************************************************************************ *************** 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 : nazare078.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 2.400 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 1.20000000 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 1.2000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2000000000 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: 1.270025 0.000000 Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.270025 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 15.321873 0.000000 1.000000 0.000000 IC 15.321873 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 32984.15 MHz ( 1.100233 cm-1) @ Nuclear repulsion energy : 33.750000000000 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: 0.03 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 -26.387861 -1.867184 -0.781618 Huckel EHT eigenvalues for symmetry : 2 -0.820906 Huckel EHT eigenvalues for symmetry : 3 -0.820906 Huckel EHT eigenvalues for symmetry : 5 -26.388667 -1.420117 -0.524952 Huckel EHT eigenvalues for symmetry : 6 -0.639094 Huckel EHT eigenvalues for symmetry : 7 -0.639094 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 10:01:57 2019 Host name : nazare078.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 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 -198.536701932 2.22D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002544 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.676758305 4.07D-01 -1.40D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.996524 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.683816645 1.05D-01 -7.06D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.999696 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -198.684455908 3.14D-02 -6.39D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.998583 @ MULPOP F _1 -0.00; F _2 -0.00; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -198.684510585 4.46D-03 -5.47D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.998814 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -198.684511716 3.89D-04 -1.13D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.998789 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -198.684511726 3.43D-05 -1.01D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.998790 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -198.684511726 2.75D-06 -7.97D-11 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.998790 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -198.684511726 3.73D-07 -4.55D-13 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.684511726480 3.73D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 18 Orbital occupations : 3 1 1 0 2 1 1 0 Sym Hartree-Fock orbital energies 1 Ag -26.41610521 -1.85882363 -0.80193964 1.48467363 1.68687013 3.52620822 3.83113977 7.46895499 2 B3u -0.84409123 1.33300408 3.49156381 3 B2u -0.84409123 1.33300408 3.49156381 4 B1g 3.83113977 5 B1u -26.41574291 -1.45647996 0.23290090 1.31443663 2.22249944 3.95886019 5.32894053 8.13793126 6 B2g -0.63047452 1.49383219 4.39318951 7 B3g -0.63047452 1.49383219 4.39318951 8 Au 3.95886019 E(LUMO) : 0.23290090 au (symmetry 5) - E(HOMO) : -0.63047452 au (symmetry 7) ------------------------------------------ gap : 0.86337542 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.025 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.684511726480 @ Nuclear repulsion: 33.750000000000 @ Electronic energy: -232.434511726480 @ Final gradient norm: 0.000000372622 Date and time (Linux) : Wed Oct 9 10:01:57 2019 Host name : nazare078.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7074 -0.0027 0.0017 -0.2887 -0.2453 0.0882 -0.0000 2 F :s 0.0025 0.6485 0.2037 -1.2881 -1.0397 0.5224 -0.0000 3 F :s -0.0005 -0.0474 0.0877 1.7100 1.1583 -0.3377 0.0000 4 F :pz -0.0013 -0.1475 0.6601 -0.5829 0.7743 -0.3337 -0.0000 5 F :pz 0.0010 0.0289 -0.0281 0.7549 -0.9210 0.2900 0.0000 6 F :dxx -0.0004 -0.0026 0.0036 -0.0768 -0.0313 0.1553 -0.3520 7 F :dyy -0.0004 -0.0026 0.0036 -0.0768 -0.0313 0.1553 0.3520 8 F :dzz -0.0006 0.0135 -0.0242 -0.0698 -0.1570 -0.3966 -0.0000 Orbital 8 1 F :s 0.3713 2 F :s 2.7879 3 F :s -0.8578 4 F :pz 0.0434 5 F :pz -0.0545 6 F :dxx -0.5948 7 F :dyy -0.5948 8 F :dzz -0.5010 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.6762 -0.9575 -0.0059 2 F :px -0.0183 1.0716 0.0699 3 F :dxz -0.0173 -0.0023 0.6844 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.6762 -0.9575 -0.0059 2 F :py -0.0183 1.0716 0.0699 3 F :dyz -0.0173 -0.0023 0.6844 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 F :dxy 0.7040 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7075 0.0019 0.0007 0.0373 0.5413 0.0000 -0.2243 2 F :s 0.0024 0.7287 -0.2832 0.2973 2.0991 0.0000 -0.6919 3 F :s -0.0017 0.0375 -0.3228 0.2613 -3.7475 -0.0000 1.7413 4 F :pz -0.0010 0.1169 0.7241 0.8920 -0.1749 -0.0000 -0.0421 5 F :pz 0.0015 -0.0302 0.3597 -1.6057 1.3000 0.0000 -0.8432 6 F :dxx -0.0003 0.0005 -0.0015 0.0092 0.0855 0.3551 -0.2930 7 F :dyy -0.0003 0.0005 -0.0015 0.0092 0.0855 -0.3551 -0.2930 8 F :dzz -0.0005 -0.0043 0.0100 0.0302 0.1323 0.0000 0.4481 Orbital 8 1 F :s 0.3063 2 F :s 2.6224 3 F :s -0.0310 4 F :pz 0.0585 5 F :pz -0.4352 6 F :dxx -0.6090 7 F :dyy -0.6090 8 F :dzz -0.6072 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.7525 -0.9127 0.0849 2 F :px 0.0182 1.3712 -0.2187 3 F :dxz 0.0003 0.0279 0.7422 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.7525 -0.9127 0.0849 2 F :py 0.0182 1.3712 -0.2187 3 F :dyz 0.0003 0.0279 0.7422 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 F :dxy 0.7103 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 : nazare078.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 -26.4161 Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.4157 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 : -199.0675964371658893 Iter. 1: Coupled cluster CC2 energy : -199.0676051684166339 Iter. 2: Coupled cluster CC2 energy : -199.0706368196464382 Iter. 3: Coupled cluster CC2 energy : -199.0709702710197746 Iter. 4: Coupled cluster CC2 energy : -199.0709646060875286 Iter. 5: Coupled cluster CC2 energy : -199.0709642365073933 Iter. 6: Coupled cluster CC2 energy : -199.0709650435267406 Iter. 7: Coupled cluster CC2 energy : -199.0709650599990255 Iter. 8: Coupled cluster CC2 energy : -199.0709650398828785 Iter. 9: Coupled cluster CC2 energy : -199.0709650401589101 CC2 energy converged to within 0.10D-07 is -199.070965040159 Final 2-norm of the CC vector function: 1.21601072D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6845117265 Total MP2 energy: -199.0675964372 Total CC2 energy: -199.0709650402 +--------------------------------------------+ ! 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. 15 Start vector guessed from diagonal ... selected element no.619 Start vector guessed from diagonal ... selected element no.415 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0932256090 29.7481820735 2 1.5566790200 42.3593909038 3 1.5901910821 43.2713005033 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.977739431200888 @@ 1 2 -197.514286020195328 @@ 1 3 -197.480773958021814 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.7482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0916 % Double Excitation Contribution : 5.9084 % ||T1||/||T2|| : 3.9906 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 | | 0.963048 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | 768 | 0.098567 | | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.138405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.194002 Printed all double excitations greater than 0.048614 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 42.3594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1045 % Double Excitation Contribution : 1.8955 % ||T1||/||T2|| : 7.1942 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 | | 0.320433 | | 3 3 | 1 1 | 13 | | -0.320433 | | 6 6 | 1 1 | 21 | | 0.622756 | | 7 7 | 1 1 | 23 | | -0.622756 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.054609 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.054609 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 831 | 0.041686 | | 7 5 3 1 | 1 1 1 2 | 15 7 | 858 | -0.041686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.198095 Printed all double excitations greater than 0.027536 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.2713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1312 % Double Excitation Contribution : 7.8688 % ||T1||/||T2|| : 3.4218 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 | | 0.471210 | | 3 3 | 1 1 | 13 | | 0.471210 | | 6 6 | 1 1 | 21 | | -0.487648 | | 7 7 | 1 1 | 23 | | -0.487648 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | 831 | -0.090443 | | 7 5 3 1 | 1 1 1 2 | 15 7 | 858 | -0.090443 | | 2 5 6 1 | 1 1 1 2 | 22 7 | 984 | 0.116990 | | 3 5 7 1 | 1 1 1 2 | 24 7 | 1029 | 0.116990 | | 3 2 7 6 | 1 1 1 1 | 24 22 | 1044 | -0.083037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.191970 Printed all double excitations greater than 0.056103 -------------------------- 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 0.9921622743 26.9981088433 2 1.3986995159 38.0605499227 3 1.4820056689 40.3274256575 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.078802765908222 @@ 1 2 -197.672265524213628 @@ 1 3 -197.588959371268629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0428 % Double Excitation Contribution (+/-): 0.2141 % / 0.7431 % ||T1||/||T2|| : 10.1721 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 | | 0.984185 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.038829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199040 Printed all double excitations greater than 0.019567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.0605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.8157 % Double Excitation Contribution (+/-): 0.0649 % / 0.1195 % ||T1||/||T2|| : 23.2694 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 | | -0.468962 | | 3 3 | 1 1 | 13 | | -0.468962 | | 6 6 | 1 1 | 21 | | -0.506825 | | 7 7 | 1 1 | 23 | | -0.506825 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | 0.008693 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | 0.008693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.199816 Printed all double excitations greater than 0.008587 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.3274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7627 % Double Excitation Contribution (+/-): 0.0580 % / 0.1794 % ||T1||/||T2|| : 20.5018 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 | | 0.457267 | | 3 3 | 1 1 | 13 | | -0.457267 | | 6 6 | 1 1 | 21 | | 0.538134 | | 7 7 | 1 1 | 23 | | -0.538134 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.009852 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.010481 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | 0.010481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9988 Printed all single excitations greater than 0.199763 Printed all double excitations greater than 0.009744 ******************************************************************************* -------------------------- 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. 14 Start vector guessed from diagonal ... selected element no.791 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2700078173 7.3472864553 2 1.3576475063 36.9434679144 3 1.6618644151 45.2216311034 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.800957222893857 @@ 2 2 -197.713317533903762 @@ 2 3 -197.409100625087945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9348 % Double Excitation Contribution : 3.0652 % ||T1||/||T2|| : 5.6236 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 | | 0.978915 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.038247 | | 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.043109 | | 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.041568 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.108995 | | 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | 0.036275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.196911 Printed all double excitations greater than 0.035015 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.9435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3816 % Double Excitation Contribution : 4.6184 % ||T1||/||T2|| : 4.5445 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 | | 0.966864 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.047516 | | 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.090778 | | 1 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.043164 | | 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.086491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.195327 Printed all double excitations greater than 0.042981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.2216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5172 % Double Excitation Contribution : 2.4828 % ||T1||/||T2|| : 6.2671 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 | | -0.985890 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 2 4 1 1 | 15 4 | 737 | -0.032049 | | 4 5 7 1 | 1 3 1 1 | 19 3 | 722 | 0.085407 | | 1 7 6 3 | 3 1 1 1 | 16 15 | 947 | -0.063353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.197502 Printed all double excitations greater than 0.031514 ******************************************************************************* -------------------------- 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. 14 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2126239398 5.7857917193 2 1.3287879761 36.1581601521 3 1.6373603387 44.5548412675 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.858341100315130 @@ 2 2 -197.742177064026947 @@ 2 3 -197.433604701423207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1167 % Double Excitation Contribution (+/-): 0.2192 % / 0.6641 % ||T1||/||T2|| : 10.5929 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 | | 0.988762 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 2 2 1 1 | 14 16 | (+) 299 | 0.020471 | | 7 4 6 2 | 1 1 1 1 | 8 5 | (+) 508 | 0.019178 | | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.026270 | | 5 5 2 1 | 6 1 1 2 | 10 7 | (-) 789 | 0.020411 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.046790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199115 Printed all double excitations greater than 0.018797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.1582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5169 % Double Excitation Contribution (+/-): 0.4856 % / 0.9976 % ||T1||/||T2|| : 8.1501 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 | | 0.969276 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.044006 | | 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.042187 | | 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | -0.038900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198511 Printed all double excitations greater than 0.024357 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.5548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1551 % Double Excitation Contribution (+/-): 0.2398 % / 0.6051 % ||T1||/||T2|| : 10.8331 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 | | 0.967308 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 2 4 1 1 | 6 4 | (+) 63 | -0.022593 | | 6 1 5 1 | 2 4 1 1 | 12 4 | (+) 69 | -0.019442 | | 4 5 7 1 | 1 3 1 1 | 19 3 | (-) 722 | 0.035398 | | 1 7 6 3 | 3 1 1 1 | 16 15 | (-) 947 | -0.027649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.199153 Printed all double excitations greater than 0.018384 ******************************************************************************* -------------------------- 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. 15 Start vector guessed from diagonal ... selected element no.816 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2700078173 7.3472864553 2 1.3576475063 36.9434679144 3 1.6618644151 45.2216311034 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.800957222893857 @@ 3 2 -197.713317533903762 @@ 3 3 -197.409100625087916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9348 % Double Excitation Contribution : 3.0652 % ||T1||/||T2|| : 5.6236 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 | | 0.978915 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.038247 | | 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.041568 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.108995 | | 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | 0.036275 | | 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.043109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.196911 Printed all double excitations greater than 0.035015 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.9435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3816 % Double Excitation Contribution : 4.6184 % ||T1||/||T2|| : 4.5445 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 | | 0.966864 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.047516 | | 7 5 1 1 | 1 4 2 2 | 3 10 | 839 | -0.043164 | | 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.090778 | | 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.086491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.195327 Printed all double excitations greater than 0.042981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.2216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5172 % Double Excitation Contribution : 2.4828 % ||T1||/||T2|| : 6.2671 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 | | -0.985890 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 5 3 1 1 | 19 3 | 722 | 0.085407 | | 1 5 7 1 | 3 4 1 1 | 17 4 | 739 | -0.032049 | | 1 7 7 3 | 2 1 1 1 | 16 15 | 947 | -0.063353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.197502 Printed all double excitations greater than 0.031514 ******************************************************************************* -------------------------- 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. 15 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2126239398 5.7857917193 2 1.3287879761 36.1581601521 3 1.6373603387 44.5548412675 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.858341100315130 @@ 3 2 -197.742177064026947 @@ 3 3 -197.433604701423207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1167 % Double Excitation Contribution (+/-): 0.2192 % / 0.6641 % ||T1||/||T2|| : 10.5929 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 | | 0.988762 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | (+) 325 | 0.020471 | | 4 1 1 2 | 1 5 1 1 | 1 9 | (+) 545 | 0.019178 | | 4 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.020411 | | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.046790 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.026270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199115 Printed all double excitations greater than 0.018797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.1582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5169 % Double Excitation Contribution (+/-): 0.4856 % / 0.9976 % ||T1||/||T2|| : 8.1501 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 | | 0.969276 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.044006 | | 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.042187 | | 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | -0.038900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198511 Printed all double excitations greater than 0.024357 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.5548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1551 % Double Excitation Contribution (+/-): 0.2398 % / 0.6051 % ||T1||/||T2|| : 10.8331 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 | | 0.967308 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 4 1 1 | 6 4 | (+) 63 | -0.022593 | | 5 1 7 1 | 1 4 1 1 | 14 4 | (+) 71 | -0.019442 | | 1 5 7 1 | 5 3 1 1 | 19 3 | (-) 722 | 0.035398 | | 1 7 7 3 | 2 1 1 1 | 16 15 | (-) 947 | -0.027649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.199153 Printed all double excitations greater than 0.018384 ******************************************************************************* -------------------------- 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. 10 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.5421590093 41.9642813136 2 1.5566793969 42.3594011605 3 1.5970759635 43.4586476560 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.528806030906111 @@ 4 2 -197.514285643270625 @@ 4 3 -197.473889076634691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 41.9643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0293 % Double Excitation Contribution : 0.9707 % ||T1||/||T2|| : 10.1003 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 | | -0.394609 | | 3 2 | 1 1 | 3 | | 0.394609 | | 6 7 | 1 1 | 10 | | -0.582598 | | 7 6 | 1 1 | 8 | | 0.582598 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.031294 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.031294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199027 Printed all double excitations greater than 0.019705 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 42.3594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4202 % Double Excitation Contribution : 2.5798 % ||T1||/||T2|| : 6.1451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.319331 | | 3 2 | 1 1 | 3 | | 0.319331 | | 6 7 | 1 1 | 10 | | 0.620571 | | 7 6 | 1 1 | 8 | | 0.620571 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.108835 | | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.041536 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.041536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.197403 Printed all double excitations greater than 0.032124 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.4586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3844 % Double Excitation Contribution : 7.6156 % ||T1||/||T2|| : 3.4830 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 | | -0.615493 | | 3 2 | 1 1 | 3 | | -0.615493 | | 6 7 | 1 1 | 10 | | 0.288208 | | 7 6 | 1 1 | 8 | | 0.288208 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.067538 | | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.081164 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.081164 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.115544 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.115544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.192234 Printed all double excitations greater than 0.055193 ******************************************************************************* -------------------------- 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. 