************************************************************************ *************** 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 10:02:27 2019 Host name : nazare014.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 2.800 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 1.40000000 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 1.4000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.4000000000 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: 1.481696 0.000000 Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.481696 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 20.854771 0.000000 1.000000 0.000000 IC 20.854771 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 24233.26 MHz ( 0.808334 cm-1) @ Nuclear repulsion energy : 28.928571428571 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: 0.02 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 -26.385084 -1.755111 -0.795361 Huckel EHT eigenvalues for symmetry : 2 -0.791828 Huckel EHT eigenvalues for symmetry : 3 -0.791828 Huckel EHT eigenvalues for symmetry : 5 -26.384489 -1.469612 -0.580743 Huckel EHT eigenvalues for symmetry : 6 -0.668172 Huckel EHT eigenvalues for symmetry : 7 -0.668172 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 10:02:27 2019 Host name : nazare014.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 -198.604384947 1.51D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.004858 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.672803514 2.77D-01 -6.84D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.000605 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.676354463 7.34D-02 -3.55D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002332 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -198.676745927 2.39D-02 -3.91D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001665 @ MULPOP F _1 -0.00; F _2 -0.00; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -198.676778540 3.49D-03 -3.26D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001852 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -198.676779163 1.66D-04 -6.23D-07 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001830 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -198.676779165 8.93D-06 -1.34D-09 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001831 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.676779165 1.16D-06 -3.98D-12 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001831 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -198.676779165 2.87D-07 -1.14D-13 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.676779164579 2.87D-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 -26.43961564 -1.73592094 -0.71877999 1.49208229 1.71930303 3.51831152 3.88745998 7.56627484 2 B3u -0.79334475 1.29897898 3.73764560 3 B2u -0.79334475 1.29897898 3.73764560 4 B1g 3.88745998 5 B1u -26.43940456 -1.51603421 0.04643706 1.35996013 2.13609478 3.91966265 4.81143619 7.90049382 6 B2g -0.67440721 1.49690634 4.08201296 7 B3g -0.67440721 1.49690634 4.08201296 8 Au 3.91966265 E(LUMO) : 0.04643706 au (symmetry 5) - E(HOMO) : -0.67440721 au (symmetry 6) ------------------------------------------ gap : 0.72084427 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.023 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.676779164579 @ Nuclear repulsion: 28.928571428571 @ Electronic energy: -227.605350593150 @ Final gradient norm: 0.000000286601 Date and time (Linux) : Wed Oct 9 10:02:27 2019 Host name : nazare014.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 0.7073 -0.0016 0.0076 -0.3202 0.1912 0.0105 0.0000 2 F :s 0.0017 0.6710 0.1721 -1.4209 0.8940 0.1339 0.0000 3 F :s -0.0001 -0.0183 0.0261 1.8519 -0.9445 0.0020 -0.0000 4 F :pz -0.0009 -0.0778 0.6344 -0.4849 -0.9155 -0.0872 0.0000 5 F :pz 0.0006 0.0071 0.0114 0.6280 0.9727 0.0357 -0.0000 6 F :dxx -0.0004 -0.0022 0.0039 -0.0834 0.0323 0.1677 0.3533 7 F :dyy -0.0004 -0.0022 0.0039 -0.0834 0.0323 0.1677 -0.3533 8 F :dzz -0.0006 0.0052 -0.0150 -0.0755 0.0743 -0.4260 0.0000 Orbital 8 1 F :s 0.3871 2 F :s 2.8453 3 F :s -0.8773 4 F :pz 0.0499 5 F :pz -0.0340 6 F :dxx -0.5808 7 F :dyy -0.5808 8 F :dzz -0.5491 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.6850 -0.9437 -0.0415 2 F :px -0.0091 1.0846 0.0836 3 F :dxz -0.0088 -0.0160 0.7016 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.6850 -0.9437 -0.0415 2 F :py -0.0091 1.0846 0.0836 3 F :dyz -0.0088 -0.0160 0.7016 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 F :dxy 0.7065 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7074 0.0024 -0.0031 -0.1028 0.4812 0.0000 0.2091 2 F :s 0.0020 0.7342 -0.2019 -0.5599 1.8829 0.0000 0.7993 3 F :s -0.0012 0.0099 -0.1103 0.3796 -3.0108 -0.0000 -1.2851 4 F :pz -0.0007 0.0742 0.7244 -0.8594 -0.3318 -0.0000 -0.1426 5 F :pz 0.0011 -0.0164 0.1939 1.3747 1.1309 0.0000 0.6774 6 F :dxx -0.0003 -0.0002 -0.0015 -0.0278 0.0728 0.3538 0.2319 7 F :dyy -0.0003 -0.0002 -0.0015 -0.0278 0.0728 -0.3538 0.2319 8 F :dzz -0.0006 -0.0028 0.0057 -0.0259 0.1573 -0.0000 -0.4286 Orbital 8 1 F :s 0.3040 2 F :s 2.6010 3 F :s -0.2145 4 F :pz 0.0547 5 F :pz -0.3643 6 F :dxx -0.6218 7 F :dyy -0.6218 8 F :dzz -0.5423 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.7408 -0.9239 0.0860 2 F :px 0.0003 1.3072 -0.1606 3 F :dxz -0.0006 0.0317 0.7160 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.7408 -0.9239 0.0860 2 F :py 0.0003 1.3072 -0.1606 3 F :dyz -0.0006 0.0317 0.7160 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 F :dxy 0.7077 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 10:02:27 2019 Host name : nazare014.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 -26.4396 Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.4394 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 : -199.0832064313813135 Iter. 1: Coupled cluster CC2 energy : -199.0832410943667696 Iter. 2: Coupled cluster CC2 energy : -199.0887899874593074 Iter. 3: Coupled cluster CC2 energy : -199.0898125707633426 Iter. 4: Coupled cluster CC2 energy : -199.0898073270743112 Iter. 5: Coupled cluster CC2 energy : -199.0898094527860565 Iter. 6: Coupled cluster CC2 energy : -199.0898100979538583 Iter. 7: Coupled cluster CC2 energy : -199.0898102582415561 Iter. 8: Coupled cluster CC2 energy : -199.0898102036649391 Iter. 9: Coupled cluster CC2 energy : -199.0898102021405407 CC2 energy converged to within 0.10D-07 is -199.089810202141 Final 2-norm of the CC vector function: 2.83989645D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6767791646 Total MP2 energy: -199.0832064314 Total CC2 energy: -199.0898102021 +--------------------------------------------+ ! 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.415 Start vector guessed from diagonal ... selected element no.619 Start vector guessed from diagonal ... selected element no.798 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9831919256 26.7540132392 2 1.4397455602 39.1774696021 3 1.4408112428 39.2064683024 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.106618276554855 @@ 1 2 -197.650064641978787 @@ 1 3 -197.648998959320892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.7540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7615 % Double Excitation Contribution : 10.2385 % ||T1||/||T2|| : 2.9609 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 | | 0.942238 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | 768 | 0.176946 | | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.205189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.189485 Printed all double excitations greater than 0.063995 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.1775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2169 % Double Excitation Contribution : 97.7831 % ||T1||/||T2|| : 0.1506 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 | | 0.104669 | | 7 7 | 1 1 | 23 | | -0.104669 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.698841 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.698841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.029779 Printed all double excitations greater than 0.197771 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.2065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0018 % Double Excitation Contribution : 95.9982 % ||T1||/||T2|| : 0.2042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | 0.094268 | | 2 2 | 1 1 | 11 | | -0.096541 | | 3 3 | 1 1 | 13 | | -0.096541 | | 6 6 | 1 1 | 21 | | 0.074706 | | 7 7 | 1 1 | 23 | | 0.074706 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.678746 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.678746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.040009 Printed all double excitations greater than 0.195957 -------------------------- 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. 13 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8903022933 24.2263577668 2 1.3668312046 37.1933690590 3 1.4414427499 39.2236524834 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.199507908812109 @@ 1 2 -197.722978997524848 @@ 1 3 -197.648367452268332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.2264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8527 % Double Excitation Contribution (+/-): 0.2226 % / 0.9246 % ||T1||/||T2|| : 9.2824 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 | | 0.986815 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.054801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198849 Printed all double excitations greater than 0.021422 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.1934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4620 % Double Excitation Contribution (+/-): 0.2030 % / 0.3350 % ||T1||/||T2|| : 13.5962 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 | | 0.602969 | | 3 3 | 1 1 | 13 | | 0.602969 | | 6 6 | 1 1 | 21 | | 0.343356 | | 7 7 | 1 1 | 23 | | 0.343356 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | -0.024505 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | -0.024505 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.032065 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.032065 | | 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | -0.015928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.199461 Printed all double excitations greater than 0.014670 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.2237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8504 % Double Excitation Contribution (+/-): 0.4481 % / 0.7015 % ||T1||/||T2|| : 9.2729 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 | | 0.661080 | | 3 3 | 1 1 | 13 | | -0.661080 | | 6 6 | 1 1 | 21 | | 0.238943 | | 7 7 | 1 1 | 23 | | -0.238943 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | -0.039071 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.039071 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.043857 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.043857 | | 3 2 7 6 | 1 1 1 1 | 24 22 | (-) 1044 | -0.024539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.198847 Printed all double excitations greater than 0.021444 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no.791 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1469248695 3.9980290751 2 1.4220207857 38.6951539535 3 1.5785349177 42.9541201349 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.942885332598763 @@ 2 2 -197.667789416467798 @@ 2 3 -197.511275284420606 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3400 % Double Excitation Contribution : 4.6600 % ||T1||/||T2|| : 4.5232 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 | | 0.973014 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.046842 | | 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.044415 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.165021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.195284 Printed all double excitations greater than 0.043174 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.6952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2320 % Double Excitation Contribution : 7.7680 % ||T1||/||T2|| : 3.4458 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 | | 0.954315 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.122628 | | 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.134575 | | 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | -0.112914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.192075 Printed all double excitations greater than 0.055742 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.9541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.6310 % Double Excitation Contribution : 67.3690 % ||T1||/||T2|| : 0.6960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 5 | | 0.140116 | | 1 2 | 2 1 | 6 | | 0.374385 | | 2 1 | 1 2 | 3 | | 0.367632 | | 5 6 | 1 1 | 13 | | -0.142916 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.809572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.114247 Printed all double excitations greater than 0.164157 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1002882879 2.7289831341 2 1.3918215746 37.8733916171 3 1.5621072823 42.5071014352 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.989521914228504 @@ 2 2 -197.697988627578894 @@ 2 3 -197.527702919863827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8009 % Double Excitation Contribution (+/-): 0.2457 % / 0.9533 % ||T1||/||T2|| : 9.0773 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 | | 0.989434 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.027473 | | 5 5 2 1 | 6 1 1 2 | 10 7 | (-) 789 | 0.021963 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.068906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198797 Printed all double excitations greater than 0.021900 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.8734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7008 % Double Excitation Contribution (+/-): 0.6987 % / 1.6005 % ||T1||/||T2|| : 6.5187 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 | | 0.960967 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | (+) 294 | 0.030948 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.056824 | | 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.059816 | | 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.059605 | | 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | 0.047452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197687 Printed all double excitations greater than 0.030326 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.5071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.4073 % Double Excitation Contribution (+/-): 0.3130 % / 38.2797 % ||T1||/||T2|| : 1.2614 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 | | -0.612019 | | 2 1 | 1 2 | 3 | | 0.434969 | | 5 6 | 1 1 | 13 | | 0.167652 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.612949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.156726 Printed all double excitations greater than 0.124246 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no.816 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1469248695 3.9980290751 2 1.4220207857 38.6951539535 3 1.5785349177 42.9541201349 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.942885332598763 @@ 3 2 -197.667789416467826 @@ 3 3 -197.511275284420606 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3400 % Double Excitation Contribution : 4.6600 % ||T1||/||T2|| : 4.5232 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 | | 0.973014 | +-----------------------------------------------------------------------------+ | 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.044415 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.165021 | | 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.046842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.195284 Printed all double excitations greater than 0.043174 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.6952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2320 % Double Excitation Contribution : 7.7680 % ||T1||/||T2|| : 3.4458 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 | | 0.954315 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.134575 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.122628 | | 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | -0.112914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.192075 Printed all double excitations greater than 0.055742 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.9541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.6310 % Double Excitation Contribution : 67.3690 % ||T1||/||T2|| : 0.6960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 6 | | 0.140116 | | 1 3 | 2 1 | 7 | | 0.374385 | | 3 1 | 1 2 | 3 | | 0.367632 | | 5 7 | 1 1 | 14 | | -0.142916 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.809572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.114247 Printed all double excitations greater than 0.164157 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1002882879 2.7289831341 2 1.3918215746 37.8733916171 3 1.5621072823 42.5071014352 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.989521914228533 @@ 3 2 -197.697988627578894 @@ 3 3 -197.527702919863827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8009 % Double Excitation Contribution (+/-): 0.2457 % / 0.9533 % ||T1||/||T2|| : 9.0773 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 | | 0.989434 | +-----------------------------------------------------------------------------+ | 4 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.021963 | | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.068906 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.027473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198797 Printed all double excitations greater than 0.021900 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.8734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7008 % Double Excitation Contribution (+/-): 0.6987 % / 1.6005 % ||T1||/||T2|| : 6.5187 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 | | 0.960967 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 1 3 1 1 | 14 17 | (+) 318 | 0.030948 | | 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.059816 | | 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.059605 | | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.056824 | | 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | 0.047452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197687 Printed all double excitations greater than 0.030326 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.5071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.4073 % Double Excitation Contribution (+/-): 0.3130 % / 38.2797 % ||T1||/||T2|| : 1.2614 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 | | -0.612019 | | 3 1 | 1 2 | 3 | | 0.434969 | | 5 7 | 1 1 | 14 | | 0.167652 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.612949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.156726 Printed all double excitations greater than 0.124246 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.271 Start vector guessed from diagonal ... selected element no.736 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.4397455560 39.1774694886 2 1.4851594511 40.4132444377 3 1.4925457622 40.6142361866 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.650064646150241 @@ 4 2 -197.604650751010723 @@ 4 3 -197.597264439924828 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 39.1775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1215 % Double Excitation Contribution : 98.8785 % ||T1||/||T2|| : 0.1065 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 | | 0.074444 | | 7 6 | 1 1 | 8 | | 0.074445 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.994090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.021180 Printed all double excitations greater than 0.198875 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.4132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7191 % Double Excitation Contribution : 5.2809 % ||T1||/||T2|| : 4.2351 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 | | -0.685216 | | 3 2 | 1 1 | 3 | | 0.685010 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.063725 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.063747 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.118671 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.118710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.194647 Printed all double excitations greater than 0.045961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.6142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0572 % Double Excitation Contribution : 6.9428 % ||T1||/||T2|| : 3.6611 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 | | 0.682124 | | 3 2 | 1 1 | 3 | | 0.682038 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.076407 | | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.074349 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.074356 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.128529 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.128542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.192932 Printed all double excitations greater than 0.052698 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.4396451032 39.1747360299 2 1.4414445428 39.2237012714 3 1.4847186925 40.4012507853 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.650165098915352 @@ 4 2 -197.648365659345160 @@ 4 3 -197.605091509640914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 39.1747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1189 % Double Excitation Contribution (+/-): 0.0283 % / 94.8527 % ||T1||/||T2|| : 0.2323 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 | | -0.154625 | | 7 6 | 1 1 | 8 | | 0.154602 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.973708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.045250 Printed all double excitations greater than 0.194814 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.2237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8503 % Double Excitation Contribution (+/-): 0.4482 % / 0.7015 % ||T1||/||T2|| : 9.2726 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 | | 0.661083 | | 3 2 | 1 1 | 3 | | 0.661089 | | 6 7 | 1 1 | 10 | | 0.238924 | | 7 6 | 1 1 | 8 | | 0.238925 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.039075 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.039074 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.043859 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.043857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.198847 Printed all double excitations greater than 0.021445 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.4013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4916 % Double Excitation Contribution (+/-): 0.9599 % / 1.5486 % ||T1||/||T2|| : 6.2342 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 | | -0.695571 | | 3 2 | 1 1 | 3 | | 0.695548 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.054903 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.054900 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.037386 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | 0.032754 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.032751 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.060596 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.060592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.197476 Printed all double excitations greater than 0.031676 ******************************************************************************* -------------------------- 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.714 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5643468777 15.3566597178 2 1.1685411582 31.7976224200 3 1.3859102314 37.7125357865 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.525463324404114 @@ 5 2 -197.921269043974917 @@ 5 3 -197.703899970764581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1239 % Double Excitation Contribution : 2.8761 % ||T1||/||T2|| : 5.8111 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 | | 0.957651 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.052708 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.092454 | | 7 1 3 1 | 1 1 1 1 | 15 1 | 15 | 0.048706 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.035283 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.035283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.197103 Printed all double excitations greater than 0.033918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.7976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1474 % Double Excitation Contribution : 11.8526 % ||T1||/||T2|| : 2.7271 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 | | 0.917359 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.261384 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.107949 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.107949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.187774 Printed all double excitations greater than 0.068855 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.7125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6766 % Double Excitation Contribution : 5.3234 % ||T1||/||T2|| : 4.2172 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 | | -0.687559 | | 3 7 | 1 1 | 24 | | 0.687559 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | -0.105462 | | 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.105462 | | 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | 0.070712 | | 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | -0.070712 | | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.048043 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.048043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.194604 Printed all double excitations greater than 0.046145 ******************************************************************************* -------------------------- 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 0.2086362388 5.6772808551 2 1.0804829096 29.4014355847 3 1.2864432805 35.0059023695 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.881173963302558 @@ 5 2 -198.009327292566354 @@ 5 3 -197.803366921659716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6163 % Double Excitation Contribution (+/-): 0.0983 % / 0.2854 % ||T1||/||T2|| : 16.1128 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 | | 0.992638 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | 0.018806 | | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.014793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.199616 Printed all double excitations greater than 0.012389 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.4014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8015 % Double Excitation Contribution (+/-): 0.2142 % / 0.9843 % ||T1||/||T2|| : 9.0794 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 | | -0.980326 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.058255 | | 1 1 5 1 | 5 1 1 2 | 21 6 | (-) 146 | -0.022070 | | 1 6 5 6 | 3 1 1 1 | 19 21 | (-) 519 | 0.024836 | | 1 7 5 7 | 1 1 1 1 | 17 23 | (-) 567 | 0.024836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198798 Printed all double excitations greater than 0.021895 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.0059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8435 % Double Excitation Contribution (+/-): 0.4734 % / 0.6830 % ||T1||/||T2|| : 9.2451 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 | | 0.668676 | | 3 7 | 1 1 | 24 | | 0.668676 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | 0.041865 | | 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | 0.041865 | | 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | -0.023399 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | -0.023399 | | 6 1 1 2 | 1 1 2 1 | 3 5 | (+) 679 | -0.034779 | | 7 1 1 3 | 1 1 2 1 | 3 6 | (+) 1059 | -0.034779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.198840 Printed all double excitations greater than 0.021508 ******************************************************************************* -------------------------- 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. 6 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2534163327 6.8958091936 2 1.4608926389 39.7529108867 3 1.5390140207 41.8787018225 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.836393869461517 @@ 6 2 -197.628917563238531 @@ 6 3 -197.550796181413034 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9093 % Double Excitation Contribution : 6.0907 % ||T1||/||T2|| : 3.9266 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 | | 0.965972 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.198248 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.056067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.193814 Printed all double excitations greater than 0.049359 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.7529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.9972 % Double Excitation Contribution : 69.0028 % ||T1||/||T2|| : 0.6702 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 | | 0.162802 | | 1 6 | 2 1 | 15 | | 0.406833 | | 5 2 | 1 1 | 5 | | -0.145963 | | 5 2 | 2 1 | 6 | | 0.308241 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.827139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.111350 Printed all double excitations greater than 0.166136 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.8787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8735 % Double Excitation Contribution : 14.1265 % ||T1||/||T2|| : 2.4655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 2 1 | 6 | | 0.912118 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.232633 | | 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.187419 | | 1 1 5 2 | 3 1 1 1 | 19 5 | 119 | -0.125038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.185336 Printed all double excitations greater than 0.075170 ******************************************************************************* -------------------------- 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. 6 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2188348383 5.9547988628 2 1.4374771836 39.1157439351 3 1.4975954426 40.7516449800 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.870975363868041 @@ 6 2 -197.652333018571710 @@ 6 3 -197.592214759527451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5991 % Double Excitation Contribution (+/-): 0.2387 % / 1.1623 % ||T1||/||T2|| : 8.3893 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 | | 0.988654 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.080777 | | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.028062 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.024177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198594 Printed all double excitations greater than 0.023672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.1157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.7135 % Double Excitation Contribution (+/-): 0.1158 % / 31.1707 % ||T1||/||T2|| : 1.4820 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 | | 0.317345 | | 1 6 | 2 1 | 15 | | 0.567925 | | 5 2 | 2 1 | 6 | | 0.493920 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.555141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.165787 Printed all double excitations greater than 0.111869 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.7516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6032 % Double Excitation Contribution (+/-): 0.2935 % / 5.1032 % ||T1||/||T2|| : 4.1868 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 | | 0.606507 | | 5 2 | 2 1 | 6 | | 0.712435 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.211597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.194528 Printed all double excitations greater than 0.046462 ******************************************************************************* -------------------------- 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. 