10 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.4820086345 40.3275063550 2 1.5416896292 41.9515088333 3 1.5940423621 43.3760991627 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.588956405691164 @@ 4 2 -197.529275410937402 @@ 4 3 -197.476922678036829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 40.3275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7627 % Double Excitation Contribution (+/-): 0.0579 % / 0.1793 % ||T1||/||T2|| : 20.5051 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 | | 0.457259 | | 3 2 | 1 1 | 3 | | 0.457259 | | 6 7 | 1 1 | 10 | | 0.538141 | | 7 6 | 1 1 | 8 | | 0.538141 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.010477 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.010477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9988 Printed all single excitations greater than 0.199763 Printed all double excitations greater than 0.009742 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.9515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4123 % Double Excitation Contribution (+/-): 0.0970 % / 0.4908 % ||T1||/||T2|| : 13.0055 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 | | -0.390715 | | 3 2 | 1 1 | 3 | | 0.390715 | | 6 7 | 1 1 | 10 | | -0.586847 | | 7 6 | 1 1 | 8 | | 0.586847 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.047217 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.016017 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | 0.016017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9984 Printed all single excitations greater than 0.199411 Printed all double excitations greater than 0.015333 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.3761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6248 % Double Excitation Contribution (+/-): 1.3869 % / 1.9883 % ||T1||/||T2|| : 5.3505 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 | | -0.532650 | | 3 2 | 1 1 | 3 | | -0.532650 | | 6 7 | 1 1 | 10 | | 0.446464 | | 7 6 | 1 1 | 8 | | 0.446464 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.055932 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.055932 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.043227 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.045844 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.043227 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.045844 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.059915 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.059915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.196596 Printed all double excitations greater than 0.036743 ******************************************************************************* -------------------------- 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 0.7035591058 19.1448171436 2 1.3910508079 37.8524179889 3 1.4111428963 38.3991515274 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.367405934314235 @@ 5 2 -197.679914232275223 @@ 5 3 -197.659822143820975 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2688 % Double Excitation Contribution : 2.7312 % ||T1||/||T2|| : 5.9678 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 | | 0.956595 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.100353 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.035167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.197250 Printed all double excitations greater than 0.033052 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.8524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7907 % Double Excitation Contribution : 3.2093 % ||T1||/||T2|| : 5.4918 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 | | 0.693484 | | 3 7 | 1 1 | 24 | | -0.693484 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | 0.069975 | | 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | -0.069975 | | 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | -0.049906 | | 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | 0.049906 | | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.045926 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.045926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.196765 Printed all double excitations greater than 0.035829 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.3992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0109 % Double Excitation Contribution : 7.9891 % ||T1||/||T2|| : 3.3937 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 | | -0.372309 | | 3 7 | 1 1 | 24 | | -0.372309 | | 5 1 | 1 1 | 1 | | 0.787790 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.164255 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.103448 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.103448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.191845 Printed all double excitations greater than 0.056530 ******************************************************************************* -------------------------- 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 0.4183686916 11.3843912074 2 1.2673184884 34.4854903030 3 1.3433300030 36.5538688334 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.652596348600838 @@ 5 2 -197.803646551803695 @@ 5 3 -197.727635037122099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5848 % Double Excitation Contribution (+/-): 0.1122 % / 0.3030 % ||T1||/||T2|| : 15.4867 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 | | 0.988939 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.013952 | | 5 1 1 1 | 2 2 1 2 | 2 7 | (-) 152 | 0.013545 | | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.015732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.199584 Printed all double excitations greater than 0.012888 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.4855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2723 % Double Excitation Contribution (+/-): 0.2533 % / 0.4744 % ||T1||/||T2|| : 11.6801 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 | | -0.600625 | | 3 7 | 1 1 | 24 | | -0.600625 | | 5 1 | 1 1 | 1 | | -0.420323 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | -0.025881 | | 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | -0.025881 | | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.017119 | | 6 1 1 2 | 1 1 2 1 | 3 5 | (+) 679 | 0.021498 | | 7 1 1 3 | 1 1 2 1 | 3 6 | (+) 1059 | 0.021498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.199271 Printed all double excitations greater than 0.017061 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.5539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9711 % Double Excitation Contribution (+/-): 0.3981 % / 0.6308 % ||T1||/||T2|| : 9.8077 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 | | -0.693526 | | 3 7 | 1 1 | 24 | | 0.693526 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | -0.031691 | | 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | 0.031691 | | 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | 0.020934 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.020934 | | 6 1 1 2 | 1 1 2 1 | 3 5 | (+) 679 | 0.029674 | | 7 1 1 3 | 1 1 2 1 | 3 6 | (+) 1059 | -0.029674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198968 Printed all double excitations greater than 0.020287 ******************************************************************************* -------------------------- 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 0.4643020087 12.6343003493 2 1.5197382116 41.3541803732 3 1.5783769269 42.9498209856 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.606663031419714 @@ 6 2 -197.551226828602495 @@ 6 3 -197.492588113274991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6693 % Double Excitation Contribution : 4.3307 % ||T1||/||T2|| : 4.7001 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 | | 0.972872 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.048088 | | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.143700 | | 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | 0.042593 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.056845 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.049044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.195621 Printed all double excitations greater than 0.041621 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.3542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5135 % Double Excitation Contribution : 2.4865 % ||T1||/||T2|| : 6.2623 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 | | 0.759485 | | 5 2 | 2 1 | 6 | | -0.608725 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.075676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197498 Printed all double excitations greater than 0.031537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.9498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9728 % Double Excitation Contribution : 9.0272 % ||T1||/||T2|| : 3.1745 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 | | -0.595002 | | 5 2 | 2 1 | 6 | | -0.740228 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.175655 | | 1 1 5 2 | 3 1 1 1 | 19 5 | 119 | -0.138808 | | 6 5 2 6 | 1 5 1 1 | 13 17 | 413 | 0.063383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.190759 Printed all double excitations greater than 0.060091 ******************************************************************************* -------------------------- 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 0.4199455626 11.4273000518 2 1.4636997453 39.8292961385 3 1.5747488128 42.8510949798 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.651019477537375 @@ 6 2 -197.607265294816784 @@ 6 3 -197.496216227339119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9299 % Double Excitation Contribution (+/-): 0.2251 % / 0.8451 % ||T1||/||T2|| : 9.6150 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 | | 0.988049 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.058645 | | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.028139 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.024042 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.022257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198927 Printed all double excitations greater than 0.020689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.8293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3555 % Double Excitation Contribution (+/-): 0.1631 % / 0.4814 % ||T1||/||T2|| : 12.4160 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 | | 0.797691 | | 5 2 | 2 1 | 6 | | -0.575845 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.023221 | | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.018164 | | 5 1 2 1 | 3 1 1 2 | 7 6 | (+) 577 | -0.021175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199354 Printed all double excitations greater than 0.016056 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.8511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5372 % Double Excitation Contribution (+/-): 1.2764 % / 2.1864 % ||T1||/||T2|| : 5.2800 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 | | 0.562018 | | 1 6 | 2 1 | 15 | | 0.215424 | | 5 2 | 2 1 | 6 | | 0.771627 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 2 1 1 | 3 6 | (+) 128 | 0.076628 | | 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | 0.083088 | | 1 1 5 2 | 3 1 1 1 | 19 5 | (-) 119 | 0.068340 | | 5 1 2 1 | 3 1 1 2 | 7 6 | (+) 577 | -0.051441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.196507 Printed all double excitations greater than 0.037217 ******************************************************************************* -------------------------- 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 0.4643020087 12.6343003493 2 1.5197382116 41.3541803732 3 1.5783769269 42.9498209856 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.606663031419714 @@ 7 2 -197.551226828602495 @@ 7 3 -197.492588113274991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6693 % Double Excitation Contribution : 4.3307 % ||T1||/||T2|| : 4.7001 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 | | 0.972872 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.048088 | | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.143700 | | 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | 0.042593 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.056845 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.049044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.195621 Printed all double excitations greater than 0.041621 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.3542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5135 % Double Excitation Contribution : 2.4865 % ||T1||/||T2|| : 6.2623 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 | | 0.759485 | | 5 3 | 2 1 | 7 | | -0.608725 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.075676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197498 Printed all double excitations greater than 0.031537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.9498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9728 % Double Excitation Contribution : 9.0272 % ||T1||/||T2|| : 3.1745 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 | | -0.595002 | | 5 3 | 2 1 | 7 | | -0.740228 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 20 5 | 120 | -0.138808 | | 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.175655 | | 5 5 1 7 | 2 6 1 1 | 2 19 | 452 | 0.063383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.190759 Printed all double excitations greater than 0.060091 ******************************************************************************* -------------------------- 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 0.4199455626 11.4273000518 2 1.4636997453 39.8292961385 3 1.5747488128 42.8510949798 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.651019477537375 @@ 7 2 -197.607265294816784 @@ 7 3 -197.496216227339119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9299 % Double Excitation Contribution (+/-): 0.2251 % / 0.8451 % ||T1||/||T2|| : 9.6150 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 | | 0.988049 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.058645 | | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.028139 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.022257 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.024042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198927 Printed all double excitations greater than 0.020689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.8293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3555 % Double Excitation Contribution (+/-): 0.1631 % / 0.4814 % ||T1||/||T2|| : 12.4160 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 | | 0.797691 | | 5 3 | 2 1 | 7 | | -0.575845 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.023221 | | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.018164 | | 3 1 5 1 | 1 2 1 2 | 12 7 | (+) 810 | -0.021175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199354 Printed all double excitations greater than 0.016056 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.8511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5372 % Double Excitation Contribution (+/-): 1.2764 % / 2.1864 % ||T1||/||T2|| : 5.2800 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 | | 0.562018 | | 1 7 | 2 1 | 16 | | 0.215424 | | 5 3 | 2 1 | 7 | | 0.771627 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 20 5 | (-) 120 | 0.068340 | | 5 1 1 3 | 4 1 1 1 | 4 6 | (+) 129 | 0.076628 | | 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | 0.083088 | | 3 1 5 1 | 1 2 1 2 | 12 7 | (+) 810 | -0.051441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.196507 Printed all double excitations greater than 0.037217 ******************************************************************************* -------------------------- 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.755 Start vector guessed from diagonal ... selected element no.376 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3835114610 37.6472619243 2 1.3910520391 37.8524514911 3 1.7570252207 47.8110883464 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.687453579153839 @@ 8 2 -197.679913001093837 @@ 8 3 -197.313939819484375 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.6473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9911 % Double Excitation Contribution : 3.0089 % ||T1||/||T2|| : 5.6775 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 | | -0.692979 | | 3 6 | 1 1 | 8 | | 0.693068 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.048177 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.068595 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.068583 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.048184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.196968 Printed all double excitations greater than 0.034693 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.8525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7909 % Double Excitation Contribution : 3.2091 % ||T1||/||T2|| : 5.4920 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 | | 0.693542 | | 3 6 | 1 1 | 8 | | 0.693428 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.049907 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.069965 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.069970 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.049902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.196765 Printed all double excitations greater than 0.035828 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.8111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0254 % Double Excitation Contribution : 5.9746 % ||T1||/||T2|| : 3.9671 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 | | -0.685279 | | 7 2 | 1 1 | 3 | | 0.684899 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.098564 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | -0.071000 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.071041 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.098508 | | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.057507 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.057538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.193933 Printed all double excitations greater than 0.048886 ******************************************************************************* -------------------------- 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. 8 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3433254076 36.5537437866 2 1.3839402907 37.6589309737 3 1.7338320281 47.1799694718 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.727639632509067 @@ 8 2 -197.687024749465763 @@ 8 3 -197.337133012072087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.5537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9709 % Double Excitation Contribution (+/-): 0.3982 % / 0.6309 % ||T1||/||T2|| : 9.8067 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 | | 0.693521 | | 3 6 | 1 1 | 8 | | 0.693531 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.020936 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.031698 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.031699 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.020936 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.029679 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.029680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198968 Printed all double excitations greater than 0.020289 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.6589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7251 % Double Excitation Contribution (+/-): 0.4919 % / 0.7830 % ||T1||/||T2|| : 8.8000 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 | | -0.699216 | | 3 6 | 1 1 | 8 | | 0.699205 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.023141 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.024323 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.034620 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | -0.034620 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.023141 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.024323 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.032468 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | 0.032467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198721 Printed all double excitations greater than 0.022582 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.1800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3621 % Double Excitation Contribution (+/-): 1.0101 % / 1.6278 % ||T1||/||T2|| : 6.0752 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 | | 0.693115 | | 7 2 | 1 1 | 3 | | 0.693159 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.047363 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.051599 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.038764 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | -0.038766 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.047367 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.051603 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.037210 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | 0.037211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197344 Printed all double excitations greater than 0.032483 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 : -199.0709650401589101 Iter. 1: Coupled cluster CCSD energy : -199.0683174299130087 Iter. 2: Coupled cluster CCSD energy : -199.0746916649052025 Iter. 3: Coupled cluster CCSD energy : -199.0752392870476513 Iter. 4: Coupled cluster CCSD energy : -199.0753530193685776 Iter. 5: Coupled cluster CCSD energy : -199.0753524362559119 Iter. 6: Coupled cluster CCSD energy : -199.0753328411823304 Iter. 7: Coupled cluster CCSD energy : -199.0753337063175366 Iter. 8: Coupled cluster CCSD energy : -199.0753332005011202 Iter. 9: Coupled cluster CCSD energy : -199.0753332109820803 Iter. 10: Coupled cluster CCSD energy : -199.0753331874914807 Iter. 11: Coupled cluster CCSD energy : -199.0753331914081627 CCSD energy converged to within 0.10D-07 is -199.075333191408 Final 2-norm of the CC vector function: 2.96685669D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6845117265 Total RSTAR energy: -199.0709650402 Total CCSD energy: -199.0753331914 +--------------------------------------------+ ! 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 0.6634263830 18.0527502018 2 0.6731425616 18.3171408707 3 1.0335904773 28.1254275937 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.411906808446844 @@ 1 2 -198.402190629846785 @@ 1 3 -198.041742714102668 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.0528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1528 % Double Excitation Contribution : 99.8472 % ||T1||/||T2|| : 0.0391 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 | | 0.007853 | | 3 3 | 1 1 | 13 | | -0.007853 | | 6 6 | 1 1 | 21 | | -0.024676 | | 6 6 | 2 1 | 22 | | -0.009083 | | 7 7 | 1 1 | 23 | | 0.024676 | | 7 7 | 2 1 | 24 | | 0.009083 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.636754 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.636754 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.274753 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.274753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.007819 Printed all double excitations greater than 0.199847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2957 % Double Excitation Contribution : 98.7043 % ||T1||/||T2|| : 0.1146 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 | | -0.105868 | | 6 6 | 1 1 | 21 | | 0.024927 | | 7 7 | 1 1 | 23 | | 0.024927 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.625954 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.625954 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.286155 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.286155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.022766 Printed all double excitations greater than 0.198700 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.9004 % Double Excitation Contribution : 19.0996 % ||T1||/||T2|| : 2.0581 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 | | 0.892644 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | 768 | 0.100771 | | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.340333 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.129919 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.129919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.179889 Printed all double excitations greater than 0.087406 -------------------------- 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 0.9823583464 26.7313303945 2 1.3899514989 37.8225042701 3 1.4737364124 40.1024077434 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.092974845055238 @@ 1 2 -197.685381692495753 @@ 1 3 -197.601596778958964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.7313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7189 % Double Excitation Contribution (+/-): 0.1659 % / 1.1152 % ||T1||/||T2|| : 8.7784 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 | | 0.982337 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.052028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198715 Printed all double excitations greater than 0.022637 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.8225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6423 % Double Excitation Contribution (+/-): 0.0781 % / 0.2796 % ||T1||/||T2|| : 16.6894 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 | | -0.475754 | | 3 3 | 1 1 | 13 | | -0.475754 | | 6 6 | 1 1 | 21 | | -0.500094 | | 7 7 | 1 1 | 23 | | -0.500094 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | -0.015441 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.015441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.199642 Printed all double excitations greater than 0.011962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.1024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5840 % Double Excitation Contribution (+/-): 0.0517 % / 0.3643 % ||T1||/||T2|| : 15.4727 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 | | 0.472171 | | 3 3 | 1 1 | 13 | | -0.472171 | | 6 