7 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2534163327 6.8958091936 2 1.4608926389 39.7529108867 3 1.5390140207 41.8787018225 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.836393869461517 @@ 7 2 -197.628917563238531 @@ 7 3 -197.550796181413034 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9093 % Double Excitation Contribution : 6.0907 % ||T1||/||T2|| : 3.9266 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 | | 0.965972 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.198248 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.056067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.193814 Printed all double excitations greater than 0.049359 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.7529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.9972 % Double Excitation Contribution : 69.0028 % ||T1||/||T2|| : 0.6702 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 | | 0.162802 | | 1 7 | 2 1 | 16 | | 0.406833 | | 5 3 | 1 1 | 6 | | -0.145963 | | 5 3 | 2 1 | 7 | | 0.308241 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.827139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.111350 Printed all double excitations greater than 0.166136 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.8787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8735 % Double Excitation Contribution : 14.1265 % ||T1||/||T2|| : 2.4655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 2 1 | 7 | | 0.912118 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 20 5 | 120 | -0.125038 | | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.232633 | | 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.187419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.185336 Printed all double excitations greater than 0.075170 ******************************************************************************* -------------------------- 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. 7 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2188348383 5.9547988628 2 1.4374771836 39.1157439351 3 1.4975954426 40.7516449800 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.870975363868070 @@ 7 2 -197.652333018571710 @@ 7 3 -197.592214759527451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5991 % Double Excitation Contribution (+/-): 0.2387 % / 1.1623 % ||T1||/||T2|| : 8.3893 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 | | 0.988654 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.080777 | | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.028062 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.024177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198594 Printed all double excitations greater than 0.023672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.1157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.7135 % Double Excitation Contribution (+/-): 0.1158 % / 31.1707 % ||T1||/||T2|| : 1.4820 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 | | 0.317345 | | 1 7 | 2 1 | 16 | | 0.567925 | | 5 3 | 2 1 | 7 | | 0.493920 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.555141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.165787 Printed all double excitations greater than 0.111869 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.7516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6032 % Double Excitation Contribution (+/-): 0.2935 % / 5.1032 % ||T1||/||T2|| : 4.1868 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 | | 0.606507 | | 5 3 | 2 1 | 7 | | 0.712435 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.211597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.194528 Printed all double excitations greater than 0.046462 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.376 Start vector guessed from diagonal ... selected element no.755 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3789810990 37.5239845043 2 1.3859108583 37.7125528455 3 1.5599807431 42.4492353619 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.710829103099172 @@ 8 2 -197.703899343856250 @@ 8 3 -197.529829458993987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.5240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0242 % Double Excitation Contribution : 4.9758 % ||T1||/||T2|| : 4.3700 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 | | -0.688091 | | 3 6 | 1 1 | 8 | | 0.688171 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.068272 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.103393 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.103381 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.068280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.194961 Printed all double excitations greater than 0.044613 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.7126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6766 % Double Excitation Contribution : 5.3234 % ||T1||/||T2|| : 4.2172 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 | | 0.687499 | | 3 6 | 1 1 | 8 | | 0.687619 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.070707 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.105468 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.105452 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.070717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.194604 Printed all double excitations greater than 0.046145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.4492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0499 % Double Excitation Contribution : 98.9501 % ||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 | | -0.039261 | | 3 6 | 1 1 | 8 | | -0.039280 | | 6 3 | 1 1 | 5 | | 0.060372 | | 7 2 | 1 1 | 3 | | 0.060343 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.702796 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.703106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.020493 Printed all double excitations greater than 0.198947 ******************************************************************************* -------------------------- 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 1.3425678165 36.5331286814 2 1.3793597572 37.5342883166 3 1.5594033321 42.4335232091 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.747242385689418 @@ 8 2 -197.710450444952045 @@ 8 3 -197.530406870003333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.5331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3256 % Double Excitation Contribution (+/-): 0.6751 % / 0.9994 % ||T1||/||T2|| : 7.6631 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 | | 0.693432 | | 3 6 | 1 1 | 8 | | 0.693411 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.027908 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.028999 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.047310 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.047313 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.027905 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.028997 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.043480 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.043482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198319 Printed all double excitations greater than 0.025880 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.5343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8335 % Double Excitation Contribution (+/-): 0.8604 % / 1.3061 % ||T1||/||T2|| : 6.7199 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 | | -0.698131 | | 3 6 | 1 1 | 8 | | 0.698164 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.032992 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.034539 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.052383 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | -0.052384 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.032993 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.034539 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.048295 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | 0.048295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.197822 Printed all double excitations greater than 0.029438 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.4335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.7156 % Double Excitation Contribution (+/-): 0.0361 % / 94.2483 % ||T1||/||T2|| : 0.2462 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 | | -0.162824 | | 7 2 | 1 1 | 3 | | -0.162839 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.686313 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.686244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.047814 Printed all double excitations greater than 0.194200 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 : -199.0898102021405407 Iter. 1: Coupled cluster CCSD energy : -199.0803258422672570 Iter. 2: Coupled cluster CCSD energy : -199.0891788720036573 Iter. 3: Coupled cluster CCSD energy : -199.0916869714115762 Iter. 4: Coupled cluster CCSD energy : -199.0920473991588437 Iter. 5: Coupled cluster CCSD energy : -199.0921147151972264 Iter. 6: Coupled cluster CCSD energy : -199.0920666765788098 Iter. 7: Coupled cluster CCSD energy : -199.0920751586298252 Iter. 8: Coupled cluster CCSD energy : -199.0920709757953091 Iter. 9: Coupled cluster CCSD energy : -199.0920703940902285 Iter. 10: Coupled cluster CCSD energy : -199.0920702750084104 Iter. 11: Coupled cluster CCSD energy : -199.0920701762077556 Iter. 12: Coupled cluster CCSD energy : -199.0920701768953620 CCSD energy converged to within 0.10D-07 is -199.092070176895 Final 2-norm of the CC vector function: 9.07593068D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6767791646 Total RSTAR energy: -199.0898102021 Total CCSD energy: -199.0920701769 +--------------------------------------------+ ! 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 0.3875410572 10.5455286034 2 0.3931242889 10.6974560681 3 0.8130303667 22.1236816831 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.704529119740442 @@ 1 2 -198.698945887975100 @@ 1 3 -198.279039810178858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0605 % Double Excitation Contribution : 99.9395 % ||T1||/||T2|| : 0.0246 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 | | -0.008022 | | 3 3 | 1 1 | 13 | | 0.008022 | | 6 6 | 1 1 | 21 | | 0.013972 | | 6 6 | 2 1 | 22 | | 0.005836 | | 7 7 | 1 1 | 23 | | -0.013972 | | 7 7 | 2 1 | 24 | | -0.005836 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.597151 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.597151 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.362738 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.362738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.004919 Printed all double excitations greater than 0.199940 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2166 % Double Excitation Contribution : 99.7834 % ||T1||/||T2|| : 0.0466 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 | | -0.038896 | | 6 6 | 1 1 | 21 | | 0.014032 | | 7 7 | 1 1 | 23 | | 0.014032 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.588688 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.588688 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.374499 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.374499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.009307 Printed all double excitations greater than 0.199783 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.8170 % Double Excitation Contribution : 62.1830 % ||T1||/||T2|| : 0.7798 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 | | 0.601494 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.694710 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.191411 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.191411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.122991 Printed all double excitations greater than 0.157712 -------------------------- 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 0.8815951549 23.9894244769 2 1.3579590307 36.9519449258 3 1.4380976838 39.1326286040 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.210475022022194 @@ 1 2 -197.734111146195829 @@ 1 3 -197.653972493144778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.9894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3054 % Double Excitation Contribution (+/-): 0.1385 % / 1.5561 % ||T1||/||T2|| : 7.6165 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 | | 0.983858 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.084478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198298 Printed all double excitations greater than 0.026035 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.9519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1610 % Double Excitation Contribution (+/-): 0.1159 % / 0.7230 % ||T1||/||T2|| : 10.8715 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 | | 0.579674 | | 3 3 | 1 1 | 13 | | 0.579674 | | 6 6 | 1 1 | 21 | | 0.379236 | | 7 7 | 1 1 | 23 | | 0.379236 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.033113 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.033113 | | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.020963 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.032856 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.032856 | | 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.020207 | | 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.020207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199159 Printed all double excitations greater than 0.018319 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.1326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9516 % Double Excitation Contribution (+/-): 0.1362 % / 0.9122 % ||T1||/||T2|| : 9.7152 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 | | 0.619564 | | 3 3 | 1 1 | 13 | | -0.619564 | | 6 6 | 1 1 | 21 | | 0.332804 | | 7 7 | 1 1 | 23 | | -0.332804 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | -0.020820 | | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.036096 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.020820 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.036096 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.039841 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.039841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.198949 Printed all double excitations greater than 0.020478 ******************************************************************************* -------------------------- 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 0.1399112252 3.8071781046 2 0.8313976926 22.6234820438 3 1.2790147247 34.8037610850 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.952158951681042 @@ 2 2 -198.260672484325312 @@ 2 3 -197.813055452158125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5222 % Double Excitation Contribution : 8.4778 % ||T1||/||T2|| : 3.2856 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 | | 0.953330 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.257069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.191334 Printed all double excitations greater than 0.058233 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.4386 % Double Excitation Contribution : 92.5614 % ||T1||/||T2|| : 0.2835 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 | | 0.087528 | | 5 6 | 1 1 | 13 | | -0.250431 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.924353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.054547 Printed all double excitations greater than 0.192418 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.8038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1557 % Double Excitation Contribution : 98.8443 % ||T1||/||T2|| : 0.1081 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 | | 0.072081 | | 5 6 | 1 1 | 13 | | -0.048722 | | 5 6 | 2 1 | 14 | | -0.030447 | | 5 6 | 3 1 | 15 | | -0.045907 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.808113 | | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.538377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.021501 