6 | 1 1 | 21 | | 0.524257 | | 7 7 | 1 1 | 23 | | -0.524257 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.016595 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.016595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9981 Printed all single excitations greater than 0.199584 Printed all double excitations greater than 0.012899 ******************************************************************************* -------------------------- 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 0.2668593234 7.2616115779 2 1.1865721396 32.2882703847 3 1.3551400865 36.8752375525 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.808473868050015 @@ 2 2 -197.888761051765385 @@ 2 3 -197.720193104891422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4903 % Double Excitation Contribution : 4.5097 % ||T1||/||T2|| : 4.6016 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 | | 0.971463 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.050468 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.155830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.195438 Printed all double excitations greater than 0.042472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.2883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0511 % Double Excitation Contribution : 95.9489 % ||T1||/||T2|| : 0.2055 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 | | 0.063756 | | 5 6 | 1 1 | 13 | | 0.133908 | | 5 6 | 2 1 | 14 | | 0.121824 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.308392 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.911311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.040255 Printed all double excitations greater than 0.195907 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.8752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2791 % Double Excitation Contribution : 7.7209 % ||T1||/||T2|| : 3.4571 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 | | 0.947393 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.059052 | | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.058085 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.099375 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.064589 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.087962 | | 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.090120 | | 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.106235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.192124 Printed all double excitations greater than 0.055573 ******************************************************************************* -------------------------- 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 0.2097442086 5.7074302453 2 1.1426803595 31.0939142909 3 1.3236191001 36.0175078801 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.865588982835845 @@ 2 2 -197.932652831933012 @@ 2 3 -197.751714091323151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9202 % Double Excitation Contribution (+/-): 0.1556 % / 0.9242 % ||T1||/||T2|| : 9.5715 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 | | 0.987430 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.029945 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.061708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198917 Printed all double excitations greater than 0.020782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.0939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.6489 % Double Excitation Contribution (+/-): 1.6290 % / 88.7221 % ||T1||/||T2|| : 0.3268 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 | | -0.133614 | | 5 6 | 1 1 | 13 | | -0.173811 | | 5 6 | 2 1 | 14 | | -0.188595 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.257377 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.887074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.062125 Printed all double excitations greater than 0.190106 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.0175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8684 % Double Excitation Contribution (+/-): 0.3677 % / 1.7639 % ||T1||/||T2|| : 6.7759 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 | | 0.960494 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | -0.035946 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.033608 | | 5 5 6 5 | 2 2 1 1 | 14 16 | (-) 299 | -0.032436 | | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.038789 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.035806 | | 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.039331 | | 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.043008 | | 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | -0.048085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.197857 Printed all double excitations greater than 0.029200 ******************************************************************************* -------------------------- 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 0.2668593234 7.2616115779 2 1.1865721396 32.2882703847 3 1.3551400865 36.8752375525 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.808473868050015 @@ 3 2 -197.888761051765385 @@ 3 3 -197.720193104891422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4903 % Double Excitation Contribution : 4.5097 % ||T1||/||T2|| : 4.6016 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 | | 0.971463 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.050468 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.155830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.195438 Printed all double excitations greater than 0.042472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.2883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0511 % Double Excitation Contribution : 95.9489 % ||T1||/||T2|| : 0.2055 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 | | 0.063756 | | 5 7 | 1 1 | 14 | | 0.133908 | | 5 7 | 2 1 | 15 | | 0.121824 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.308392 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.911311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.040255 Printed all double excitations greater than 0.195907 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.8752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2791 % Double Excitation Contribution : 7.7209 % ||T1||/||T2|| : 3.4571 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 | | 0.947393 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.064589 | | 1 5 3 5 | 4 5 1 1 | 9 19 | 351 | -0.059052 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.099375 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.058085 | | 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.090120 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.087962 | | 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.106235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.192124 Printed all double excitations greater than 0.055573 ******************************************************************************* -------------------------- 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 0.2097442086 5.7074302453 2 1.1426803595 31.0939142909 3 1.3236191001 36.0175078801 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.865588982835845 @@ 3 2 -197.932652831933041 @@ 3 3 -197.751714091323151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9202 % Double Excitation Contribution (+/-): 0.1556 % / 0.9242 % ||T1||/||T2|| : 9.5715 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 | | 0.987430 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.061708 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.029945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198917 Printed all double excitations greater than 0.020782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.0939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.6489 % Double Excitation Contribution (+/-): 1.6290 % / 88.7221 % ||T1||/||T2|| : 0.3268 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 | | -0.133614 | | 5 7 | 1 1 | 14 | | -0.173811 | | 5 7 | 2 1 | 15 | | -0.188595 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.257377 | | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.887074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.062125 Printed all double excitations greater than 0.190106 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.0175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8684 % Double Excitation Contribution (+/-): 0.3677 % / 1.7639 % ||T1||/||T2|| : 6.7759 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 | | 0.960494 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | -0.032436 | | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.038789 | | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.033608 | | 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | -0.035946 | | 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.039331 | | 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.043008 | | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.035806 | | 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | -0.048085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.197857 Printed all double excitations greater than 0.029200 ******************************************************************************* -------------------------- 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 0.6634256797 18.0527310653 2 1.2675927962 34.4929545980 3 1.5353526960 41.7790721088 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.411907511700747 @@ 4 2 -197.807740395252949 @@ 4 3 -197.539980495402915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.0527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0778 % Double Excitation Contribution : 99.9222 % ||T1||/||T2|| : 0.0279 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 | | 0.005600 | | 3 2 | 1 1 | 3 | | 0.005600 | | 6 7 | 1 1 | 10 | | -0.017608 | | 6 7 | 2 1 | 11 | | -0.006484 | | 7 6 | 1 1 | 8 | | -0.017608 | | 7 6 | 2 1 | 9 | | -0.006484 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.908797 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.392138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.005579 Printed all double excitations greater than 0.199922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.4930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7856 % Double Excitation Contribution : 99.2144 % ||T1||/||T2|| : 0.0890 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 | | -0.052261 | | 3 2 | 1 1 | 3 | | -0.052261 | | 6 7 | 1 1 | 10 | | -0.033327 | | 7 6 | 1 1 | 8 | | -0.033327 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.376520 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.896987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.017727 Printed all double excitations greater than 0.199213 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.7791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6906 % Double Excitation Contribution : 1.3094 % ||T1||/||T2|| : 8.6816 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 | | -0.438566 | | 3 2 | 1 1 | 3 | | 0.438566 | | 6 7 | 1 1 | 10 | | -0.548729 | | 7 6 | 1 1 | 8 | | 0.548729 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.026499 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.026499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.198686 Printed all double excitations greater than 0.022886 ******************************************************************************* -------------------------- 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 0.6439864846 17.5237636597 2 1.1926939679 32.4548538048 3 1.4737367997 40.1024182814 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.431346706761929 @@ 4 2 -197.882639223532124 @@ 4 3 -197.601596391692141 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3103 % Double Excitation Contribution (+/-): 0.0638 % / 99.6259 % ||T1||/||T2|| : 0.0558 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 | | 0.035937 | | 6 7 | 2 1 | 11 | | 0.013320 | | 7 6 | 1 1 | 8 | | -0.035937 | | 7 6 | 2 1 | 9 | | -0.013320 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.927294 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.340228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.011142 Printed all double excitations greater than 0.199689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.4549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2389 % Double Excitation Contribution (+/-): 0.0828 % / 97.6783 % ||T1||/||T2|| : 0.1513 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 | | 0.089943 | | 3 2 | 1 1 | 3 | | -0.089943 | | 6 7 | 1 1 | 10 | | 0.052686 | | 7 6 | 1 1 | 8 | | -0.052686 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.322455 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.910439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.029926 Printed all double excitations greater than 0.197748 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.1024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5841 % Double Excitation Contribution (+/-): 0.0517 % / 0.3642 % ||T1||/||T2|| : 15.4736 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 | | 0.472159 | | 3 2 | 1 1 | 3 | | 0.472159 | | 6 7 | 1 1 | 10 | | 0.524268 | | 7 6 | 1 1 | 8 | | 0.524268 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.016606 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.016606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9981 Printed all single excitations greater than 0.199584 Printed all double excitations greater than 0.012898 ******************************************************************************* -------------------------- 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 0.7004170031 19.0593161786 2 1.1808982469 32.1338759103 3 1.1908996624 32.4060282697 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.374916188307651 @@ 5 2 -197.894434944470277 @@ 5 3 -197.884433528985909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8177 % Double Excitation Contribution : 4.1823 % ||T1||/||T2|| : 4.7865 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 | | 0.947756 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.045239 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.137915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.195773 Printed all double excitations greater than 0.040901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.1339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0498 % Double Excitation Contribution : 98.9502 % ||T1||/||T2|| : 0.1030 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 | | -0.066651 | | 3 7 | 1 1 | 24 | | 0.066651 | | 6 2 | 1 1 | 13 | | -0.026967 | | 7 3 | 1 1 | 15 | | 0.026967 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.685593 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.685593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.020492 Printed all double excitations greater than 0.198947 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.4060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.8583 % Double Excitation Contribution : 85.1417 % ||T1||/||T2|| : 0.4177 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 | | 0.083912 | | 3 7 | 1 1 | 24 | | 0.083912 | | 5 1 | 1 1 | 1 | | -0.361795 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.623305 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.623305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.077093 Printed all double excitations greater than 0.184544 ******************************************************************************* -------------------------- 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 0.4106043988 11.1731140543 2 0.7440067222 20.2454527722 3 0.7469143020 20.3245720426 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.664728792598595 @@ 5 2 -198.331326469222716 @@ 5 3 -198.328418889446908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5099 % Double Excitation Contribution (+/-): 0.1012 % / 0.3889 % ||T1||/||T2|| : 14.2490 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 | | 0.988175 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.016204 | | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.014846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199509 Printed all double excitations greater than 0.014002 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3755 % Double Excitation Contribution (+/-): 0.0632 % / 99.5613 % ||T1||/||T2|| : 0.0614 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 | | 0.034986 | | 3 7 | 1 1 | 24 | | -0.034986 | | 6 2 | 1 1 | 13 | | -0.021008 | | 7 3 | 1 1 | 15 | | 0.021008 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.699965 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.699965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.012255 Printed all double excitations greater than 0.199624 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6882 % Double Excitation Contribution (+/-): 0.0621 % / 99.2498 % ||T1||/||T2|| : 0.0832 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 | | 0.037170 | | 3 7 | 1 1 | 24 | | 0.037170 | | 5 1 | 1 1 | 1 | | 0.039649 | | 5 1 | 1 2 | 7 | | 0.036183 | | 6 2 | 1 1 | 13 | | -0.019650 | | 7 3 | 1 1 | 15 | | -0.019650 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.698729 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.698729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.016591 Printed all double excitations greater than 0.199311 ******************************************************************************* -------------------------- 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 0.4464185227 12.1476659394 2 1.0299477577 28.0263041518 3 1.5112214508 41.1224275235 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.628914668717954 @@ 6 2 -198.045385433676984 @@ 6 3 -197.564111740627055 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4389 % Double Excitation Contribution : 9.5611 % ||T1||/||T2|| : 3.0756 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 | | 0.945730 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.072886 | | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.262007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.190199 Printed all double excitations greater than 0.061842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.0263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.1844 % Double Excitation Contribution : 91.8156 % ||T1||/||T2|| : 0.2986 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 | | 0.072683 | | 5 2 | 1 1 | 5 | | 0.265527 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.923587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.057217 Printed all double excitations greater than 0.191641 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.1224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0070 % Double Excitation Contribution : 4.9930 % ||T1||/||T2|| : 4.3621 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 | | 0.774834 | | 5 2 | 2 1 | 6 | | -0.561182 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.067789 | | 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | 0.051865 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.099683 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.055367 | | 6 1 1 1 | 1 2 2 2 | 3 7 | 592 | -0.051752 | | 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | -0.052623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.194943 Printed all double excitations greater than 0.044690 ******************************************************************************* -------------------------- 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 0.4122665856 11.2183444577 2 0.9577182685 26.0608397692 3 1.4521452876 39.5148833496 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.663066605808183 @@ 6 2 -198.117614922903499 @@ 6 3 -197.623187903807150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2691 % Double Excitation Contribution (+/-): 0.1375 % / 1.5933 % ||T1||/||T2|| : 7.5349 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 | | 0.984487 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.100994 | | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.028537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198262 Printed all double excitations greater than 0.026312 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.6406 % Double Excitation Contribution (+/-): 1.3773 % / 81.9821 % ||T1||/||T2|| : 0.4468 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 | | 0.150820 | | 5 2 | 1 1 | 5 | | 0.357460 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.875311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.081586 Printed all double excitations greater than 0.182603 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.5149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8066 % Double Excitation Contribution (+/-): 0.1391 % / 1.0543 % ||T1||/||T2|| : 9.0991 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 | | 0.784055 | | 5 2 | 2 1 | 6 | | -0.588550 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | 0.022212 | | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.050927 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.022190 | | 5 1 2 1 | 3 1 1 2 | 7 6 | (-) 577 | 0.032083 | | 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.022667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198803 Printed all double excitations greater than 0.021849 ******************************************************************************* -------------------------- 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 0.4464185227 12.1476659394 2 1.0299477577 28.0263041518 3 1.5112214508 41.1224275235 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.628914668717954 @@ 7 2 -198.045385433676984 @@ 7 3 -197.564111740627055 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4389 % Double Excitation Contribution : 9.5611 % ||T1||/||T2|| : 3.0756 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 | | 0.945730 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.072886 | | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.262007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.190199 Printed all double excitations greater than 0.061842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.0263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.1844 % Double Excitation Contribution : 91.8156 % ||T1||/||T2|| : 0.2986 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 | | 0.072683 | | 5 3 | 1 1 | 6 | | 0.265527 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.923587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.057217 Printed all double excitations greater than 0.191641 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.1224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0070 % Double Excitation Contribution : 4.9930 % ||T1||/||T2|| : 4.3621 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 | | 0.774834 | | 5 3 | 2 1 | 7 | | -0.561182 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.067789 | | 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | 0.051865 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.099683 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.055367 | | 5 1 3 1 | 5 3 1 2 | 10 8 | 827 | -0.051752 | | 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | -0.052623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.194943 Printed all double excitations greater than 0.044690 ******************************************************************************* -------------------------- 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 0.4122665856 11.2183444577 2 0.9577182685 26.0608397692 3 1.4521452876 39.5148833496 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.663066605808183 @@ 7 2 -198.117614922903499 @@ 7 3 -197.623187903807150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2691 % Double Excitation Contribution (+/-): 0.1375 % / 1.5933 % ||T1||/||T2|| : 7.5349 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 | | 0.984487 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.100994 | | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.028537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198262 Printed all double excitations greater than 0.026312 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.6406 % Double Excitation Contribution (+/-): 1.3773 % / 81.9821 % ||T1||/||T2|| : 0.4468 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 | | 0.150820 | | 5 3 | 1 1 | 6 | | 0.357460 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.875311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.081586 Printed all double excitations greater than 0.182603 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.5149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8066 % Double Excitation Contribution (+/-): 0.1391 % / 1.0543 % ||T1||/||T2|| : 9.0991 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 | | 0.784055 | | 5 3 | 2 1 | 7 | | -0.588550 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | 0.022212 | | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.050927 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.022190 | | 3 1 5 1 | 1 2 1 2 | 12 7 | (-) 810 | 0.032083 | | 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.022667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198803 Printed all double excitations greater than 0.021849 ******************************************************************************* -------------------------- 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 1 1.39153585D+00 3.53567310D-02 *** CCRED WARNING **** COMPLEX VALUE. 2 1.39153585D+00-3.53567310D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 1.39153585 2 1.39153585 3 1.39708870 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.03535673 2 -0.03535673 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7400962821 20.1390442840 2 1.1808982469 32.1338759096 3 1.3886710353 37.7876610838 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.335236909328785 @@ 8 2 -197.894434944495998 @@ 8 3 -197.686662156072344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0927 % Double Excitation Contribution : 99.9073 % ||T1||/||T2|| : 0.0305 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 | | -0.017271 | | 3 6 | 1 1 | 8 | | 0.017271 | | 6 3 | 1 1 | 5 | | 0.010673 | | 7 2 | 1 1 | 3 | | -0.010673 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.701174 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.701174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.006088 Printed all double excitations greater than 0.199907 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.1339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0498 % Double Excitation Contribution : 98.9502 % ||T1||/||T2|| : 0.1030 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 | | -0.066651 | | 3 6 | 1 1 | 8 | | -0.066651 | | 6 3 | 1 1 | 5 | | -0.026967 | | 7 2 | 1 1 | 3 | | -0.026967 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.685593 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.685593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.020492 Printed all double excitations greater than 0.198947 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.7877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0901 % Double Excitation Contribution : 2.9099 % ||T1||/||T2|| : 5.7762 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 | | -0.689881 | | 3 6 | 1 1 | 8 | | 0.689881 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.041463 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.067047 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.067047 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.041463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.197069 Printed all double excitations greater than 0.034117 ******************************************************************************* -------------------------- 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 0.7440069204 20.2454581663 2 1.0920345377 29.7157713746 3 1.3458298069 36.6218919556 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.331326270993998 @@ 8 2 -197.983298653754417 @@ 8 3 -197.729503384550043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3756 % Double Excitation Contribution (+/-): 0.0632 % / 99.5613 % ||T1||/||T2|| : 0.0614 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 | | 0.034989 | | 3 6 | 1 1 | 8 | | 0.034989 | | 6 3 | 1 1 | 5 | | -0.021010 | | 7 2 | 1 1 | 3 | | -0.021010 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.699964 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.699964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.012256 Printed all double excitations greater than 0.199624 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5001 % Double Excitation Contribution (+/-): 0.0873 % / 97.4126 % ||T1||/||T2|| : 0.1601 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 | | 0.099866 | | 3 6 | 1 1 | 8 | | -0.099866 | | 6 3 | 1 1 | 5 | | 0.047130 | | 7 2 | 1 1 | 3 | | -0.047130 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.680335 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.680335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.031623 Printed all double excitations greater than 0.197484 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.6219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0942 % Double Excitation Contribution (+/-): 0.2580 % / 0.6478 % ||T1||/||T2|| : 10.4593 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 | | 0.689015 | | 3 6 | 1 1 | 8 | | 0.689015 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.031752 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.031752 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.025048 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.025048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.199092 Printed all double excitations greater than 0.019035 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 : -199.0753331914081627 Iter. 1: Coupled cluster CC3 energy : -199.0820119594797575 Iter. 2: Coupled cluster CC3 energy : -199.0817258887827563 Iter. 3: Coupled cluster CC3 energy : -199.0820972728860738 Iter. 4: Coupled cluster CC3 energy : -199.0821262888538570 Iter. 5: Coupled cluster CC3 energy : -199.0821111918266979 Iter. 6: Coupled cluster CC3 energy : -199.0821129781836589 Iter. 7: Coupled cluster CC3 energy : -199.0821129897783237 Iter. 8: Coupled cluster CC3 energy : -199.0821130381382318 Iter. 9: Coupled cluster CC3 energy : -199.0821130101967356 Iter. 10: Coupled cluster CC3 energy : -199.0821129852942022 Iter. 11: Coupled cluster CC3 energy : -199.0821129879007287 CC3 energy converged to within 0.10D-07 is -199.082112987901 Final 2-norm of the CC vector function: 9.92903069D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6845117265 Total RSTAR energy: -199.0753331914 Total CC3 energy: -199.0821129879 +--------------------------------------------+ ! 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= 1.033590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5386044849 14.6561735753 2 0.5556634089 15.1203705097 3 0.9873535632 26.8672571601 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.543508503018813 @@ 1 2 -198.526449579048375 @@ 1 3 -198.094759424671196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1139 % Double Excitation Contribution : 99.8861 % ||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 | | +=============================================================================+ | 6 6 | 1 1 | 21 | | -0.021053 | | 6 6 | 2 1 | 22 | | -0.008963 | | 7 7 | 1 1 | 23 | | 0.021053 | | 7 7 | 2 1 | 24 | | 0.008963 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.654296 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.654296 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.231516 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.231516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.006749 Printed all double excitations greater than 0.199886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8645 % Double Excitation Contribution : 99.1355 % ||T1||/||T2|| : 0.0934 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 | | -0.085667 | | 6 6 | 1 1 | 21 | | 0.021171 | | 7 7 | 1 1 | 23 | | 0.021171 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.639475 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.639475 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.258026 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.258026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.018596 Printed all double excitations greater than 0.199134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.2724 % Double Excitation Contribution : 35.7276 % ||T1||/||T2|| : 1.3413 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 | | 0.794436 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.437688 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.241503 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.241503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.160340 Printed all double excitations greater than 0.119545 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= 0.987354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.539796 14.688606 2 0.556745 15.149804 3 0.988005 26.884996 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= 0.988005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.539780 14.688164 2 0.556730 15.149403 3 0.988000 26.884851 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.094112879861171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1143 % Double Excitation Contribution : 99.8857 % ||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 | | +=============================================================================+ | 6 6 | 1 1 | 21 | | -0.021101 | | 6 6 | 2 1 | 22 | | -0.008960 | | 7 7 | 1 1 | 23 | | 0.021101 | | 7 7 | 2 1 | 24 | | 0.008960 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.654012 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.654012 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.232273 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.232273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.006762 Printed all double excitations greater than 0.199886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8659 % Double Excitation Contribution : 99.1341 % ||T1||/||T2|| : 0.0935 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 | | -0.085728 | | 6 6 | 1 1 | 21 | | 0.021204 | | 7 7 | 1 1 | 23 | | 0.021204 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.639249 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.639249 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.258579 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.258579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.018611 Printed all double excitations greater than 0.199132 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.5255 % Double Excitation Contribution : 35.4745 % ||T1||/||T2|| : 1.3487 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 | | 0.796015 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.437166 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.239476 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.239476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.160655 Printed all double excitations greater than 0.119121 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= 0.556730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.549773 14.960075 2 0.565862 15.397875 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= 0.565862 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.549577 14.954759 2 0.565683 15.393026 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= 0.565683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.549581 14.954860 2 0.565687 15.393119 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 -198.516426267847322 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1171 % Double Excitation Contribution : 99.8829 % ||T1||/||T2|| : 0.0342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | -0.021382 | | 6 6 | 2 1 | 22 | | -0.008945 | | 7 7 | 1 1 | 23 | | 0.021382 | | 7 7 | 2 1 | 24 | | 0.008945 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.651766 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.651766 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.238228 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.238228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.006845 Printed all double excitations greater than 0.199883 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8785 % Double Excitation Contribution : 99.1215 % ||T1||/||T2|| : 0.0941 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 | | -0.086298 | | 6 6 | 1 1 | 21 | | 0.021478 | | 7 7 | 1 1 | 23 | | 0.021478 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.637456 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.637456 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.262886 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.262886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.018746 Printed all double excitations greater than 0.199120 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.549581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.549923 14.964176 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.549923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.549916 14.963984 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.532196691161715 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9640 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 | | +=============================================================================+ | 6 6 | 1 1 | 21 | | -0.021394 | | 6 6 | 2 1 | 22 | | -0.008945 | | 7 7 | 1 1 | 23 | | 0.021394 | | 7 7 | 2 1 | 24 | | 0.008945 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.651714 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.651714 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.238354 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.238354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.006848 Printed all double excitations greater than 0.199883 -------------------------- 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= 1.473736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9813172870 26.7030017283 2 1.3867815802 37.7362463942 3 1.4696610338 39.9915110481 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.100795700905422 @@ 1 2 -197.695331407698120 @@ 1 3 -197.612451954138947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.7030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5520 % Double Excitation Contribution (+/-): 0.1768 % / 1.2713 % ||T1||/||T2|| : 8.2498 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 | | 0.981385 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.057934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198547 Printed all double excitations greater than 0.024067 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.7362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5707 % Double Excitation Contribution (+/-): 0.0828 % / 0.3465 % ||T1||/||T2|| : 15.2297 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 | | -0.478150 | | 3 3 | 1 1 | 13 | | -0.478150 | | 6 6 | 1 1 | 21 | | -0.497841 | | 7 7 | 1 1 | 23 | | -0.497841 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | -0.019197 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.019197 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.013190 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.013190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.199570 Printed all double excitations greater than 0.013104 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.9915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5128 % Double Excitation Contribution (+/-): 0.0570 % / 0.4302 % ||T1||/||T2|| : 14.2916 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 | | 0.476536 | | 3 3 | 1 1 | 13 | | -0.476536 | | 6 6 | 1 1 | 21 | | 0.519950 | | 7 7 | 1 1 | 23 | | -0.519950 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.021106 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.021106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199512 Printed all double excitations greater than 0.013960 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= 1.469661 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.981317 26.703002 2 1.386785 37.736328 3 1.469665 39.991612 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.612448255823807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.7030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5520 % Double Excitation Contribution (+/-): 0.1768 % / 1.2713 % ||T1||/||T2|| : 8.2498 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 | | 0.981385 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.057934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198547 Printed all double excitations greater than 0.024067 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.7363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5707 % Double Excitation Contribution (+/-): 0.0828 % / 0.3465 % ||T1||/||T2|| : 15.2297 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 | | -0.478150 | | 3 3 | 1 1 | 13 | | -0.478150 | | 6 6 | 1 1 | 21 | | -0.497841 | | 7 7 | 1 1 | 23 | | -0.497841 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | -0.019197 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.019197 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.013190 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.013190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.199570 Printed all double excitations greater than 0.013104 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.9916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5128 % Double Excitation Contribution (+/-): 0.0570 % / 0.4302 % ||T1||/||T2|| : 14.2916 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 | | 0.476536 | | 3 3 | 1 1 | 13 | | -0.476536 | | 6 6 | 1 1 | 21 | | 0.519950 | | 7 7 | 1 1 | 23 | | -0.519950 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.021106 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.021106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199512 Printed all double excitations greater than 0.013960 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= 1.386785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.981400 26.705262 2 1.386854 37.738220 Converged root to diff. -0.000070 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.695258879235922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.7053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5550 % Double Excitation Contribution (+/-): 0.1765 % / 1.2685 % ||T1||/||T2|| : 8.2586 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 | | 0.981401 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.057837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198550 Printed all double excitations greater than 0.024042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.7382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5713 % Double Excitation Contribution (+/-): 0.0827 % / 0.3460 % ||T1||/||T2|| : 15.2405 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 | | -0.478150 | | 3 3 | 1 1 | 13 | | -0.478150 | | 6 6 | 1 1 | 21 | | -0.497838 | | 7 7 | 1 1 | 23 | | -0.497838 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | -0.019170 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.019170 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.013178 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.013178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.199571 Printed all double excitations greater than 0.013095 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.981400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.981757 26.714954 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.981757 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.981757 26.714954 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 -198.100356465825058 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.7150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5681 % Double Excitation Contribution (+/-): 0.1757 % / 1.2562 % ||T1||/||T2|| : 8.2969 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 | | 0.981475 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.057400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198563 Printed all double excitations greater than 0.023932 ******************************************************************************* -------------------------- 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= 1.355140 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2646921681 7.2026402848 2 1.0641698202 28.9575338434 3 1.3493150756 36.7167309433 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.817420819753266 @@ 2 2 -198.017943167652163 @@ 2 3 -197.732797912268154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4854 % Double Excitation Contribution : 5.5146 % ||T1||/||T2|| : 4.1393 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 | | 0.966165 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.052111 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.181174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.194407 Printed all double excitations greater than 0.046966 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.9575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0429 % Double Excitation Contribution : 96.9571 % ||T1||/||T2|| : 0.1772 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 | | 0.055077 | | 5 6 | 1 1 | 13 | | 0.151399 | | 5 6 | 2 1 | 14 | | 0.047147 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.290703 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.924219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.034888 Printed all double excitations greater than 0.196934 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.7167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4974 % Double Excitation Contribution : 11.5026 % ||T1||/||T2|| : 2.7738 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 | | 0.926583 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.121774 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.075617 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.146756 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.069907 | | 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.102886 | | 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.122255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.188146 Printed all double excitations greater than 0.067831 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= 1.349315 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264698 7.202795 2 1.064325 28.961753 3 1.349329 36.717109 Converged root to diff. -0.000014 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.732784032541275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4867 % Double Excitation Contribution : 5.5133 % ||T1||/||T2|| : 4.1398 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 | | 0.966173 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.052114 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.181140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.194409 Printed all double excitations greater than 0.046961 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.9618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0437 % Double Excitation Contribution : 96.9563 % ||T1||/||T2|| : 0.1772 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 | | 0.055095 | | 5 6 | 1 1 | 13 | | 0.151391 | | 5 6 | 2 1 | 14 | | 0.047229 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.290744 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.924199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.034893 Printed all double excitations greater than 0.196933 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.7171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5004 % Double Excitation Contribution : 11.4996 % ||T1||/||T2|| : 2.7742 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 | | 0.926603 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.121762 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.075608 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.146712 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.069941 | | 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.102864 | | 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.122235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.188149 Printed all double excitations greater than 0.067822 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.064325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264987 7.210665 2 1.071424 29.154922 