Printed all double excitations greater than 0.198841 ******************************************************************************* -------------------------- 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 0.0973609810 2.6493270605 2 0.7691561140 20.9298025351 3 1.2152334269 33.0681836829 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.994709195915959 @@ 2 2 -198.322914062911281 @@ 2 3 -197.876836750041377 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2770 % Double Excitation Contribution (+/-): 0.1378 % / 1.5852 % ||T1||/||T2|| : 7.5523 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 | | 0.986614 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.028599 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.102848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198269 Printed all double excitations greater than 0.026253 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.3400 % Double Excitation Contribution (+/-): 1.5552 % / 82.1048 % ||T1||/||T2|| : 0.4419 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 | | -0.171306 | | 5 6 | 1 1 | 13 | | 0.350057 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.877155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.080846 Printed all double excitations greater than 0.182932 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0244 % Double Excitation Contribution (+/-): 0.5929 % / 96.3827 % ||T1||/||T2|| : 0.1766 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 | | -0.101105 | | 5 6 | 1 1 | 13 | | 0.086140 | | 5 6 | 2 1 | 14 | | 0.041935 | | 5 6 | 3 1 | 15 | | 0.089261 | | 5 6 | 5 1 | 17 | | -0.040348 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.882936 | | 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | -0.386483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.034782 Printed all double excitations greater than 0.196952 ******************************************************************************* -------------------------- 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 0.1399112252 3.8071781046 2 0.8313976926 22.6234820438 3 1.2790147247 34.8037610850 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.952158951681042 @@ 3 2 -198.260672484325312 @@ 3 3 -197.813055452158153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5222 % Double Excitation Contribution : 8.4778 % ||T1||/||T2|| : 3.2856 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 | | 0.953330 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.257069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.191334 Printed all double excitations greater than 0.058233 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.4386 % Double Excitation Contribution : 92.5614 % ||T1||/||T2|| : 0.2835 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 | | 0.087528 | | 5 7 | 1 1 | 14 | | -0.250431 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.924353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.054547 Printed all double excitations greater than 0.192418 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.8038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1557 % Double Excitation Contribution : 98.8443 % ||T1||/||T2|| : 0.1081 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 | | 0.072081 | | 5 7 | 1 1 | 14 | | -0.048722 | | 5 7 | 2 1 | 15 | | -0.030447 | | 5 7 | 3 1 | 16 | | -0.045907 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.808113 | | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.538377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.021501 Printed all double excitations greater than 0.198841 ******************************************************************************* -------------------------- 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 0.0973609810 2.6493270605 2 0.7691561140 20.9298025351 3 1.2152334269 33.0681836829 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.994709195915959 @@ 3 2 -198.322914062911281 @@ 3 3 -197.876836750041377 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2770 % Double Excitation Contribution (+/-): 0.1378 % / 1.5852 % ||T1||/||T2|| : 7.5523 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 | | 0.986614 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.102848 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.028599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198269 Printed all double excitations greater than 0.026253 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.3400 % Double Excitation Contribution (+/-): 1.5552 % / 82.1048 % ||T1||/||T2|| : 0.4419 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 | | -0.171306 | | 5 7 | 1 1 | 14 | | 0.350057 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.877155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.080846 Printed all double excitations greater than 0.182932 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0244 % Double Excitation Contribution (+/-): 0.5929 % / 96.3827 % ||T1||/||T2|| : 0.1766 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 | | -0.101105 | | 5 7 | 1 1 | 14 | | 0.086140 | | 5 7 | 2 1 | 15 | | 0.041935 | | 5 7 | 3 1 | 16 | | 0.089261 | | 5 7 | 5 1 | 18 | | -0.040348 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.882936 | | 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | -0.386483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.034782 Printed all double excitations greater than 0.196952 ******************************************************************************* -------------------------- 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 0.3875407278 10.5455196422 2 0.9075011937 24.6943636516 3 1.4938340290 40.6492917095 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.704529449058782 @@ 4 2 -198.184568983240098 @@ 4 3 -197.598236147879959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0306 % Double Excitation Contribution : 99.9694 % ||T1||/||T2|| : 0.0175 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 | | -0.005703 | | 3 2 | 1 1 | 3 | | -0.005703 | | 6 7 | 1 1 | 10 | | 0.009933 | | 6 7 | 2 1 | 11 | | 0.004149 | | 7 6 | 1 1 | 8 | | 0.009933 | | 7 6 | 2 1 | 9 | | 0.004149 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.849126 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.515798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.003497 Printed all double excitations greater than 0.199969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1467 % Double Excitation Contribution : 99.8533 % ||T1||/||T2|| : 0.0383 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 | | 0.022028 | | 3 2 | 1 1 | 3 | | 0.022028 | | 6 7 | 1 1 | 10 | | 0.014471 | | 7 6 | 1 1 | 8 | | 0.014471 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.499553 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.835203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.007660 Printed all double excitations greater than 0.199853 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.6493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1996 % Double Excitation Contribution : 3.8004 % ||T1||/||T2|| : 5.0312 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 | | -0.648693 | | 3 2 | 1 1 | 3 | | 0.648693 | | 6 7 | 1 1 | 10 | | -0.245334 | | 7 6 | 1 1 | 8 | | 0.245334 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.048276 | | 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.048276 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.099631 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.099631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.196163 Printed all double excitations greater than 0.038989 ******************************************************************************* -------------------------- 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 0.3780439160 10.2870982457 2 0.8254341002 22.4612044399 3 1.4380976844 39.1326286225 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.714026260923589 @@ 4 2 -198.266636076718640 @@ 4 3 -197.653972492465954 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1205 % Double Excitation Contribution (+/-): 0.0402 % / 99.8393 % ||T1||/||T2|| : 0.0347 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 | | 0.009601 | | 3 2 | 1 1 | 3 | | -0.009601 | | 6 7 | 1 1 | 10 | | -0.020541 | | 6 7 | 2 1 | 11 | | -0.008600 | | 7 6 | 1 1 | 8 | | 0.020541 | | 7 6 | 2 1 | 9 | | 0.008600 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.872115 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.473558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.006943 Printed all double excitations greater than 0.199879 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5034 % Double Excitation Contribution (+/-): 0.0670 % / 99.4295 % ||T1||/||T2|| : 0.0711 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 | | -0.041418 | | 3 2 | 1 1 | 3 | | 0.041418 | | 6 7 | 1 1 | 10 | | -0.025521 | | 7 6 | 1 1 | 8 | | 0.025521 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.456017 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.857919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.014190 Printed all double excitations greater than 0.199496 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.1326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9516 % Double Excitation Contribution (+/-): 0.1362 % / 0.9122 % ||T1||/||T2|| : 9.7152 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 | | 0.619564 | | 3 2 | 1 1 | 3 | | 0.619564 | | 6 7 | 1 1 | 10 | | 0.332804 | | 7 6 | 1 1 | 8 | | 0.332804 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.020820 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.036096 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.020820 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.036096 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.039841 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.039841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.198949 Printed all double excitations greater than 0.020478 ******************************************************************************* -------------------------- 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 0.5635623468 15.3353115448 2 0.8763291951 23.8461304233 3 0.9075904831 24.6967933418 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.528507830105696 @@ 5 2 -198.215740981758756 @@ 5 3 -198.184479693761972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4430 % Double Excitation Contribution : 5.5570 % ||T1||/||T2|| : 4.1226 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 | | 0.941770 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.077778 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.138810 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.081789 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.081789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.194364 Printed all double excitations greater than 0.047146 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1545 % Double Excitation Contribution : 99.8455 % ||T1||/||T2|| : 0.0393 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 | | 0.022737 | | 3 7 | 1 1 | 24 | | -0.022737 | | 6 2 | 1 1 | 13 | | 0.014727 | | 7 3 | 1 1 | 15 | | -0.014727 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.687403 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.687403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.007861 Printed all double excitations greater than 0.199845 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.6305 % Double Excitation Contribution : 92.3695 % ||T1||/||T2|| : 0.2874 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 | | -0.266921 | | 5 1 | 1 2 | 7 | | -0.056566 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.648348 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.648348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.055247 Printed all double excitations greater than 0.192218 ******************************************************************************* -------------------------- 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 0.1995473655 5.4299600308 2 0.4178188487 11.3694292222 3 1.0642379186 28.9593868948 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.892522811392666 @@ 5 2 -198.674251328192582 @@ 5 3 -198.027832258260162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5725 % Double Excitation Contribution (+/-): 0.0907 % / 0.3369 % ||T1||/||T2|| : 15.2610 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 | | 0.992215 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.013194 | | 5 1 1 1 | 1 4 2 2 | 7 9 | (-) 207 | 0.013221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199572 Printed all double excitations greater than 0.013077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3330 % Double Excitation Contribution (+/-): 0.0390 % / 99.6280 % ||T1||/||T2|| : 0.0578 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 | | 0.019288 | | 3 7 | 1 1 | 24 | | 0.019288 | | 5 1 | 1 1 | 1 | | 0.020996 | | 5 1 | 1 2 | 7 | | 0.039503 | | 6 2 | 1 1 | 13 | | -0.013936 | | 7 3 | 1 1 | 15 | | -0.013936 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.702008 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.702008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.011542 Printed all double excitations greater than 0.199667 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3346 % Double Excitation Contribution (+/-): 0.1140 % / 2.5515 % ||T1||/||T2|| : 6.0430 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 | | -0.973635 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.129677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.197317 Printed all double excitations greater than 0.032652 ******************************************************************************* -------------------------- 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 0.2282695804 6.2115312557 2 0.7452503811 20.2792944531 3 1.2681105466 34.5070433052 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.863800596496219 @@ 6 2 -198.346819795781187 @@ 6 3 -197.823959630260958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5960 % Double Excitation Contribution : 15.4040 % ||T1||/||T2|| : 2.3435 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 | | 0.916831 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.365287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.183952 Printed all double excitations greater than 0.078496 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.0709 % Double Excitation Contribution : 84.9291 % ||T1||/||T2|| : 0.4213 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 | | 0.092571 | | 5 2 | 1 1 | 5 | | -0.371957 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.891468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.077642 Printed all double excitations greater than 0.184314 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.5070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3894 % Double Excitation Contribution : 98.6106 % ||T1||/||T2|| : 0.1187 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 | | 0.096699 | | 5 2 | 1 1 | 5 | | -0.046067 | | 5 2 | 3 1 | 7 | | -0.033120 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.677969 | | 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | 0.709479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.023575 Printed all double excitations greater than 0.198606 ******************************************************************************* -------------------------- 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 0.2077673234 5.6536364627 2 0.6651890749 18.1007154888 3 1.2906443704 35.1202198403 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.884302853518193 @@ 6 2 -198.426881102014676 @@ 6 3 -197.801425806536599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0924 % Double Excitation Contribution (+/-): 0.1137 % / 2.7939 % ||T1||/||T2|| : 5.7787 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 | | 0.981071 