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.071424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264980 7.210486 2 1.071260 29.150454 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.071260 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264981 7.210490 2 1.071263 29.150560 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.010849568439482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5524 % Double Excitation Contribution : 5.4476 % ||T1||/||T2|| : 4.1661 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 | | 0.966524 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.052066 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.179599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.194476 Printed all double excitations greater than 0.046680 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.1506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0769 % Double Excitation Contribution : 96.9231 % ||T1||/||T2|| : 0.1782 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 | | 0.055447 | | 5 6 | 1 1 | 13 | | 0.151022 | | 5 6 | 2 1 | 14 | | 0.050660 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.293669 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.922934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.035082 Printed all double excitations greater than 0.196899 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.264981 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265711 7.230362 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.265711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265710 7.230348 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 -198.816402563847902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6988 % Double Excitation Contribution : 5.3012 % ||T1||/||T2|| : 4.2265 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 | | 0.967308 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.051937 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.176116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.194627 Printed all double excitations greater than 0.046049 ******************************************************************************* -------------------------- 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= 1.323619 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2089109595 5.6847563850 2 1.0200122238 27.7559445208 3 1.3077104815 35.5846123480 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.873202028385862 @@ 2 2 -198.062100764096812 @@ 2 3 -197.774402506382472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7277 % Double Excitation Contribution (+/-): 0.1629 % / 1.1095 % ||T1||/||T2|| : 8.8088 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 | | 0.986265 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.031696 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.071991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198724 Printed all double excitations greater than 0.022560 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.7559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5683 % Double Excitation Contribution (+/-): 1.6049 % / 91.8269 % ||T1||/||T2|| : 0.2651 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 | | -0.114435 | | 1 2 | 3 1 | 7 | | 0.058281 | | 5 6 | 1 1 | 13 | | -0.202022 | | 5 6 | 2 1 | 14 | | -0.060966 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.225025 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.915833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.051257 Printed all double excitations greater than 0.193320 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.5846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.8008 % Double Excitation Contribution (+/-): 0.4255 % / 18.7737 % ||T1||/||T2|| : 2.0515 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 | | 0.866485 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.392967 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.095730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.179779 Printed all double excitations greater than 0.087634 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= 1.307710 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208919 5.684983 2 1.020439 27.767561 3 1.307965 35.591547 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= 1.307965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208919 5.684982 2 1.020432 27.767379 3 1.307964 35.591509 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.774149058577422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7283 % Double Excitation Contribution (+/-): 0.1629 % / 1.1088 % ||T1||/||T2|| : 8.8112 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 | | 0.986269 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.031693 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.071951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198724 Printed all double excitations greater than 0.022554 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.7674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5746 % Double Excitation Contribution (+/-): 1.6055 % / 91.8199 % ||T1||/||T2|| : 0.2653 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 | | -0.114493 | | 1 2 | 3 1 | 7 | | 0.058285 | | 5 6 | 1 1 | 13 | | -0.201995 | | 5 6 | 2 1 | 14 | | -0.061366 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.225332 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.915705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.051282 Printed all double excitations greater than 0.193314 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.5915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.2243 % Double Excitation Contribution (+/-): 0.4248 % / 18.3509 % ||T1||/||T2|| : 2.0799 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 | | 0.868870 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.387973 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.094778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.180249 Printed all double excitations greater than 0.086662 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.020432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209150 5.691270 2 1.027625 27.963097 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.027625 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209146 5.691155 2 1.027457 27.958521 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.027457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209146 5.691155 2 1.027461 27.958625 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.054652409560958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7416 % Double Excitation Contribution (+/-): 0.1623 % / 1.0960 % ||T1||/||T2|| : 8.8582 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 | | 0.986354 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.031567 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.071298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198738 Printed all double excitations greater than 0.022435 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.9586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.6888 % Double Excitation Contribution (+/-): 1.6107 % / 91.7004 % ||T1||/||T2|| : 0.2677 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 | | -0.115469 | | 1 2 | 3 1 | 7 | | 0.058415 | | 5 6 | 1 1 | 13 | | -0.201443 | | 5 6 | 2 1 | 14 | | -0.068219 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.230123 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.913628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.051726 Printed all double excitations greater than 0.193195 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209727 5.706954 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209727 5.706955 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 -198.872386252103524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7710 % Double Excitation Contribution (+/-): 0.1613 % / 1.0677 % ||T1||/||T2|| : 8.9649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.986541 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.031288 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.069840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198767 Printed all double excitations greater than 0.022172 ******************************************************************************* -------------------------- 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= 1.355140 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2646921681 7.2026402848 2 1.0641698202 28.9575338434 3 1.3493150756 36.7167309433 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.817420819753266 @@ 3 2 -198.017943167652163 @@ 3 3 -197.732797912268154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4854 % Double Excitation Contribution : 5.5146 % ||T1||/||T2|| : 4.1393 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 | | 0.966165 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.052111 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.181174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.194407 Printed all double excitations greater than 0.046966 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.9575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0429 % Double Excitation Contribution : 96.9571 % ||T1||/||T2|| : 0.1772 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 | | 0.055077 | | 5 7 | 1 1 | 14 | | 0.151399 | | 5 7 | 2 1 | 15 | | 0.047147 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.290703 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.924219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.034888 Printed all double excitations greater than 0.196934 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.7167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4974 % Double Excitation Contribution : 11.5026 % ||T1||/||T2|| : 2.7738 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 | | 0.926583 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.146756 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.075617 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.121774 | | 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.102886 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.069907 | | 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.122255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.188146 Printed all double excitations greater than 0.067831 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= 1.349315 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264698 7.202795 2 1.064325 28.961753 3 1.349329 36.717109 Converged root to diff. -0.000014 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.732784032541275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4867 % Double Excitation Contribution : 5.5133 % ||T1||/||T2|| : 4.1398 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 | | 0.966173 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.052114 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.181140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.194409 Printed all double excitations greater than 0.046961 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.9618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0437 % Double Excitation Contribution : 96.9563 % ||T1||/||T2|| : 0.1772 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 | | 0.055095 | | 5 7 | 1 1 | 14 | | 0.151391 | | 5 7 | 2 1 | 15 | | 0.047229 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.290744 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.924199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.034893 Printed all double excitations greater than 0.196933 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.7171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5004 % Double Excitation Contribution : 11.4996 % ||T1||/||T2|| : 2.7742 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 | | 0.926603 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.146712 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.075608 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.121762 | | 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.102864 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.069941 | | 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.122235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.188149 Printed all double excitations greater than 0.067822 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.064325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264987 7.210665 2 1.071424 29.154922 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.071424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264980 7.210486 2 1.071260 29.150454 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.071260 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264981 7.210490 2 1.071263 29.150560 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.010849568439482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5524 % Double Excitation Contribution : 5.4476 % ||T1||/||T2|| : 4.1661 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 | | 0.966524 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.052066 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.179599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.194476 Printed all double excitations greater than 0.046680 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.1506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0769 % Double Excitation Contribution : 96.9231 % ||T1||/||T2|| : 0.1782 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 | | 0.055447 | | 5 7 | 1 1 | 14 | | 0.151022 | | 5 7 | 2 1 | 15 | | 0.050660 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.293669 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.922934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.035082 Printed all double excitations greater than 0.196899 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.264981 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265711 7.230362 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.265711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265710 7.230348 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 -198.816402563847902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6988 % Double Excitation Contribution : 5.3012 % ||T1||/||T2|| : 4.2265 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 | | 0.967308 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.051937 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.176116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.194627 Printed all double excitations greater than 0.046049 ******************************************************************************* -------------------------- 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= 1.323619 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2089109595 5.6847563850 2 1.0200122238 27.7559445208 3 1.3077104815 35.5846123480 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.873202028385862 @@ 3 2 -198.062100764096840 @@ 3 3 -197.774402506382472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7277 % Double Excitation Contribution (+/-): 0.1629 % / 1.1095 % ||T1||/||T2|| : 8.8088 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 | | 0.986265 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.071991 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.031696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198724 Printed all double excitations greater than 0.022560 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.7559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5683 % Double Excitation Contribution (+/-): 1.6049 % / 91.8269 % ||T1||/||T2|| : 0.2651 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 | | -0.114435 | | 1 3 | 3 1 | 8 | | 0.058281 | | 5 7 | 1 1 | 14 | | -0.202022 | | 5 7 | 2 1 | 15 | | -0.060966 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.225025 | | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.915833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.051257 Printed all double excitations greater than 0.193320 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.5846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.8008 % Double Excitation Contribution (+/-): 0.4255 % / 18.7737 % ||T1||/||T2|| : 2.0515 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 | | 0.866485 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.392967 | | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.095730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.179779 Printed all double excitations greater than 0.087634 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= 1.307710 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208919 5.684983 2 1.020439 27.767561 3 1.307965 35.591547 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= 1.307965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208919 5.684982 2 1.020432 27.767379 3 1.307964 35.591509 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.774149058577422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7283 % Double Excitation Contribution (+/-): 0.1629 % / 1.1088 % ||T1||/||T2|| : 8.8112 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 | | 0.986269 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.071951 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.031693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198724 Printed all double excitations greater than 0.022554 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.7674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5746 % Double Excitation Contribution (+/-): 1.6055 % / 91.8199 % ||T1||/||T2|| : 0.2653 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 | | -0.114493 | | 1 3 | 3 1 | 8 | | 0.058285 | | 5 7 | 1 1 | 14 | | -0.201995 | | 5 7 | 2 1 | 15 | | -0.061366 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.225332 | | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.915705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.051282 Printed all double excitations greater than 0.193314 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.5915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.2243 % Double Excitation Contribution (+/-): 0.4248 % / 18.3509 % ||T1||/||T2|| : 2.0799 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 | | 0.868870 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.387973 | | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.094778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.180249 Printed all double excitations greater than 0.086662 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.020432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209150 5.691270 2 1.027625 27.963097 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.027625 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209146 5.691155 2 1.027457 27.958521 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.027457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209146 5.691155 2 1.027461 27.958625 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.054652409560958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7416 % Double Excitation Contribution (+/-): 0.1623 % / 1.0960 % ||T1||/||T2|| : 8.8582 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 | | 0.986354 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.071298 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.031567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198738 Printed all double excitations greater than 0.022435 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.9586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.6888 % Double Excitation Contribution (+/-): 1.6107 % / 91.7004 % ||T1||/||T2|| : 0.2677 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 | | -0.115469 | | 1 3 | 3 1 | 8 | | 0.058415 | | 5 7 | 1 1 | 14 | | -0.201443 | | 5 7 | 2 1 | 15 | | -0.068219 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.230123 | | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.913628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.051726 Printed all double excitations greater than 0.193195 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209727 5.706954 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209727 5.706955 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 -198.872386252103553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7710 % Double Excitation Contribution (+/-): 0.1613 % / 1.0677 % ||T1||/||T2|| : 8.9649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.986541 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.069840 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.031288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198767 Printed all double excitations greater than 0.022172 ******************************************************************************* -------------------------- 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= 1.535353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5237173989 14.2510753577 2 1.0538769755 28.6774512913 3 1.5315992551 41.6769357855 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.558395589043869 @@ 4 2 -198.028236012367728 @@ 4 3 -197.550513732826744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0557 % Double Excitation Contribution : 99.9443 % ||T1||/||T2|| : 0.0236 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 | | -0.014697 | | 6 7 | 2 1 | 11 | | -0.006409 | | 7 6 | 1 1 | 8 | | -0.014697 | | 7 6 | 2 1 | 9 | | -0.006409 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.938718 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.315439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.004721 Printed all double excitations greater than 0.199944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.6775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1843 % Double Excitation Contribution : 99.8157 % ||T1||/||T2|| : 0.0430 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 | | -0.026737 | | 3 2 | 1 1 | 3 | | -0.026737 | | 6 7 | 1 1 | 10 | | -0.011673 | | 7 6 | 1 1 | 8 | | -0.011673 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.310944 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.935836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.008587 Printed all double excitations greater than 0.199816 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.6769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6083 % Double Excitation Contribution : 1.3917 % ||T1||/||T2|| : 8.4176 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 | | -0.446177 | | 3 2 | 1 1 | 3 | | 0.446177 | | 6 7 | 1 1 | 10 | | -0.542180 | | 7 6 | 1 1 | 8 | | 0.542180 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.028623 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.028623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198603 Printed all double excitations greater than 0.023594 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= 1.531599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523845 14.254538 2 1.054110 28.683790 3 1.531603 41.677032 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.550510206043356 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0557 % Double Excitation Contribution : 99.9443 % ||T1||/||T2|| : 0.0236 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 | | -0.014697 | | 6 7 | 2 1 | 11 | | -0.006409 | | 7 6 | 1 1 | 8 | | -0.014697 | | 7 6 | 2 1 | 9 | | -0.006409 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.938672 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.315575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.004721 Printed all double excitations greater than 0.199944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.6838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1845 % Double Excitation Contribution : 99.8155 % ||T1||/||T2|| : 0.0430 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 | | -0.026748 | | 3 2 | 1 1 | 3 | | -0.026748 | | 6 7 | 1 1 | 10 | | -0.011679 | | 7 6 | 1 1 | 8 | | -0.011679 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.311074 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.935784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.008590 Printed all double excitations greater than 0.199815 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.6770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6083 % Double Excitation Contribution : 1.3917 % ||T1||/||T2|| : 8.4176 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 | | -0.446177 | | 3 2 | 1 1 | 3 | | 0.446177 | | 6 7 | 1 1 | 10 | | -0.542180 | | 7 6 | 1 1 | 8 | | 0.542180 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.028623 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.028623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198603 Printed all double excitations greater than 0.023594 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.054110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.538068 14.641579 2 1.079747 29.381398 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.079747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.537390 14.623120 2 1.078544 29.348674 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.078544 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.537422 14.623992 2 1.078601 29.350222 Converged root to diff. -0.000057 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.003512143437803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0578 % Double Excitation Contribution : 99.9422 % ||T1||/||T2|| : 0.0240 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 | | -0.014996 | | 6 7 | 2 1 | 11 | | -0.006393 | | 7 6 | 1 1 | 8 | | -0.014996 | | 7 6 | 2 1 | 9 | | -0.006393 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.933860 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.329197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.004808 Printed all double excitations greater than 0.199942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.3502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2177 % Double Excitation Contribution : 99.7823 % ||T1||/||T2|| : 0.0467 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 | | -0.028891 | | 3 2 | 1 1 | 3 | | -0.028891 | | 6 7 | 1 1 | 10 | | -0.013482 | | 7 6 | 1 1 | 8 | | -0.013482 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.323509 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.930182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.009332 Printed all double excitations greater than 0.199782 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.537422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.550178 14.971102 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.550178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.549910 14.963818 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.549910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.549916 14.963971 Converged root to diff. -0.000006 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.532197148826157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0597 % Double Excitation Contribution : 99.9403 % ||T1||/||T2|| : 0.0244 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 | | -0.015260 | | 6 7 | 2 1 | 11 | | -0.006383 | | 7 6 | 1 1 | 8 | | -0.015260 | | 7 6 | 2 1 | 9 | | -0.006383 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.929847 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.340105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.004885 Printed all double excitations greater than 0.199940 ******************************************************************************* -------------------------- 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= 1.473737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4961959340 13.5021782036 2 0.9857027069 26.8223350736 3 1.4696610835 39.9915124008 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.585917053897504 @@ 4 2 -198.096410281025811 @@ 4 3 -197.612451904428525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2138 % Double Excitation Contribution (+/-): 0.0646 % / 99.7216 % ||T1||/||T2|| : 0.0463 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 | | 0.029224 | | 6 7 | 2 1 | 11 | | 0.013070 | | 7 6 | 1 1 | 8 | | -0.029224 | | 7 6 | 2 1 | 9 | | -0.013070 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.959294 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.240550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.009247 Printed all double excitations greater than 0.199786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5984 % Double Excitation Contribution (+/-): 0.0800 % / 99.3216 % ||T1||/||T2|| : 0.0776 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 | | 0.049231 | | 2 3 | 2 1 | 6 | | 0.015815 | | 3 2 | 1 1 | 3 | | -0.049231 | | 3 2 | 2 1 | 4 | | -0.015815 | | 6 7 | 1 1 | 10 | | 0.017414 | | 7 6 | 1 1 | 8 | | -0.017414 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.235860 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.955537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.015472 Printed all double excitations greater than 0.199401 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.9915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5128 % Double Excitation Contribution (+/-): 0.0570 % / 0.4302 % ||T1||/||T2|| : 14.2917 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 | | 0.476537 | | 3 2 | 1 1 | 3 | | 0.476537 | | 6 7 | 1 1 | 10 | | 0.519948 | | 7 6 | 1 1 | 8 | | 0.519948 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.021106 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.021106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199512 Printed all double excitations greater than 0.013960 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= 1.469661 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.496350 13.506381 2 0.985938 26.828747 3 1.469665 39.991613 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.612448205811631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2139 % Double Excitation Contribution (+/-): 0.0646 % / 99.7215 % ||T1||/||T2|| : 0.0463 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 | | 0.029230 | | 6 7 | 2 1 | 11 | | 0.013073 | | 7 6 | 1 1 | 8 | | -0.029230 | | 7 6 | 2 1 | 9 | | -0.013073 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.959246 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.240738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.009249 Printed all double excitations greater than 0.199786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5989 % Double Excitation Contribution (+/-): 0.0800 % / 99.3211 % ||T1||/||T2|| : 0.0776 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 | | 0.049249 | | 2 3 | 2 1 | 6 | | 0.015816 | | 3 2 | 1 1 | 3 | | -0.049249 | | 3 2 | 2 1 | 4 | | -0.015816 | | 6 7 | 1 1 | 10 | | 0.017429 | | 7 6 | 1 1 | 8 | | -0.017429 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.236038 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.955481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.015478 Printed all double excitations greater than 0.199400 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.9916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5128 % Double Excitation Contribution (+/-): 0.0570 % / 0.4302 % ||T1||/||T2|| : 14.2917 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 | | 0.476537 | | 3 2 | 1 1 | 3 | | 0.476537 | | 6 7 | 1 1 | 10 | | 0.519948 | | 7 6 | 1 1 | 8 | | 0.519948 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.021106 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.021106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199512 Printed all double excitations greater than 0.013960 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= 0.985938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.512301 13.940417 2 1.010333 27.492564 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.010333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.511593 13.921152 2 1.009255 27.463218 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.009255 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.511624 13.922007 2 1.009302 27.464514 Converged root to diff. -0.000048 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.072810636223153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2233 % Double Excitation Contribution (+/-): 0.0645 % / 99.7122 % ||T1||/||T2|| : 0.0473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.029961 | | 6 7 | 2 1 | 11 | | 0.013049 | | 7 6 | 1 1 | 8 | | -0.029961 | | 7 6 | 2 1 | 9 | | -0.013049 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.954440 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.258308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.009451 Printed all double excitations greater than 0.199777 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6985 % Double Excitation Contribution (+/-): 0.0800 % / 99.2215 % ||T1||/||T2|| : 0.0839 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 | | 0.052876 | | 3 2 | 1 1 | 3 | | -0.052876 | | 6 7 | 1 1 | 10 | | 0.020631 | | 7 6 | 1 1 | 8 | | -0.020631 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.252311 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.949681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.016716 Printed all double excitations greater than 0.199300 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.511624 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524529 14.273156 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.524529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524230 14.265023 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.524230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524237 14.265211 Converged root to diff. -0.000007 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.557876101825030 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2310 % Double Excitation Contribution (+/-): 0.0645 % / 99.7045 % ||T1||/||T2|| : 0.0481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.030545 | | 6 7 | 2 1 | 11 | | 0.013039 | | 7 6 | 1 1 | 8 | | -0.030545 | | 7 6 | 2 1 | 9 | | -0.013039 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.950665 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.271293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.009613 Printed all double excitations greater than 0.199769 ******************************************************************************* -------------------------- 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= 1.190900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6881285268 18.7249297292 2 0.9669355505 26.3116547704 3 1.0138491018 27.5882374387 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.393984461079611 @@ 5 2 -198.115177437419646 @@ 5 3 -198.068263886150049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3113 % Double Excitation Contribution : 4.6887 % ||T1||/||T2|| : 4.5087 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 | | 0.948679 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.148326 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.047042 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.047042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.195255 Printed all double excitations greater than 0.043307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.3117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2081 % Double Excitation Contribution : 99.7919 % ||T1||/||T2|| : 0.0457 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 | | -0.026907 | | 3 7 | 1 1 | 24 | | 0.026907 | | 6 2 | 1 1 | 13 | | -0.015735 | | 7 3 | 1 1 | 15 | | 0.015735 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.695750 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.695750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.009124 Printed all double excitations greater than 0.199792 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.3647 % Double Excitation Contribution : 94.6353 % ||T1||/||T2|| : 0.2381 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 | | -0.218981 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.666337 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.666337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.046324 Printed all double excitations greater than 0.194561 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.013849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.688953 18.747358 2 0.976752 26.578787 3 1.022419 27.821433 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.022419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.688916 18.746348 2 0.976300 26.566484 3 1.022025 27.810710 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.022025 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.688917 18.746394 2 0.976321 26.567052 3 1.022043 27.811205 Converged root to diff. -0.000018 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.060069985263112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3299 % Double Excitation Contribution : 4.6701 % ||T1||/||T2|| : 4.5181 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 | | 0.948610 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.148128 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.046424 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.046424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.195274 Printed all double excitations greater than 0.043221 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2223 % Double Excitation Contribution : 99.7777 % ||T1||/||T2|| : 0.0472 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 | | -0.027982 | | 3 7 | 1 1 | 24 | | 0.027982 | | 6 2 | 1 1 | 13 | | -0.016101 | | 7 3 | 1 1 | 15 | | 0.016101 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.695393 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.695393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.009431 Printed all double excitations greater than 0.199778 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5447 % Double Excitation Contribution : 94.4553 % ||T1||/||T2|| : 0.2423 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 | | -0.222827 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.665383 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.665383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.047094 Printed all double excitations greater than 0.194376 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= 0.976321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.689118 18.751846 2 0.978707 26.631960 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= 0.978707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.689108 18.751571 2 0.978584 26.628616 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= 0.978584 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.689108 18.751586 2 0.978590 26.628789 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.103522965220321 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3335 % Double Excitation Contribution : 4.6665 % ||T1||/||T2|| : 4.5199 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 | | 0.948593 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.043238 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.148075 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.046329 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.046329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.195278 Printed all double excitations greater than 0.043204 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.6288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2253 % Double Excitation Contribution : 99.7747 % ||T1||/||T2|| : 0.0475 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 | | -0.028201 | | 3 7 | 1 1 | 24 | | 0.028201 | | 6 2 | 1 1 | 13 | | -0.016178 | | 7 3 | 1 1 | 15 | | 0.016178 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.695310 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.695310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.009494 Printed all double excitations greater than 0.199775 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.689108 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.690274 18.783322 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.690274 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.690270 18.783206 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.391842833354133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3610 % Double Excitation Contribution : 4.6390 % ||T1||/||T2|| : 4.5339 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 | | 0.948500 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.043404 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.147754 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.045452 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.045452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.195306 Printed all double excitations greater than 0.043077 ******************************************************************************* -------------------------- 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= 0.746914 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4100608826 11.1583242262 2 0.6426960172 17.4886482544 3 0.6461655786 17.5830598232 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.672052105291016 @@ 5 2 -198.439416970693685 @@ 5 3 -198.435947409276054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4791 % Double Excitation Contribution (+/-): 0.1030 % / 0.4179 % ||T1||/||T2|| : 13.8188 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 | | 0.988006 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.016879 | | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.016414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199478 Printed all double excitations greater than 0.014435 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2814 % Double Excitation Contribution (+/-): 0.0652 % / 99.6534 % ||T1||/||T2|| : 0.0531 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 | | 0.029211 | | 3 7 | 1 1 | 24 | | -0.029211 | | 6 2 | 1 1 | 13 | | -0.018996 | | 7 3 | 1 1 | 15 | | 0.018996 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.699974 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.699974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.010609 Printed all double excitations greater than 0.199718 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6406 % Double Excitation Contribution (+/-): 0.0643 % / 99.2951 % ||T1||/||T2|| : 0.0803 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 | | 0.030498 | | 3 7 | 1 1 | 24 | | 0.030498 | | 5 1 | 1 1 | 1 | | 0.029203 | | 5 1 | 1 2 | 7 | | 0.050910 | | 6 2 | 1 1 | 13 | | -0.018237 | | 7 3 | 1 1 | 15 | | -0.018237 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.698606 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.698606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.016008 Printed all double excitations greater than 0.199358 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= 0.646166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410170 11.161282 2 0.644379 17.534436 3 0.647836 17.628509 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= 0.647836 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410168 11.161241 2 0.644351 17.533692 3 0.647809 17.627771 Converged root to diff. 0.000027 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.434304306057300 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4796 % Double Excitation Contribution (+/-): 0.1030 % / 0.4174 % ||T1||/||T2|| : 13.8264 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 | | 0.988011 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.016868 | | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.016398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199479 Printed all double excitations greater than 0.014427 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2827 % Double Excitation Contribution (+/-): 0.0651 % / 99.6521 % ||T1||/||T2|| : 0.0532 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 | | 0.029299 | | 3 7 | 1 1 | 24 | | -0.029299 | | 6 2 | 1 1 | 13 | | -0.019032 | | 7 3 | 1 1 | 15 | | 0.019032 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.699975 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.699975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.010635 Printed all double excitations greater than 0.199717 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6395 % Double Excitation Contribution (+/-): 0.0643 % / 99.2962 % ||T1||/||T2|| : 0.0802 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 | | 0.030605 | | 3 7 | 1 1 | 24 | | 0.030605 | | 5 1 | 1 1 | 1 | | 0.029316 | | 5 1 | 1 2 | 7 | | 0.050588 | | 6 2 | 1 1 | 13 | | -0.018261 | | 7 3 | 1 1 | 15 | | -0.018261 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.698616 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.698616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.015994 Printed all double excitations greater than 0.199359 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= 0.644351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410171 11.161326 2 0.644408 17.535244 Converged root to diff. -0.000057 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.437704618273386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4796 % Double Excitation Contribution (+/-): 0.1030 % / 0.4174 % ||T1||/||T2|| : 13.8264 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 | | 0.988011 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.016868 | | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.016398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199479 Printed all double excitations greater than 0.014427 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2827 % Double Excitation Contribution (+/-): 0.0651 % / 99.6521 % ||T1||/||T2|| : 0.0532 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 | | 0.029299 | | 3 7 | 1 1 | 24 | | -0.029299 | | 6 2 | 1 1 | 13 | | -0.019032 | | 7 3 | 1 1 | 15 | | 0.019032 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.699975 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.699975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.010635 Printed all double excitations greater than 0.199717 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.410171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410408 11.167782 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.410408 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410408 11.167776 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 -198.671704744313985 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4808 % Double Excitation Contribution (+/-): 0.1029 % / 0.4164 % ||T1||/||T2|| : 13.8416 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 | | 0.988018 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.016841 | | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.016330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199480 Printed all double excitations greater than 0.014412 ******************************************************************************* -------------------------- 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= 1.511221 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4374517391 11.9036673446 2 0.9041874100 24.6041910118 3 1.4757554534 40.1573486416 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.644661248850298 @@ 6 2 -198.177925577882576 @@ 6 3 -197.606357534528826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6339 % Double Excitation Contribution : 14.3661 % ||T1||/||T2|| : 2.4415 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 | | 0.920041 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.076922 | | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.337683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.185077 Printed all double excitations greater than 0.075805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.4154 % Double Excitation Contribution : 89.5846 % ||T1||/||T2|| : 0.3410 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 | | 0.310486 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.917207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.064546 Printed all double excitations greater than 0.189298 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.1573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.4312 % Double Excitation Contribution : 88.5688 % ||T1||/||T2|| : 0.3593 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 | | -0.127831 | | 1 6 | 2 1 | 15 | | 0.286396 | | 5 2 | 1 1 | 5 | | 0.072208 | | 5 2 | 2 1 | 6 | | -0.098368 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | 0.574076 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.194354 | | 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.653274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.067620 