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.151462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.197071 Printed all double excitations greater than 0.034103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.1811 % Double Excitation Contribution (+/-): 1.1583 % / 68.6605 % ||T1||/||T2|| : 0.6575 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 | | 0.176377 | | 5 2 | 1 1 | 5 | | -0.511148 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.803190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.109875 Printed all double excitations greater than 0.167115 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.1202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.2721 % Double Excitation Contribution (+/-): 0.6545 % / 94.0733 % ||T1||/||T2|| : 0.2359 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 | | -0.055717 | | 1 6 | 2 1 | 15 | | 0.192882 | | 5 2 | 2 1 | 6 | | -0.053356 | | 5 2 | 3 1 | 7 | | -0.066124 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.631451 | | 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | -0.718634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.045922 Printed all double excitations greater than 0.194656 ******************************************************************************* -------------------------- 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 0.2282695804 6.2115312557 2 0.7452503811 20.2792944531 3 1.2681105466 34.5070433052 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.863800596496219 @@ 7 2 -198.346819795781187 @@ 7 3 -197.823959630260958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5960 % Double Excitation Contribution : 15.4040 % ||T1||/||T2|| : 2.3435 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 | | 0.916831 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.365287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.183952 Printed all double excitations greater than 0.078496 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.0709 % Double Excitation Contribution : 84.9291 % ||T1||/||T2|| : 0.4213 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 | | 0.092571 | | 5 3 | 1 1 | 6 | | -0.371957 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.891468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.077642 Printed all double excitations greater than 0.184314 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.5070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3894 % Double Excitation Contribution : 98.6106 % ||T1||/||T2|| : 0.1187 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 | | 0.096699 | | 5 3 | 1 1 | 6 | | -0.046067 | | 5 3 | 3 1 | 8 | | -0.033120 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.677969 | | 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | 0.709479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.023575 Printed all double excitations greater than 0.198606 ******************************************************************************* -------------------------- 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 0.2077673234 5.6536364627 2 0.6651890749 18.1007154888 3 1.2906443704 35.1202198403 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.884302853518193 @@ 7 2 -198.426881102014647 @@ 7 3 -197.801425806536571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0924 % Double Excitation Contribution (+/-): 0.1137 % / 2.7939 % ||T1||/||T2|| : 5.7787 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 | | 0.981071 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.151462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.197071 Printed all double excitations greater than 0.034103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.1811 % Double Excitation Contribution (+/-): 1.1583 % / 68.6605 % ||T1||/||T2|| : 0.6575 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 | | 0.176377 | | 5 3 | 1 1 | 6 | | -0.511148 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.803190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.109875 Printed all double excitations greater than 0.167115 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.1202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.2721 % Double Excitation Contribution (+/-): 0.6545 % / 94.0733 % ||T1||/||T2|| : 0.2359 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 | | -0.055717 | | 1 7 | 2 1 | 16 | | 0.192882 | | 5 3 | 2 1 | 7 | | -0.053356 | | 5 3 | 3 1 | 8 | | -0.066124 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.631451 | | 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | -0.718634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.045922 Printed all double excitations greater than 0.194656 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4134504414 11.2505588122 2 0.8763292032 23.8461306413 3 1.3958217129 37.9822409170 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.678619735515582 @@ 8 2 -198.215740973745085 @@ 8 3 -197.696248464044061 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0331 % Double Excitation Contribution : 99.9669 % ||T1||/||T2|| : 0.0182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.009676 | | 3 6 | 1 1 | 8 | | -0.009676 | | 6 3 | 1 1 | 5 | | -0.007078 | | 7 2 | 1 1 | 3 | | 0.007078 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.703273 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.703273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.003639 Printed all double excitations greater than 0.199967 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1545 % Double Excitation Contribution : 99.8455 % ||T1||/||T2|| : 0.0393 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 | | 0.022737 | | 3 6 | 1 1 | 8 | | 0.022737 | | 6 3 | 1 1 | 5 | | 0.014731 | | 7 2 | 1 1 | 3 | | 0.014731 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.687402 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.687402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.007861 Printed all double excitations greater than 0.199845 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.9822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2532 % Double Excitation Contribution : 3.7468 % ||T1||/||T2|| : 5.0685 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 | | -0.685314 | | 3 6 | 1 1 | 8 | | 0.685313 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.042906 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.091286 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.091286 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.042906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196217 Printed all double excitations greater than 0.038713 ******************************************************************************* -------------------------- 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 0.4159615753 11.3188902433 2 0.7875282608 21.4297340800 3 1.3528566937 36.8131032739 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.676108601550993 @@ 8 2 -198.304541916126993 @@ 8 3 -197.739213483172932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1313 % Double Excitation Contribution (+/-): 0.0390 % / 99.8297 % ||T1||/||T2|| : 0.0363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.019210 | | 3 6 | 1 1 | 8 | | 0.019210 | | 6 3 | 1 1 | 5 | | -0.014054 | | 7 2 | 1 1 | 3 | | -0.014054 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.702796 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.702796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.007246 Printed all double excitations greater than 0.199869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5141 % Double Excitation Contribution (+/-): 0.0687 % / 99.4172 % ||T1||/||T2|| : 0.0719 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 | | 0.040837 | | 3 6 | 1 1 | 8 | | -0.040837 | | 6 3 | 1 1 | 5 | | 0.027437 | | 7 2 | 1 1 | 3 | | -0.027437 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.685909 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.685909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.014340 Printed all double excitations greater than 0.199485 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.8131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8553 % Double Excitation Contribution (+/-): 0.2851 % / 0.8596 % ||T1||/||T2|| : 9.2929 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 | | 0.683548 | | 3 6 | 1 1 | 8 | | 0.683548 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.042476 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.042476 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.028675 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.028675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021398 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 : -199.0920701768953620 Iter. 1: Coupled cluster CC3 energy : -199.1022589005300176 Iter. 2: Coupled cluster CC3 energy : -199.1016164613550075 Iter. 3: Coupled cluster CC3 energy : -199.1027565480208921 Iter. 4: Coupled cluster CC3 energy : -199.1028692169160479 Iter. 5: Coupled cluster CC3 energy : -199.1028290658219646 Iter. 6: Coupled cluster CC3 energy : -199.1028481595496373 Iter. 7: Coupled cluster CC3 energy : -199.1028443786508433 Iter. 8: Coupled cluster CC3 energy : -199.1028452992579219 Iter. 9: Coupled cluster CC3 energy : -199.1028449867153540 Iter. 10: Coupled cluster CC3 energy : -199.1028448227702654 Iter. 11: Coupled cluster CC3 energy : -199.1028448258316814 CC3 energy converged to within 0.10D-07 is -199.102844825832 Final 2-norm of the CC vector function: 8.51806516D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6767791646 Total RSTAR energy: -199.0920701769 Total CC3 energy: -199.1028448258 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1541 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.813030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2759254992 7.5083147731 2 0.2853683820 7.7652686839 3 0.7095300509 19.3072948242 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.826919326593099 @@ 1 2 -198.817476443834579 @@ 1 3 -198.393314774908902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0474 % Double Excitation Contribution : 99.9526 % ||T1||/||T2|| : 0.0218 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 | | -0.006627 | | 3 3 | 1 1 | 13 | | 0.006627 | | 6 6 | 1 1 | 21 | | 0.012325 | | 6 6 | 2 1 | 22 | | 0.005854 | | 7 7 | 1 1 | 23 | | -0.012325 | | 7 7 | 2 1 | 24 | | -0.005854 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.616165 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.616165 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.329882 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.329882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.004352 Printed all double excitations greater than 0.199953 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1682 % Double Excitation Contribution : 99.8318 % ||T1||/||T2|| : 0.0410 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 | | -0.034078 | | 6 6 | 1 1 | 21 | | 0.012402 | | 7 7 | 1 1 | 23 | | 0.012402 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.600468 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.600468 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.355402 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.355402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.008202 Printed all double excitations greater than 0.199832 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.2661 % Double Excitation Contribution : 81.7339 % ||T1||/||T2|| : 0.4727 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 | | 0.414282 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.199515 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.199515 | | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.626105 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.384327 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.384327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.085478 Printed all double excitations greater than 0.180814 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= 0.709530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278277 7.572310 2 0.287571 7.825216 3 0.712813 19.396621 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= 0.712813 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278205 7.570352 2 0.287503 7.823359 3 0.712716 19.393998 Converged root to diff. 0.000096 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.390128483529963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0477 % Double Excitation Contribution : 99.9523 % ||T1||/||T2|| : 0.0218 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 | | -0.006664 | | 3 3 | 1 1 | 13 | | 0.006664 | | 6 6 | 1 1 | 21 | | 0.012365 | | 6 6 | 2 1 | 22 | | 0.005847 | | 7 7 | 1 1 | 23 | | -0.012365 | | 7 7 | 2 1 | 24 | | -0.005847 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.615359 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.615359 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.331356 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.331356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.004366 Printed all double excitations greater than 0.199952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1683 % Double Excitation Contribution : 99.8317 % ||T1||/||T2|| : 0.0411 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 | | -0.034061 | | 6 6 | 1 1 | 21 | | 0.012439 | | 7 7 | 1 1 | 23 | | 0.012439 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.599937 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.599937 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.356304 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.356304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.008206 Printed all double excitations greater than 0.199832 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.7509 % Double Excitation Contribution : 81.2491 % ||T1||/||T2|| : 0.4804 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 | | 0.419768 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.195938 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.195938 | | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.632973 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.377282 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.377282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.086605 Printed all double excitations greater than 0.180277 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= 0.287503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286859 7.805838 2 0.295660 8.045320 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= 0.295660 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286706 7.801667 2 0.295515 8.041378 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= 0.295515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286709 7.801740 2 0.295518 8.041447 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 -198.807327083535313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0487 % Double Excitation Contribution : 99.9513 % ||T1||/||T2|| : 0.0221 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 | | -0.006803 | | 3 3 | 1 1 | 13 | | 0.006803 | | 6 6 | 1 1 | 21 | | 0.012507 | | 6 6 | 2 1 | 22 | | 0.005825 | | 7 7 | 1 1 | 23 | | -0.012507 | | 7 7 | 2 1 | 24 | | -0.005825 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.612685 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.612685 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.336195 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.336195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.004415 Printed all double excitations greater than 0.199951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1693 % Double Excitation Contribution : 99.8307 % ||T1||/||T2|| : 0.0412 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 | | -0.034054 | | 6 6 | 1 1 | 21 | | 0.012564 | | 7 7 | 1 1 | 23 | | 0.012564 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.598129 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.598129 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.359351 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.359351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.008228 Printed all double excitations greater than 0.199831 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.286709 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286874 7.806237 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.286874 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286871 7.806154 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.815973935831892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0487 % Double Excitation Contribution : 99.9513 % ||T1||/||T2|| : 0.0221 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 | | -0.006802 | | 3 3 | 1 1 | 13 | | 0.006802 | | 6 6 | 1 1 | 21 | | 0.012508 | | 6 6 | 2 1 | 22 | | 0.005826 | | 7 7 | 1 1 | 23 | | -0.012508 | | 7 7 | 2 1 | 24 | | -0.005826 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.612670 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.612670 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.336218 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.336218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.004415 Printed all double excitations greater than 0.199951 -------------------------- 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= 1.438098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8801839321 23.9510231516 2 1.3522282839 36.7960033726 3 1.4312001589 38.9449374063 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.222660893738862 @@ 1 2 -197.750616541937660 @@ 1 3 -197.671644666889222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.9510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9358 % Double Excitation Contribution (+/-): 0.1412 % / 1.9230 % ||T1||/||T2|| : 6.8881 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 | | 0.982031 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.099373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.197925 Printed all double excitations greater than 0.028734 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.7960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5758 % Double Excitation Contribution (+/-): 0.1559 % / 1.2683 % ||T1||/||T2|| : 8.3197 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 | | 0.578831 | | 3 3 | 1 1 | 13 | | 0.578831 | | 6 6 | 1 1 | 21 | | 0.377801 | | 7 7 | 1 1 | 23 | | 0.377801 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.047703 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.047703 | | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.039367 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.040613 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.040613 | | 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.026851 | | 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.026851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198571 Printed all double excitations greater than 0.023868 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.9449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2915 % Double Excitation Contribution (+/-): 0.2092 % / 1.4994 % ||T1||/||T2|| : 7.5848 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 | | 0.618657 | | 3 3 | 1 1 | 13 | | -0.618657 | | 6 6 | 1 1 | 21 | | 0.329516 | | 7 7 | 1 1 | 23 | | -0.329516 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | -0.027223 | | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.051873 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.027223 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.051873 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.052090 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.052090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.198284 Printed all double excitations greater than 0.026142 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= 1.431200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.880187 23.951102 2 1.352233 36.796119 3 1.431200 38.944931 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.671644888738854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.9511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9358 % Double Excitation Contribution (+/-): 0.1412 % / 1.9230 % ||T1||/||T2|| : 6.8881 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 | | 0.982031 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.099372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.197925 Printed all double excitations greater than 0.028734 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.7961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5758 % Double Excitation Contribution (+/-): 0.1559 % / 1.2683 % ||T1||/||T2|| : 8.3197 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 | | 0.578832 | | 3 3 | 1 1 | 13 | | 0.578832 | | 6 6 | 1 1 | 21 | | 0.377801 | | 7 7 | 1 1 | 23 | | 0.377801 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.047703 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.047703 | | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.039367 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.040613 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.040613 | | 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.026851 | | 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.026851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198571 Printed all double excitations greater than 0.023868 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.9449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2915 % Double Excitation Contribution (+/-): 0.2092 % / 1.4994 % ||T1||/||T2|| : 7.5848 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 | | 0.618657 | | 3 3 | 1 1 | 13 | | -0.618657 | | 6 6 | 1 1 | 21 | | 0.329516 | | 7 7 | 1 1 | 23 | | -0.329516 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | -0.027223 | | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.051873 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.027223 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.051873 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.052090 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.052090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.198284 Printed all double excitations greater than 0.026142 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= 1.352233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.880348 23.955492 2 1.352374 36.799965 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= 1.352374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.880348 23.955490 2 1.352374 36.799963 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.750471046212169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.9555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9432 % Double Excitation Contribution (+/-): 0.1410 % / 1.9158 % ||T1||/||T2|| : 6.9006 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 | | 0.982066 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.099123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197932 Printed all double excitations greater than 0.028683 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.8000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5919 % Double Excitation Contribution (+/-): 0.1541 % / 1.2540 % ||T1||/||T2|| : 8.3676 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 | | 0.578873 | | 3 3 | 1 1 | 13 | | 0.578873 | | 6 6 | 1 1 | 21 | | 0.377821 | | 7 7 | 1 1 | 23 | | 0.377821 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.047431 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.047431 | | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.038887 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.040385 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.040385 | | 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.026741 | | 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.026741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198587 Printed all double excitations greater than 0.023733 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.880348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.881174 23.977964 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.881174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.881174 23.977956 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 -198.221671143956854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.9780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9808 % Double Excitation Contribution (+/-): 0.1406 % / 1.8786 % ||T1||/||T2|| : 6.9660 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 | | 0.982243 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.097740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197971 Printed all double excitations greater than 0.028420 ******************************************************************************* -------------------------- 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= 1.279015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1343172362 3.6549579195 2 0.7083713602 19.2757652471 3 1.1537850709 31.3960888603 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.968527589659999 @@ 2 2 -198.394473465582962 @@ 2 3 -197.949059754921308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2515 % Double Excitation Contribution : 11.7485 % ||T1||/||T2|| : 2.7408 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 | | 0.936091 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.312487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.187885 Printed all double excitations greater than 0.068552 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.7782 % Double Excitation Contribution : 91.2218 % ||T1||/||T2|| : 0.3102 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 | | 0.078133 | | 5 6 | 1 1 | 13 | | -0.282319 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.923270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.059256 Printed all double excitations greater than 0.191020 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.3961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8479 % Double Excitation Contribution : 99.1521 % ||T1||/||T2|| : 0.0925 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 | | 0.057567 | | 5 6 | 1 1 | 13 | | -0.048445 | | 5 6 | 2 1 | 14 | | -0.025894 | | 5 6 | 3 1 | 15 | | -0.038582 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.828962 | | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.512959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.018417 Printed all double excitations greater than 0.199150 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= 1.153785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134641 3.663759 2 0.712349 19.383990 3 1.156974 31.482871 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= 1.156974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134633 3.663556 2 0.712251 19.381330 3 1.156895 31.480723 Converged root to diff. 0.000079 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.945949498226554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3664 % Double Excitation Contribution : 11.6336 % ||T1||/||T2|| : 2.7560 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 | | 0.936704 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.310723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.188007 Printed all double excitations greater than 0.068216 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.7640 % Double Excitation Contribution : 91.2360 % ||T1||/||T2|| : 0.3099 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 | | 0.078408 | | 5 6 | 1 1 | 13 | | -0.281877 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.922958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.059208 Printed all double excitations greater than 0.191035 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.4807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8551 % Double Excitation Contribution : 99.1449 % ||T1||/||T2|| : 0.0929 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 | | 0.057989 | | 5 6 | 1 1 | 13 | | -0.048742 | | 5 6 | 2 1 | 14 | | -0.025483 | | 5 6 | 3 1 | 15 | | -0.038712 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.827985 | | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.514153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.018494 Printed all double excitations greater than 0.199143 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.712251 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135691 3.692336 2 0.724312 19.709520 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.724312 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135663 3.691578 2 0.724022 19.701649 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.724022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135664 3.691595 2 0.724029 19.701844 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.378815364639962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7083 % Double Excitation Contribution : 11.2917 % ||T1||/||T2|| : 2.8029 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 | | 0.938527 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.305408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.188370 Printed all double excitations greater than 0.067206 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.7043 % Double Excitation Contribution : 91.2957 % ||T1||/||T2|| : 0.3088 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 | | 0.079272 | | 5 6 | 1 1 | 13 | | -0.280222 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.922182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.059006 Printed all double excitations greater than 0.191098 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135664 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136867 3.724337 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136867 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136865 3.724280 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.965980053421930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0590 % Double Excitation Contribution : 10.9410 % ||T1||/||T2|| : 2.8531 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 | | 0.940393 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.299865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.188742 Printed all double excitations greater than 0.066154 ******************************************************************************* -------------------------- 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= 1.215233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0955225970 2.5993020890 2 0.6433063864 17.5052572457 3 1.0811166952 29.4186817693 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.007322228783408 @@ 2 2 -198.459538439408163 @@ 2 3 -198.021728130615202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6875 % Double Excitation Contribution (+/-): 0.1377 % / 2.1749 % ||T1||/||T2|| : 6.4995 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 | | 0.983612 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.126550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.197674 Printed all double excitations greater than 0.030414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.8368 % Double Excitation Contribution (+/-): 1.4315 % / 80.7317 % ||T1||/||T2|| : 0.4659 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 | | -0.148943 | | 5 6 | 1 1 | 13 | | 0.388606 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.877084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.084467 Printed all double excitations greater than 0.181288 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.4187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2956 % Double Excitation Contribution (+/-): 0.4994 % / 97.2051 % ||T1||/||T2|| : 0.1533 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 | | -0.071234 | | 5 6 | 1 1 | 13 | | 0.085507 | | 5 6 | 2 1 | 14 | | 0.049205 | | 5 6 | 3 1 | 15 | | 0.076031 | | 5 6 | 5 1 | 17 | | -0.036904 