Printed all double excitations greater than 0.188222 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= 1.475755 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.437536 11.905972 2 0.905220 24.632302 3 1.476477 40.176973 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= 1.476477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.437535 11.905929 2 0.905199 24.631725 3 1.476462 40.176576 Converged root to diff. 0.000015 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.605650959111557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6856 % Double Excitation Contribution : 14.3144 % ||T1||/||T2|| : 2.4466 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 | | 0.920322 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.076904 | | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.336950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.185133 Printed all double excitations greater than 0.075669 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.4010 % Double Excitation Contribution : 89.5990 % ||T1||/||T2|| : 0.3407 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 | | 0.310212 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.917204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.064501 Printed all double excitations greater than 0.189313 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.1766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.5657 % Double Excitation Contribution : 88.4343 % ||T1||/||T2|| : 0.3616 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 | | -0.130392 | | 1 6 | 2 1 | 15 | | 0.287783 | | 5 2 | 1 1 | 5 | | 0.072215 | | 5 2 | 2 1 | 6 | | -0.097794 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | 0.573659 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.194954 | | 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.652096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.068017 Printed all double excitations greater than 0.188079 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= 0.905199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438768 11.939483 2 0.919580 25.023058 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= 0.919580 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438738 11.938677 2 0.919263 25.014431 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= 0.919263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438739 11.938693 2 0.919271 25.014625 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 -198.162842414160508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3750 % Double Excitation Contribution : 13.6250 % ||T1||/||T2|| : 2.5178 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 | | 0.924064 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.076614 | | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.327043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.185876 Printed all double excitations greater than 0.073824 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.1883 % Double Excitation Contribution : 89.8117 % ||T1||/||T2|| : 0.3368 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 | | 0.306158 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.917319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.063838 Printed all double excitations greater than 0.189538 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.438739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439629 11.962918 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.439629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439628 11.962879 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.642485260157315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8167 % Double Excitation Contribution : 13.1833 % ||T1||/||T2|| : 2.5662 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 | | 0.926452 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.076385 | | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.320559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.186351 Printed all double excitations greater than 0.072618 ******************************************************************************* -------------------------- 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= 1.452145 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4079348314 11.1004714310 2 0.8251517669 22.4535217595 3 1.4451299546 39.3239864272 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.674178156459249 @@ 6 2 -198.256961221042161 @@ 6 3 -197.636983033329187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3892 % Double Excitation Contribution (+/-): 0.1356 % / 2.4752 % ||T1||/||T2|| : 6.1076 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 | | 0.979825 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.136106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.197372 Printed all double excitations greater than 0.032316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.8806 % Double Excitation Contribution (+/-): 1.2546 % / 78.8648 % ||T1||/||T2|| : 0.4981 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 | | 0.125305 | | 5 2 | 1 1 | 5 | | 0.416742 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.864612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.089175 Printed all double excitations greater than 0.179019 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.3240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9609 % Double Excitation Contribution (+/-): 0.1666 % / 1.8725 % ||T1||/||T2|| : 6.9313 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 | | 0.779120 | | 5 2 | 2 1 | 6 | | -0.587177 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.063055 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.034264 | | 5 1 2 1 | 3 1 1 2 | 7 6 | (-) 577 | 0.036983 | | 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | 0.066372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.197950 Printed all double excitations greater than 0.028559 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= 1.445130 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407942 11.100655 2 0.825374 22.459573 3 1.445138 39.324215 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.636974625445049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3913 % Double Excitation Contribution (+/-): 0.1356 % / 2.4731 % ||T1||/||T2|| : 6.1101 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 | | 0.979835 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.136030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.197374 Printed all double excitations greater than 0.032303 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.8774 % Double Excitation Contribution (+/-): 1.2549 % / 78.8677 % ||T1||/||T2|| : 0.4981 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 | | 0.125345 | | 5 2 | 1 1 | 5 | | 0.416680 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.864617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.089168 Printed all double excitations greater than 0.179022 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.3242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9610 % Double Excitation Contribution (+/-): 0.1666 % / 1.8725 % ||T1||/||T2|| : 6.9313 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 | | 0.779120 | | 5 2 | 2 1 | 6 | | -0.587178 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.063055 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.034266 | | 5 1 2 1 | 3 1 1 2 | 7 6 | (-) 577 | 0.036982 | | 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | 0.066369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.197950 Printed all double excitations greater than 0.028559 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= 0.825374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408731 11.122140 2 0.842061 22.913634 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= 0.842061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408717 11.121768 2 0.841674 22.903103 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= 0.841674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408718 11.121771 2 0.841682 22.903344 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.240430566517972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5418 % Double Excitation Contribution (+/-): 0.1357 % / 2.3224 % ||T1||/||T2|| : 6.2993 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 | | 0.980644 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.130657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.197527 Printed all double excitations greater than 0.031357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.6215 % Double Excitation Contribution (+/-): 1.2763 % / 79.1022 % ||T1||/||T2|| : 0.4941 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 | | 0.128305 | | 5 2 | 1 1 | 5 | | 0.411765 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.864779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.088592 Printed all double excitations greater than 0.179308 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.408718 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409202 11.134959 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.409202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409202 11.134966 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 -198.672910516167946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6195 % Double Excitation Contribution (+/-): 0.1359 % / 2.2447 % ||T1||/||T2|| : 6.4037 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 | | 0.981062 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.127798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.197605 Printed all double excitations greater than 0.030858 ******************************************************************************* -------------------------- 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= 1.511221 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4374517391 11.9036673446 2 0.9041874100 24.6041910118 3 1.4757554534 40.1573486416 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.644661248850326 @@ 7 2 -198.177925577882604 @@ 7 3 -197.606357534528854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6339 % Double Excitation Contribution : 14.3661 % ||T1||/||T2|| : 2.4415 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 | | 0.920041 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.076922 | | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.337683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.185077 Printed all double excitations greater than 0.075805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.4154 % Double Excitation Contribution : 89.5846 % ||T1||/||T2|| : 0.3410 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 | | 0.310486 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.917207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.064546 Printed all double excitations greater than 0.189298 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.1573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.4312 % Double Excitation Contribution : 88.5688 % ||T1||/||T2|| : 0.3593 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 | | -0.127831 | | 1 7 | 2 1 | 16 | | 0.286396 | | 5 3 | 1 1 | 6 | | 0.072208 | | 5 3 | 2 1 | 7 | | -0.098368 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | 0.574076 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.194354 | | 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.653274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.067620 Printed all double excitations greater than 0.188222 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= 1.475755 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.437536 11.905972 2 0.905220 24.632302 3 1.476477 40.176973 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= 1.476477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.437535 11.905929 2 0.905199 24.631725 3 1.476462 40.176576 Converged root to diff. 0.000015 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.605650959111557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6856 % Double Excitation Contribution : 14.3144 % ||T1||/||T2|| : 2.4466 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 | | 0.920322 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.076904 | | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.336950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.185133 Printed all double excitations greater than 0.075669 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.4010 % Double Excitation Contribution : 89.5990 % ||T1||/||T2|| : 0.3407 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 | | 0.310212 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.917204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.064501 Printed all double excitations greater than 0.189313 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.1766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.5657 % Double Excitation Contribution : 88.4343 % ||T1||/||T2|| : 0.3616 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 | | -0.130392 | | 1 7 | 2 1 | 16 | | 0.287783 | | 5 3 | 1 1 | 6 | | 0.072215 | | 5 3 | 2 1 | 7 | | -0.097794 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | 0.573659 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.194954 | | 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.652096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.068017 Printed all double excitations greater than 0.188079 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= 0.905199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438768 11.939483 2 0.919580 25.023058 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= 0.919580 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438738 11.938677 2 0.919263 25.014431 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= 0.919263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438739 11.938693 2 0.919271 25.014625 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 -198.162842414160508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3750 % Double Excitation Contribution : 13.6250 % ||T1||/||T2|| : 2.5178 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 | | 0.924064 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.076614 | | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.327043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.185876 Printed all double excitations greater than 0.073824 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.1883 % Double Excitation Contribution : 89.8117 % ||T1||/||T2|| : 0.3368 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 | | 0.306158 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.917319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.063838 Printed all double excitations greater than 0.189538 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.438739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439629 11.962918 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.439629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439628 11.962879 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.642485260157315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8167 % Double Excitation Contribution : 13.1833 % ||T1||/||T2|| : 2.5662 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 | | 0.926452 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.076385 | | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.320559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.186351 Printed all double excitations greater than 0.072618 ******************************************************************************* -------------------------- 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= 1.452145 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4079348314 11.1004714310 2 0.8251517669 22.4535217595 3 1.4451299546 39.3239864272 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.674178156459220 @@ 7 2 -198.256961221042161 @@ 7 3 -197.636983033329187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3892 % Double Excitation Contribution (+/-): 0.1356 % / 2.4752 % ||T1||/||T2|| : 6.1076 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 | | 0.979825 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.136106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.197372 Printed all double excitations greater than 0.032316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.8806 % Double Excitation Contribution (+/-): 1.2546 % / 78.8648 % ||T1||/||T2|| : 0.4981 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 | | 0.125305 | | 5 3 | 1 1 | 6 | | 0.416742 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.864612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.089175 Printed all double excitations greater than 0.179019 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.3240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9609 % Double Excitation Contribution (+/-): 0.1666 % / 1.8725 % ||T1||/||T2|| : 6.9313 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 | | 0.779120 | | 5 3 | 2 1 | 7 | | -0.587177 | +-----------------------------------------------------------------------------+ | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.063055 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.034264 | | 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | 0.066372 | | 3 1 5 1 | 1 2 1 2 | 12 7 | (-) 810 | 0.036983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.197950 Printed all double excitations greater than 0.028559 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= 1.445130 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407942 11.100655 2 0.825374 22.459573 3 1.445138 39.324215 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.636974625445049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3913 % Double Excitation Contribution (+/-): 0.1356 % / 2.4731 % ||T1||/||T2|| : 6.1101 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 | | 0.979835 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.136030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.197374 Printed all double excitations greater than 0.032303 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.8774 % Double Excitation Contribution (+/-): 1.2549 % / 78.8677 % ||T1||/||T2|| : 0.4981 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 | | 0.125345 | | 5 3 | 1 1 | 6 | | 0.416680 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.864617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.089168 Printed all double excitations greater than 0.179022 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.3242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9610 % Double Excitation Contribution (+/-): 0.1666 % / 1.8725 % ||T1||/||T2|| : 6.9313 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 | | 0.779120 | | 5 3 | 2 1 | 7 | | -0.587178 | +-----------------------------------------------------------------------------+ | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.063055 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.034266 | | 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | 0.066369 | | 3 1 5 1 | 1 2 1 2 | 12 7 | (-) 810 | 0.036982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.197950 Printed all double excitations greater than 0.028559 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= 0.825374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408731 11.122140 2 0.842061 22.913634 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= 0.842061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408717 11.121768 2 0.841674 22.903103 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= 0.841674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408718 11.121771 2 0.841682 22.903344 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.240430566518000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5418 % Double Excitation Contribution (+/-): 0.1357 % / 2.3224 % ||T1||/||T2|| : 6.2993 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 | | 0.980644 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.130657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.197527 Printed all double excitations greater than 0.031357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.6215 % Double Excitation Contribution (+/-): 1.2763 % / 79.1022 % ||T1||/||T2|| : 0.4941 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 | | 0.128305 | | 5 3 | 1 1 | 6 | | 0.411765 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.864779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.088592 Printed all double excitations greater than 0.179308 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.408718 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409202 11.134959 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.409202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409202 11.134966 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 -198.672910516167974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6195 % Double Excitation Contribution (+/-): 0.1359 % / 2.2447 % ||T1||/||T2|| : 6.4037 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 | | 0.981062 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.127798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.197605 Printed all double excitations greater than 0.030858 ******************************************************************************* -------------------------- 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= 1.388671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6258556174 17.0303976641 2 0.9546373249 25.9770030289 3 1.3871294404 37.7457121505 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.456257370533649 @@ 8 2 -198.127475663004873 @@ 8 3 -197.694983547545490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0663 % Double Excitation Contribution : 99.9337 % ||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 | | -0.013993 | | 3 6 | 1 1 | 8 | | 0.013993 | | 6 3 | 1 1 | 5 | | 0.009455 | | 7 2 | 1 1 | 3 | | -0.009455 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.700918 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.700918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.005150 Printed all double excitations greater than 0.199934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1912 % Double Excitation Contribution : 99.8088 % ||T1||/||T2|| : 0.0438 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 | | -0.025574 | | 3 6 | 1 1 | 8 | | -0.025574 | | 6 3 | 1 1 | 5 | | -0.015282 | | 7 2 | 1 1 | 3 | | -0.015282 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.696204 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.696204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.008746 Printed all double excitations greater than 0.199809 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.7457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5059 % Double Excitation Contribution : 3.4941 % ||T1||/||T2|| : 5.2555 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 | | -0.686820 | | 3 6 | 1 1 | 8 | | 0.686820 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.049305 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.077820 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.077820 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.049305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.196475 Printed all double excitations greater than 0.037385 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= 1.387129 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.625889 17.031315 2 0.954740 25.979784 3 1.387128 37.745678 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.694984820474446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0663 % Double Excitation Contribution : 99.9337 % ||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 | | -0.013995 | | 3 6 | 1 1 | 8 | | 0.013995 | | 6 3 | 1 1 | 5 | | 0.009455 | | 7 2 | 1 1 | 3 | | -0.009455 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.700918 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.700918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.005150 Printed all double excitations greater than 0.199934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1912 % Double Excitation Contribution : 99.8088 % ||T1||/||T2|| : 0.0438 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 | | -0.025574 | | 3 6 | 1 1 | 8 | | -0.025574 | | 6 3 | 1 1 | 5 | | -0.015282 | | 7 2 | 1 1 | 3 | | -0.015282 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.696204 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.696204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.008746 Printed all double excitations greater than 0.199809 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.7457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5059 % Double Excitation Contribution : 3.4941 % ||T1||/||T2|| : 5.2554 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 | | -0.686820 | | 3 6 | 1 1 | 8 | | 0.686820 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.049305 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.077820 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.077820 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.049305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.196475 Printed all double excitations greater than 0.037385 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= 0.954740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.634579 17.267784 2 0.979812 26.662042 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= 0.979812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.634113 17.255103 2 0.978527 26.627070 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= 0.978527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.634137 17.255756 2 0.978593 26.628878 Converged root to diff. -0.000066 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.103519686493286 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0684 % Double Excitation Contribution : 99.9316 % ||T1||/||T2|| : 0.0262 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 | | -0.014293 | | 3 6 | 1 1 | 8 | | 0.014293 | | 6 3 | 1 1 | 5 | | 0.009543 | | 7 2 | 1 1 | 3 | | -0.009543 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.700935 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.700935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.005230 Printed all double excitations greater than 0.199932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.6289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2257 % Double Excitation Contribution : 99.7743 % ||T1||/||T2|| : 0.0476 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 | | -0.028235 | | 3 6 | 1 1 | 8 | | -0.028235 | | 6 3 | 1 1 | 5 | | -0.016177 | | 7 2 | 1 1 | 3 | | -0.016177 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.695312 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.695312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.009502 Printed all double excitations greater than 0.199774 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.634137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.640182 17.420234 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.640182 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.640082 17.417513 Converged root to diff. 0.000100 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.442031139548078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0698 % Double Excitation Contribution : 99.9302 % ||T1||/||T2|| : 0.0264 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 | | -0.014495 | | 3 6 | 1 1 | 8 | | 0.014495 | | 6 3 | 1 1 | 5 | | 0.009612 | | 7 2 | 1 1 | 3 | | -0.009612 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.700947 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.700947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.005285 Printed all double excitations greater than 0.199930 ******************************************************************************* -------------------------- 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= 1.345830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6313200432 17.1790922552 2 0.8626580916 23.4741207735 3 1.3439582137 36.5709633151 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.450792944692239 @@ 8 2 -198.219454896259094 @@ 8 3 -197.738154774200240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2700 % Double Excitation Contribution (+/-): 0.0657 % / 99.6643 % ||T1||/||T2|| : 0.0520 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 | | 0.028397 | | 3 6 | 1 1 | 8 | | 0.028397 | | 6 3 | 1 1 | 5 | | -0.018759 | | 7 2 | 1 1 | 3 | | -0.018759 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.699980 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.699980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.010392 Printed all double excitations greater than 0.199730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5666 % Double Excitation Contribution (+/-): 0.0814 % / 99.3520 % ||T1||/||T2|| : 0.0755 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 | | 0.042707 | | 3 6 | 1 1 | 8 | | -0.042707 | | 6 3 | 1 1 | 5 | | 0.027476 | | 7 2 | 1 1 | 3 | | -0.027476 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.694919 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.694919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.015055 Printed all double excitations greater than 0.199433 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.5710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8964 % Double Excitation Contribution (+/-): 0.3295 % / 0.7740 % ||T1||/||T2|| : 9.4665 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 | | 0.686968 | | 3 6 | 1 1 | 8 | | 0.686968 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.036625 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.036625 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.029257 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.029257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198893 Printed all double excitations greater than 0.021010 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= 1.343958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.631360 17.180171 2 0.862783 23.477529 3 1.343956 36.570905 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.738156922974269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2700 % Double Excitation Contribution (+/-): 0.0657 % / 99.6643 % ||T1||/||T2|| : 0.0520 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 | | 0.028400 | | 3 6 | 1 1 | 8 | | 0.028400 | | 6 3 | 1 1 | 5 | | -0.018759 | | 7 2 | 1 1 | 3 | | -0.018759 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.699980 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.699980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.010393 Printed all double excitations greater than 0.199730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5668 % Double Excitation Contribution (+/-): 0.0813 % / 99.3519 % ||T1||/||T2|| : 0.0755 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 | | 0.042714 | | 3 6 | 1 1 | 8 | | -0.042714 | | 6 3 | 1 1 | 5 | | 0.027479 | | 7 2 | 1 1 | 3 | | -0.027479 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.694916 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.694916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.015057 Printed all double excitations greater than 0.199432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.5709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8964 % Double Excitation Contribution (+/-): 0.3295 % / 0.7740 % ||T1||/||T2|| : 9.4665 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 | | 0.686968 | | 3 6 | 1 1 | 8 | | 0.686968 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.036625 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.036625 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.029257 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.029257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198893 Printed all double excitations greater than 0.021010 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= 0.862783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.640685 17.433929 2 0.890788 24.239569 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= 0.890788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.640186 17.420348 2 0.889366 24.200873 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= 0.889366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.640211 17.421037 2 0.889438 24.202840 Converged root to diff. -0.000072 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.192674950333497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2789 % Double Excitation Contribution (+/-): 0.0653 % / 99.6559 % ||T1||/||T2|| : 0.0529 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 | | 0.029031 | | 3 6 | 1 1 | 8 | | 0.029031 | | 6 3 | 1 1 | 5 | | -0.018944 | | 7 2 | 1 1 | 3 | | -0.018944 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.699977 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.699977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.010561 Printed all double excitations greater than 0.199721 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6718 % Double Excitation Contribution (+/-): 0.0815 % / 99.2467 % ||T1||/||T2|| : 0.0822 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 | | 0.047387 | | 3 6 | 1 1 | 8 | | -0.047387 | | 6 3 | 1 1 | 5 | | 0.029227 | | 7 2 | 1 1 | 3 | | -0.029227 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.693692 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.693692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.016393 Printed all double excitations greater than 0.199327 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.640211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.644477 17.537122 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.644477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.644408 17.535224 Converged root to diff. 0.000070 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.437705345149709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2830 % Double Excitation Contribution (+/-): 0.0651 % / 99.6519 % ||T1||/||T2|| : 0.0533 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 | | 0.029314 | | 3 6 | 1 1 | 8 | | 0.029314 | | 6 3 | 1 1 | 5 | | -0.019038 | | 7 2 | 1 1 | 3 | | -0.019038 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.699975 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.699975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.010639 Printed all double excitations greater than 0.199717 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.6845117265 Total MP2 energy: -199.0675964372 Total CC2 energy: -199.0709650402 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.0932256 | 29.74818 | 239935.285 | 94.09 | | ^1Ag | 2 | 1.5566790 | 42.35939 | 341651.551 | 98.10 | | ^1Ag | 3 | 1.5901911 | 43.27130 | 349006.598 | 92.13 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9921623 | 26.99811 | 217754.447 | 99.04 | | ^3Ag | 2 | 1.3986995 | 38.06055 | 306979.058 | 99.82 | | ^3Ag | 3 | 1.4820057 | 40.32743 | 325262.645 | 99.76 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2700078 | 7.34729 | 59259.866 | 96.93 | | ^1B3u | 2 | 1.3576475 | 36.94347 | 297969.183 | 95.38 | | ^1B3u | 3 | 1.6618644 | 45.22163 | 364737.077 | 97.52 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2126239 | 5.78579 | 46665.560 | 99.12 | | ^3B3u | 2 | 1.3287880 | 36.15816 | 291635.249 | 98.52 | | ^3B3u | 3 | 1.6373603 | 44.55484 | 359359.053 | 99.16 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2700078 | 7.34729 | 59259.866 | 96.93 | | ^1B2u | 2 | 1.3576475 | 36.94347 | 297969.183 | 95.38 | | ^1B2u | 3 | 1.6618644 | 45.22163 | 364737.077 | 97.52 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2126239 | 5.78579 | 46665.560 | 99.12 | | ^3B2u | 2 | 1.3287880 | 36.15816 | 291635.249 | 98.52 | | ^3B2u | 3 | 1.6373603 | 44.55484 | 359359.053 | 99.16 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.5421590 | 41.96428 | 338464.777 | 99.03 | | ^1B1g | 2 | 1.5566794 | 42.35940 | 341651.634 | 97.42 | | ^1B1g | 3 | 1.5970760 | 43.45865 | 350517.655 | 92.38 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.4820086 | 40.32751 | 325263.296 | 99.76 | | ^3B1g | 2 | 1.5416896 | 41.95151 | 338361.760 | 99.41 | | ^3B1g | 3 | 1.5940424 | 43.37610 | 349851.857 | 96.62 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7035591 | 19.14482 | 154413.374 | 97.27 | | ^1B1u | 2 | 1.3910508 | 37.85242 | 305300.360 | 96.79 | | ^1B1u | 3 | 1.4111429 | 38.39915 | 309710.064 | 92.01 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4183687 | 11.38439 | 91821.314 | 99.58 | | ^3B1u | 2 | 1.2673185 | 34.48549 | 278144.255 | 99.27 | | ^3B1u | 3 | 1.3433300 | 36.55387 | 294826.854 | 98.97 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4643020 | 12.63430 | 101902.511 | 95.67 | | ^1B2g | 2 | 1.5197382 | 41.35418 | 333543.981 | 97.51 | | ^1B2g | 3 | 1.5783769 | 42.94982 | 346413.691 | 90.97 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4199456 | 11.42730 | 92167.397 | 98.93 | | ^3B2g | 2 | 1.4636997 | 39.82930 | 321244.959 | 99.36 | | ^3B2g | 3 | 1.5747488 | 42.85109 | 345617.412 | 96.54 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4643020 | 12.63430 | 101902.511 | 95.67 | | ^1B3g | 2 | 1.5197382 | 41.35418 | 333543.981 | 97.51 | | ^1B3g | 3 | 1.5783769 | 42.94982 | 346413.691 | 90.97 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4199456 | 11.42730 | 92167.397 | 98.93 | | ^3B3g | 2 | 1.4636997 | 39.82930 | 321244.959 | 99.36 | | ^3B3g | 3 | 1.5747488 | 42.85109 | 345617.412 | 96.54 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.3835115 | 37.64726 | 303645.665 | 96.99 | | ^1Au | 2 | 1.3910520 | 37.85245 | 305300.631 | 96.79 | | ^1Au | 3 | 1.7570252 | 47.81109 | 385622.459 | 94.03 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.3433254 | 36.55374 | 294825.846 | 98.97 | | ^3Au | 2 | 1.3839403 | 37.65893 | 303739.782 | 98.73 | | ^3Au | 3 | 1.7338320 | 47.17997 | 380532.142 | 97.36 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.9777394312 2 ^1Ag -197.5142860202 3 ^1Ag -197.4807739580 1 ^3Ag -198.0788027659 2 ^3Ag -197.6722655242 3 ^3Ag -197.5889593713 1 ^1B3u -198.8009572229 2 ^1B3u -197.7133175339 3 ^1B3u -197.4091006251 1 ^3B3u -198.8583411003 2 ^3B3u -197.7421770640 3 ^3B3u -197.4336047014 1 ^1B2u -198.8009572229 2 ^1B2u -197.7133175339 3 ^1B2u -197.4091006251 1 ^3B2u -198.8583411003 2 ^3B2u -197.7421770640 3 ^3B2u -197.4336047014 1 ^1B1g -197.5288060309 2 ^1B1g -197.5142856433 3 ^1B1g -197.4738890766 1 ^3B1g -197.5889564057 2 ^3B1g -197.5292754109 3 ^3B1g -197.4769226780 1 ^1B1u -198.3674059343 2 ^1B1u -197.6799142323 3 ^1B1u -197.6598221438 1 ^3B1u -198.6525963486 2 ^3B1u -197.8036465518 3 ^3B1u -197.7276350371 1 ^1B2g -198.6066630314 2 ^1B2g -197.5512268286 3 ^1B2g -197.4925881133 1 ^3B2g -198.6510194775 2 ^3B2g -197.6072652948 3 ^3B2g -197.4962162273 1 ^1B3g -198.6066630314 2 ^1B3g -197.5512268286 3 ^1B3g -197.4925881133 1 ^3B3g -198.6510194775 2 ^3B3g -197.6072652948 3 ^3B3g -197.4962162273 1 ^1Au -197.6874535792 2 ^1Au -197.6799130011 3 ^1Au -197.3139398195 1 ^3Au -197.7276396325 2 ^3Au -197.6870247495 3 ^3Au -197.3371330121 Total SCF energy: -198.6845117265 Total RSTAR energy: -199.0709650402 Total CCSD energy: -199.0753331914 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6634264 | 18.05275 | 145605.259 | 0.15 | | ^1Ag | 2 | 0.6731426 | 18.31714 | 147737.714 | 1.30 | | ^1Ag | 3 | 1.0335905 | 28.12543 | 226846.887 | 80.90 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9823583 | 26.73133 | 215602.734 | 98.72 | | ^3Ag | 2 | 1.3899515 | 37.82250 | 305059.090 | 99.64 | | ^3Ag | 3 | 1.4737364 | 40.10241 | 323447.753 | 99.58 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2668593 | 7.26161 | 58568.851 | 95.49 | | ^1B3u | 2 | 1.1865721 | 32.28827 | 260422.481 | 4.05 | | ^1B3u | 3 | 1.3551401 | 36.87524 | 297418.868 | 92.28 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2097442 | 5.70743 | 46033.532 | 98.92 | | ^3B3u | 2 | 1.1426804 | 31.09391 | 250789.348 | 9.65 | | ^3B3u | 3 | 1.3236191 | 36.01751 | 290500.811 | 97.87 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2668593 | 7.26161 | 58568.851 | 95.49 | | ^1B2u | 2 | 1.1865721 | 32.28827 | 260422.481 | 4.05 | | ^1B2u | 3 | 1.3551401 | 36.87524 | 297418.868 | 92.28 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2097442 | 5.70743 | 46033.532 | 98.92 | | ^3B2u | 2 | 1.1426804 | 31.09391 | 250789.348 | 9.65 | | ^3B2u | 3 | 1.3236191 | 36.01751 | 290500.811 | 97.87 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6634257 | 18.05273 | 145605.105 | 0.08 | | ^1B1g | 2 | 1.2675928 | 34.49295 | 278204.459 | 0.79 | | ^1B1g | 3 | 1.5353527 | 41.77907 | 336970.964 | 98.69 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6439865 | 17.52376 | 141338.695 | 0.31 | | ^3B1g | 2 | 1.1926940 | 32.45485 | 261766.067 | 2.24 | | ^3B1g | 3 | 1.4737368 | 40.10242 | 323447.838 | 99.58 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7004170 | 19.05932 | 153723.762 | 95.82 | | ^1B1u | 2 | 1.1808982 | 32.13388 | 259177.205 | 1.05 | | ^1B1u | 3 | 1.1908997 | 32.40603 | 261372.262 | 14.86 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4106044 | 11.17311 | 90117.248 | 99.51 | | ^3B1u | 2 | 0.7440067 | 20.24545 | 163290.600 | 0.38 | | ^3B1u | 3 | 0.7469143 | 20.32457 | 163928.740 | 0.69 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4464185 | 12.14767 | 97977.540 | 90.44 | | ^1B2g | 2 | 1.0299478 | 28.02630 | 226047.402 | 8.18 | | ^1B2g | 3 | 1.5112215 | 41.12243 | 331674.768 | 95.01 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4122666 | 11.21834 | 90482.056 | 98.27 | | ^3B2g | 2 | 0.9577183 | 26.06084 | 210194.862 | 16.64 | | ^3B2g | 3 | 1.4521453 | 39.51488 | 318709.049 | 98.81 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4464185 | 12.14767 | 97977.540 | 90.44 | | ^1B3g | 2 | 1.0299478 | 28.02630 | 226047.402 | 8.18 | | ^1B3g | 3 | 1.5112215 | 41.12243 | 331674.768 | 95.01 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4122666 | 11.21834 | 90482.056 | 98.27 | | ^3B3g | 2 | 0.9577183 | 26.06084 | 210194.862 | 16.64 | | ^3B3g | 3 | 1.4521453 | 39.51488 | 318709.049 | 98.81 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7400963 | 20.13904 | 162432.357 | 0.09 | | ^1Au | 2 | 1.1808982 | 32.13388 | 259177.205 | 1.05 | | ^1Au | 3 | 1.3886710 | 37.78766 | 304778.061 | 97.09 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7440069 | 20.24546 | 163290.643 | 0.38 | | ^3Au | 2 | 1.0920345 | 29.71577 | 239673.875 | 2.50 | | ^3Au | 3 | 1.3458298 | 36.62189 | 295375.498 | 99.09 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.4119068084 2 ^1Ag -198.4021906298 3 ^1Ag -198.0417427141 1 ^3Ag -198.0929748451 2 ^3Ag -197.6853816925 3 ^3Ag -197.6015967790 1 ^1B3u -198.8084738681 2 ^1B3u -197.8887610518 3 ^1B3u -197.7201931049 1 ^3B3u -198.8655889828 2 ^3B3u -197.9326528319 3 ^3B3u -197.7517140913 1 ^1B2u -198.8084738681 2 ^1B2u -197.8887610518 3 ^1B2u -197.7201931049 1 ^3B2u -198.8655889828 2 ^3B2u -197.9326528319 3 ^3B2u -197.7517140913 1 ^1B1g -198.4119075117 2 ^1B1g -197.8077403953 3 ^1B1g -197.5399804954 1 ^3B1g -198.4313467068 2 ^3B1g -197.8826392235 3 ^3B1g -197.6015963917 1 ^1B1u -198.3749161883 2 ^1B1u -197.8944349445 3 ^1B1u -197.8844335290 1 ^3B1u -198.6647287926 2 ^3B1u -198.3313264692 3 ^3B1u -198.3284188894 1 ^1B2g -198.6289146687 2 ^1B2g -198.0453854337 3 ^1B2g -197.5641117406 1 ^3B2g -198.6630666058 2 ^3B2g -198.1176149229 3 ^3B2g -197.6231879038 1 ^1B3g -198.6289146687 2 ^1B3g -198.0453854337 3 ^1B3g -197.5641117406 1 ^3B3g -198.6630666058 2 ^3B3g -198.1176149229 3 ^3B3g -197.6231879038 1 ^1Au -198.3352369093 2 ^1Au -197.8944349445 3 ^1Au -197.6866621561 1 ^3Au -198.3313262710 2 ^3Au -197.9832986538 3 ^3Au -197.7295033846 Total SCF energy: -198.6845117265 Total RSTAR energy: -199.0753331914 Total CC3 energy: -199.0821129879 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5499163 | 14.96398 | 120692.675 | 0.12 | | ^1Ag | 2 | 0.5656867 | 15.39312 | 124153.883 | 0.88 | | ^1Ag | 3 | 0.9880001 | 26.88485 | 216840.958 | 64.53 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9817565 | 26.71495 | 215470.649 | 98.57 | | ^3Ag | 2 | 1.3868541 | 37.73822 | 304379.291 | 99.57 | | ^3Ag | 3 | 1.4696647 | 39.99161 | 322554.122 | 99.51 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2657104 | 7.23035 | 58316.697 | 94.70 | | ^1B3u | 2 | 1.0712634 | 29.15056 | 235115.142 | 3.08 | | ^1B3u | 3 | 1.3493290 | 36.71711 | 296143.472 | 88.50 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2097267 | 5.70695 | 46029.698 | 98.77 | | ^3B3u | 2 | 1.0274606 | 27.95862 | 225501.530 | 6.69 | | ^3B3u | 3 | 1.3079639 | 35.59151 | 287064.899 | 81.22 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2657104 | 7.23035 | 58316.697 | 94.70 | | ^1B2u | 2 | 1.0712634 | 29.15056 | 235115.142 | 3.08 | | ^1B2u | 3 | 1.3493290 | 36.71711 | 296143.472 | 88.50 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2097267 | 5.70695 | 46029.698 | 98.77 | | ^3B2u | 2 | 1.0274606 | 27.95862 | 225501.530 | 6.69 | | ^3B2u | 3 | 1.3079639 | 35.59151 | 287064.899 | 81.22 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.5499158 | 14.96397 | 120692.575 | 0.06 | | ^1B1g | 2 | 1.0786008 | 29.35022 | 236725.521 | 0.22 | | ^1B1g | 3 | 1.5316028 | 41.67703 | 336147.953 | 98.61 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.5242369 | 14.26521 | 115056.696 | 0.23 | | ^3B1g | 2 | 1.0093024 | 27.46451 | 221516.260 | 0.70 | | ^3B1g | 3 | 1.4696648 | 39.99161 | 322554.133 | 99.51 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6902702 | 18.78321 | 151496.786 | 95.36 | | ^1B1u | 2 | 0.9785900 | 26.62879 | 214775.683 | 0.23 | | ^1B1u | 3 | 1.0220430 | 27.81120 | 224312.509 | 5.54 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4104082 | 11.16778 | 90074.197 | 99.48 | | ^3B1u | 2 | 0.6444084 | 17.53524 | 141431.288 | 0.28 | | ^3B1u | 3 | 0.6478087 | 17.62777 | 142177.570 | 0.64 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4396277 | 11.96288 | 96487.133 | 86.82 | | ^1B2g | 2 | 0.9192706 | 25.01462 | 201756.568 | 10.19 | | ^1B2g | 3 | 1.4764620 | 40.17658 | 324045.957 | 11.57 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4092025 | 11.13497 | 89809.561 | 97.62 | | ^3B2g | 2 | 0.8416824 | 22.90334 | 184727.937 | 19.62 | | ^3B2g | 3 | 1.4451384 | 39.32422 | 317171.206 | 97.96 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4396277 | 11.96288 | 96487.133 | 86.82 | | ^1B3g | 2 | 0.9192706 | 25.01462 | 201756.568 | 10.19 | | ^1B3g | 3 | 1.4764620 | 40.17658 | 324045.957 | 11.57 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4092025 | 11.13497 | 89809.561 | 97.62 | | ^3B3g | 2 | 0.8416824 | 22.90334 | 184727.937 | 19.62 | | ^3B3g | 3 | 1.4451384 | 39.32422 | 317171.206 | 97.96 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6400818 | 17.41751 | 140481.726 | 0.07 | | ^1Au | 2 | 0.9785933 | 26.62888 | 214776.402 | 0.23 | | ^1Au | 3 | 1.3871282 | 37.74568 | 304439.440 | 96.51 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6444076 | 17.53522 | 141431.129 | 0.28 | | ^3Au | 2 | 0.8894380 | 24.20284 | 195209.084 | 0.67 | | ^3Au | 3 | 1.3439561 | 36.57090 | 294964.259 | 98.90 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.5321966912 2 ^1Ag -198.5164262678 3 ^1Ag -198.0941128799 1 ^3Ag -198.1003564658 2 ^3Ag -197.6952588792 3 ^3Ag -197.6124482558 1 ^1B3u -198.8164025638 2 ^1B3u -198.0108495684 3 ^1B3u -197.7327840325 1 ^3B3u -198.8723862521 2 ^3B3u -198.0546524096 3 ^3B3u -197.7741490586 1 ^1B2u -198.8164025638 2 ^1B2u -198.0108495684 3 ^1B2u -197.7327840325 1 ^3B2u -198.8723862521 2 ^3B2u -198.0546524096 3 ^3B2u -197.7741490586 1 ^1B1g -198.5321971488 2 ^1B1g -198.0035121434 3 ^1B1g -197.5505102060 1 ^3B1g -198.5578761018 2 ^3B1g -198.0728106362 3 ^3B1g -197.6124482058 1 ^1B1u -198.3918428334 2 ^1B1u -198.1035229652 3 ^1B1u -198.0600699853 1 ^3B1u -198.6717047443 2 ^3B1u -198.4377046183 3 ^3B1u -198.4343043061 1 ^1B2g -198.6424852602 2 ^1B2g -198.1628424142 3 ^1B2g -197.6056509591 1 ^3B2g -198.6729105162 2 ^3B2g -198.2404305665 3 ^3B2g -197.6369746254 1 ^1B3g -198.6424852602 2 ^1B3g -198.1628424142 3 ^1B3g -197.6056509591 1 ^3B3g -198.6729105162 2 ^3B3g -198.2404305665 3 ^3B3g -197.6369746254 1 ^1Au -198.4420311395 2 ^1Au -198.1035196865 3 ^1Au -197.6949848205 1 ^3Au -198.4377053451 2 ^3Au -198.1926749503 3 ^3Au -197.7381569230 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1518.332 278.898 Date and time (Linux) : Wed Oct 9 10:06:36 2019 Host name : nazare078.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 25 minutes 19 seconds Total wall time used in DALTON: 4 minutes 39 seconds Date and time (Linux) : Wed Oct 9 10:06:36 2019 Host name : nazare078.cluster