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.920891 | | 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | -0.308140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.030302 Printed all double excitations greater than 0.197691 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= 1.081117 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.095763 2.605855 2 0.647613 17.622442 3 1.085088 29.526736 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= 1.085088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.095757 2.605689 2 0.647489 17.619074 3 1.084972 29.523599 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= 1.084972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.095757 2.605691 2 0.647493 17.619168 3 1.084976 29.523688 Converged root to diff. -0.000003 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.017869238272766 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7102 % Double Excitation Contribution (+/-): 0.1376 % / 2.1522 % ||T1||/||T2|| : 6.5324 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 | | 0.983730 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.125732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.197697 Printed all double excitations greater than 0.030264 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.8684 % Double Excitation Contribution (+/-): 1.4377 % / 80.6939 % ||T1||/||T2|| : 0.4664 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 | | -0.149679 | | 5 6 | 1 1 | 13 | | 0.388463 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.876471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.084542 Printed all double excitations greater than 0.181253 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3132 % Double Excitation Contribution (+/-): 0.5040 % / 97.1828 % ||T1||/||T2|| : 0.1539 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 | | -0.072402 | | 5 6 | 1 1 | 13 | | 0.085990 | | 5 6 | 2 1 | 14 | | 0.047997 | | 5 6 | 3 1 | 15 | | 0.076294 | | 5 6 | 5 1 | 17 | | -0.036962 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.919248 | | 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | -0.312061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.030419 Printed all double excitations greater than 0.197673 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.647493 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096488 2.625569 2 0.659520 17.946445 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.659520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096472 2.625131 2 0.659224 17.938401 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.659224 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096472 2.625137 2 0.659231 17.938592 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.443613666834125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7724 % Double Excitation Contribution (+/-): 0.1373 % / 2.0903 % ||T1||/||T2|| : 6.6250 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 | | 0.984052 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.029861 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.123468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.197760 Printed all double excitations greater than 0.029850 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.9115 % Double Excitation Contribution (+/-): 1.4543 % / 80.6342 % ||T1||/||T2|| : 0.4671 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 | | -0.151776 | | 5 6 | 1 1 | 13 | | 0.387454 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.875069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.084644 Printed all double excitations greater than 0.181205 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.096472 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.097296 2.647555 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.097296 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.097296 2.647554 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 -199.005549005608259 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8344 % Double Excitation Contribution (+/-): 0.1371 % / 2.0285 % ||T1||/||T2|| : 6.7214 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 | | 0.984375 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.029683 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.121166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.197823 Printed all double excitations greater than 0.029432 ******************************************************************************* -------------------------- 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= 1.279015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1343172362 3.6549579195 2 0.7083713602 19.2757652471 3 1.1537850709 31.3960888603 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.968527589659999 @@ 3 2 -198.394473465582962 @@ 3 3 -197.949059754921308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2515 % Double Excitation Contribution : 11.7485 % ||T1||/||T2|| : 2.7408 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 | | 0.936091 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.312487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.187885 Printed all double excitations greater than 0.068552 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.7782 % Double Excitation Contribution : 91.2218 % ||T1||/||T2|| : 0.3102 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 | | 0.078133 | | 5 7 | 1 1 | 14 | | -0.282319 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.923270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.059256 Printed all double excitations greater than 0.191020 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.3961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8479 % Double Excitation Contribution : 99.1521 % ||T1||/||T2|| : 0.0925 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 | | 0.057567 | | 5 7 | 1 1 | 14 | | -0.048445 | | 5 7 | 2 1 | 15 | | -0.025894 | | 5 7 | 3 1 | 16 | | -0.038582 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.828962 | | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.512959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.018417 Printed all double excitations greater than 0.199150 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= 1.153785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134641 3.663759 2 0.712349 19.383990 3 1.156974 31.482871 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= 1.156974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134633 3.663556 2 0.712251 19.381330 3 1.156895 31.480723 Converged root to diff. 0.000079 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.945949498226554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3664 % Double Excitation Contribution : 11.6336 % ||T1||/||T2|| : 2.7560 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 | | 0.936704 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.310723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.188007 Printed all double excitations greater than 0.068216 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.7640 % Double Excitation Contribution : 91.2360 % ||T1||/||T2|| : 0.3099 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 | | 0.078408 | | 5 7 | 1 1 | 14 | | -0.281877 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.922958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.059208 Printed all double excitations greater than 0.191035 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.4807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8551 % Double Excitation Contribution : 99.1449 % ||T1||/||T2|| : 0.0929 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 | | 0.057989 | | 5 7 | 1 1 | 14 | | -0.048742 | | 5 7 | 2 1 | 15 | | -0.025483 | | 5 7 | 3 1 | 16 | | -0.038712 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.827985 | | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.514153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.018494 Printed all double excitations greater than 0.199143 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.712251 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135691 3.692336 2 0.724312 19.709520 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.724312 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135663 3.691578 2 0.724022 19.701649 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.724022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135664 3.691595 2 0.724029 19.701844 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.378815364639962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7083 % Double Excitation Contribution : 11.2917 % ||T1||/||T2|| : 2.8029 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 | | 0.938527 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.305408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.188370 Printed all double excitations greater than 0.067206 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.7043 % Double Excitation Contribution : 91.2957 % ||T1||/||T2|| : 0.3088 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 | | 0.079272 | | 5 7 | 1 1 | 14 | | -0.280222 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.922182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.059006 Printed all double excitations greater than 0.191098 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135664 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136867 3.724337 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136867 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136865 3.724280 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.965980053421930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0590 % Double Excitation Contribution : 10.9410 % ||T1||/||T2|| : 2.8531 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 | | 0.940393 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.299865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.188742 Printed all double excitations greater than 0.066154 ******************************************************************************* -------------------------- 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= 1.215233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0955225970 2.5993020890 2 0.6433063864 17.5052572457 3 1.0811166952 29.4186817693 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.007322228783408 @@ 3 2 -198.459538439408163 @@ 3 3 -198.021728130615202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6875 % Double Excitation Contribution (+/-): 0.1377 % / 2.1749 % ||T1||/||T2|| : 6.4995 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 | | 0.983612 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.126550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.197674 Printed all double excitations greater than 0.030414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.8368 % Double Excitation Contribution (+/-): 1.4315 % / 80.7317 % ||T1||/||T2|| : 0.4659 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 | | -0.148943 | | 5 7 | 1 1 | 14 | | 0.388606 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.877084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.084467 Printed all double excitations greater than 0.181288 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.4187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2956 % Double Excitation Contribution (+/-): 0.4994 % / 97.2051 % ||T1||/||T2|| : 0.1533 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 | | -0.071234 | | 5 7 | 1 1 | 14 | | 0.085507 | | 5 7 | 2 1 | 15 | | 0.049205 | | 5 7 | 3 1 | 16 | | 0.076031 | | 5 7 | 5 1 | 18 | | -0.036904 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.920891 | | 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | -0.308140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.030302 Printed all double excitations greater than 0.197691 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= 1.081117 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.095763 2.605855 2 0.647613 17.622442 3 1.085088 29.526736 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= 1.085088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.095757 2.605689 2 0.647489 17.619074 3 1.084972 29.523599 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= 1.084972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.095757 2.605691 2 0.647493 17.619168 3 1.084976 29.523688 Converged root to diff. -0.000003 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.017869238272766 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7102 % Double Excitation Contribution (+/-): 0.1376 % / 2.1522 % ||T1||/||T2|| : 6.5324 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 | | 0.983730 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.125732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.197697 Printed all double excitations greater than 0.030264 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.8684 % Double Excitation Contribution (+/-): 1.4377 % / 80.6939 % ||T1||/||T2|| : 0.4664 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 | | -0.149679 | | 5 7 | 1 1 | 14 | | 0.388463 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.876471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.084542 Printed all double excitations greater than 0.181253 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3132 % Double Excitation Contribution (+/-): 0.5040 % / 97.1828 % ||T1||/||T2|| : 0.1539 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 | | -0.072402 | | 5 7 | 1 1 | 14 | | 0.085990 | | 5 7 | 2 1 | 15 | | 0.047997 | | 5 7 | 3 1 | 16 | | 0.076294 | | 5 7 | 5 1 | 18 | | -0.036962 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.919248 | | 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | -0.312061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.030419 Printed all double excitations greater than 0.197673 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.647493 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096488 2.625569 2 0.659520 17.946445 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.659520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096472 2.625131 2 0.659224 17.938401 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.659224 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096472 2.625137 2 0.659231 17.938592 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.443613666834125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7724 % Double Excitation Contribution (+/-): 0.1373 % / 2.0903 % ||T1||/||T2|| : 6.6250 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 | | 0.984052 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.123468 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.029861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.197760 Printed all double excitations greater than 0.029850 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.9115 % Double Excitation Contribution (+/-): 1.4543 % / 80.6342 % ||T1||/||T2|| : 0.4671 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 | | -0.151776 | | 5 7 | 1 1 | 14 | | 0.387454 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.875069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.084644 Printed all double excitations greater than 0.181205 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.096472 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.097296 2.647555 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.097296 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.097296 2.647554 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 -199.005549005608259 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8344 % Double Excitation Contribution (+/-): 0.1371 % / 2.0285 % ||T1||/||T2|| : 6.7214 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 | | 0.984375 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.121166 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.029683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.197823 Printed all double excitations greater than 0.029432 ******************************************************************************* -------------------------- 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= 1.493834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2570343374 6.9942601111 2 0.6655646834 18.1109363160 3 1.4874900254 40.4766625903 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.845810488395870 @@ 4 2 -198.437280142453517 @@ 4 3 -197.615354800406379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0227 % Double Excitation Contribution : 99.9773 % ||T1||/||T2|| : 0.0151 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 | | -0.004474 | | 3 2 | 1 1 | 3 | | -0.004474 | | 6 7 | 1 1 | 10 | | 0.008517 | | 6 7 | 2 1 | 11 | | 0.004209 | | 7 6 | 1 1 | 8 | | 0.008517 | | 7 6 | 2 1 | 9 | | 0.004209 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.886869 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.448379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.003011 Printed all double excitations greater than 0.199977 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0463 % Double Excitation Contribution : 99.9537 % ||T1||/||T2|| : 0.0215 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 | | 0.012487 | | 2 3 | 2 1 | 6 | | 0.005007 | | 3 2 | 1 1 | 3 | | 0.012487 | | 3 2 | 2 1 | 4 | | 0.005007 | | 6 7 | 1 1 | 10 | | 0.006658 | | 7 6 | 1 1 | 8 | | 0.006658 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.443767 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.882837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.004305 Printed all double excitations greater than 0.199954 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.4767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8470 % Double Excitation Contribution : 6.1530 % ||T1||/||T2|| : 3.9054 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 | | -0.644560 | | 3 2 | 1 1 | 3 | | 0.644560 | | 6 7 | 1 1 | 10 | | -0.231886 | | 7 6 | 1 1 | 8 | | 0.231886 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.065967 | | 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.065967 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.136059 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.136059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.193749 Printed all double excitations greater than 0.049611 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= 1.487490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257245 7.000005 2 0.666113 18.125868 3 1.487500 40.476943 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.615344505253574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0227 % Double Excitation Contribution : 99.9773 % ||T1||/||T2|| : 0.0151 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 | | -0.004477 | | 3 2 | 1 1 | 3 | | -0.004477 | | 6 7 | 1 1 | 10 | | 0.008520 | | 6 7 | 2 1 | 11 | | 0.004207 | | 7 6 | 1 1 | 8 | | 0.008520 | | 7 6 | 2 1 | 9 | | 0.004207 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.886730 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.448653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.003012 Printed all double excitations greater than 0.199977 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0465 % Double Excitation Contribution : 99.9535 % ||T1||/||T2|| : 0.0216 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 | | 0.012506 | | 2 3 | 2 1 | 6 | | 0.005007 | | 3 2 | 1 1 | 3 | | 0.012506 | | 3 2 | 2 1 | 4 | | 0.005007 | | 6 7 | 1 1 | 10 | | 0.006669 | | 7 6 | 1 1 | 8 | | 0.006669 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.444021 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.882680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.004311 Printed all double excitations greater than 0.199954 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.4769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8499 % Double Excitation Contribution : 6.1501 % ||T1||/||T2|| : 3.9064 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 | | -0.644581 | | 3 2 | 1 1 | 3 | | 0.644581 | | 6 7 | 1 1 | 10 | | -0.231860 | | 7 6 | 1 1 | 8 | | 0.231860 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.065966 | | 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.065966 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.136017 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.136017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.193752 Printed all double excitations greater than 0.049599 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.666113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279232 7.598291 2 0.719648 19.582610 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.719648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278052 7.566182 2 0.716954 19.509322 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.716954 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278112 7.567818 2 0.717092 19.513079 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.717092 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278109 7.567734 2 0.717085 19.512887 Converged root to diff. 0.000007 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.385759403171988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0241 % Double Excitation Contribution : 99.9759 % ||T1||/||T2|| : 0.0155 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 | | -0.004738 | | 3 2 | 1 1 | 3 | | -0.004738 | | 6 7 | 1 1 | 10 | | 0.008787 | | 6 7 | 2 1 | 11 | | 0.004157 | | 7 6 | 1 1 | 8 | | 0.008787 | | 7 6 | 2 1 | 9 | | 0.004157 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.874977 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.470961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.003103 Printed all double excitations greater than 0.199976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0613 % Double Excitation Contribution : 99.9387 % ||T1||/||T2|| : 0.0248 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 | | 0.014353 | | 2 3 | 2 1 | 6 | | 0.005076 | | 3 2 | 1 1 | 3 | | 0.014353 | | 3 2 | 2 1 | 4 | | 0.005076 | | 6 7 | 1 1 | 10 | | 0.008229 | | 7 6 | 1 1 | 8 | | 0.008229 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.464070 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.869065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.004952 Printed all double excitations greater than 0.199939 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.278109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287034 7.810580 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.287034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286868 7.806071 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.286868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286871 7.806155 Converged root to diff. -0.000003 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.815973890346868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0246 % Double Excitation Contribution : 99.9754 % ||T1||/||T2|| : 0.0157 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 | | -0.004839 | | 3 2 | 1 1 | 3 | | -0.004839 | | 6 7 | 1 1 | 10 | | 0.008893 | | 6 7 | 2 1 | 11 | | 0.004141 | | 7 6 | 1 1 | 8 | | 0.008893 | | 7 6 | 2 1 | 9 | | 0.004141 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.871050 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.478119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.003139 Printed all double excitations greater than 0.199975 ******************************************************************************* -------------------------- 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= 1.438098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2412132464 6.5637463252 2 0.5875436932 15.9878771757 3 1.4312001589 38.9449374063 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.861631579400751 @@ 4 2 -198.515301132634931 @@ 4 3 -197.671644666890927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0879 % Double Excitation Contribution (+/-): 0.0432 % / 99.8688 % ||T1||/||T2|| : 0.0297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.007188 | | 3 2 | 1 1 | 3 | | -0.007188 | | 6 7 | 1 1 | 10 | | -0.017416 | | 6 7 | 2 1 | 11 | | -0.008778 | | 7 6 | 1 1 | 8 | | 0.017416 | | 7 6 | 2 1 | 9 | | 0.008778 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.922836 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.366398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.005931 Printed all double excitations greater than 0.199912 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1614 % Double Excitation Contribution (+/-): 0.0638 % / 99.7748 % ||T1||/||T2|| : 0.0402 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 | | -0.024148 | | 2 3 | 2 1 | 6 | | -0.010040 | | 3 2 | 1 1 | 3 | | 0.024148 | | 3 2 | 2 1 | 4 | | 0.010040 | | 6 7 | 1 1 | 10 | | -0.010307 | | 7 6 | 1 1 | 8 | | 0.010307 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.361266 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.919383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.008035 Printed all double excitations greater than 0.199839 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.9449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2915 % Double Excitation Contribution (+/-): 0.2092 % / 1.4994 % ||T1||/||T2|| : 7.5848 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 | | 0.618657 | | 3 2 | 1 1 | 3 | | 0.618657 | | 6 7 | 1 1 | 10 | | 0.329516 | | 7 6 | 1 1 | 8 | | 0.329516 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.027223 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.051873 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.027223 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.051873 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.052090 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.052090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.198284 Printed all double excitations greater than 0.026142 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= 1.431200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241475 6.570865 2 0.588110 16.003289 3 1.431200 38.944931 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.671644888740587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0880 % Double Excitation Contribution (+/-): 0.0432 % / 99.8688 % ||T1||/||T2|| : 0.0297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.007194 | | 3 2 | 1 1 | 3 | | -0.007194 | | 6 7 | 1 1 | 10 | | -0.017424 | | 6 7 | 2 1 | 11 | | -0.008777 | | 7 6 | 1 1 | 8 | | 0.017424 | | 7 6 | 2 1 | 9 | | 0.008777 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.922645 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.366873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.005933 Printed all double excitations greater than 0.199912 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1619 % Double Excitation Contribution (+/-): 0.0638 % / 99.7742 % ||T1||/||T2|| : 0.0403 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 | | -0.024187 | | 2 3 | 2 1 | 6 | | -0.010041 | | 3 2 | 1 1 | 3 | | 0.024187 | | 3 2 | 2 1 | 4 | | 0.010041 | | 6 7 | 1 1 | 10 | | -0.010343 | | 7 6 | 1 1 | 8 | | 0.010343 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.361718 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.919171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.008048 Printed all double excitations greater than 0.199838 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.9449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2915 % Double Excitation Contribution (+/-): 0.2092 % / 1.4994 % ||T1||/||T2|| : 7.5848 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 | | 0.618657 | | 3 2 | 1 1 | 3 | | 0.618657 | | 6 7 | 1 1 | 10 | | 0.329516 | | 7 6 | 1 1 | 8 | | 0.329516 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.027223 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.051873 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.027223 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.051873 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.052090 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.052090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.198284 Printed all double excitations greater than 0.026142 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= 0.588110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266356 7.247922 2 0.640615 17.432018 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= 0.640615 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265114 7.214124 2 0.638081 17.363057 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= 0.638081 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265175 7.215775 2 0.638205 17.366434 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= 0.638205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265172 7.215695 2 0.638199 17.366268 Converged root to diff. 0.000006 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.464646184079214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0941 % Double Excitation Contribution (+/-): 0.0424 % / 99.8635 % ||T1||/||T2|| : 0.0307 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 | | 0.007760 | | 3 2 | 1 1 | 3 | | -0.007760 | | 6 7 | 1 1 | 10 | | -0.018054 | | 6 7 | 2 1 | 11 | | -0.008647 | | 7 6 | 1 1 | 8 | | 0.018054 | | 7 6 | 2 1 | 9 | | 0.008647 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.907123 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.403313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.006135 Printed all double excitations greater than 0.199906 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2129 % Double Excitation Contribution (+/-): 0.0643 % / 99.7228 % ||T1||/||T2|| : 0.0462 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 | | -0.027539 | | 2 3 | 2 1 | 6 | | -0.010154 | | 3 2 | 1 1 | 3 | | 0.027539 | | 3 2 | 2 1 | 4 | | 0.010154 | | 6 7 | 1 1 | 10 | | -0.013509 | | 7 6 | 1 1 | 8 | | 0.013509 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.395841 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.901689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.009228 Printed all double excitations greater than 0.199787 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.265172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273379 7.439009 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.273379 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273212 7.434467 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.273212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273215 7.434560 Converged root to diff. -0.000003 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.829629771858635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0961 % Double Excitation Contribution (+/-): 0.0422 % / 99.8618 % ||T1||/||T2|| : 0.0310 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 | | 0.007933 | | 3 2 | 1 1 | 3 | | -0.007933 | | 6 7 | 1 1 | 10 | | -0.018251 | | 6 7 | 2 1 | 11 | | -0.008611 | | 7 6 | 1 1 | 8 | | 0.018251 | | 7 6 | 2 1 | 9 | | 0.008611 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.902659 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.413100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.006199 Printed all double excitations greater than 0.199904 ******************************************************************************* -------------------------- 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= 0.907590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5406721715 14.7124381902 2 0.6675899465 18.1660465289 3 0.7307213064 19.8839382195 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.562172654334404 @@ 5 2 -198.435254879333456 @@ 5 3 -198.372123519407808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4690 % Double Excitation Contribution : 7.5310 % ||T1||/||T2|| : 3.5041 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 | | 0.937390 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.068258 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.138142 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.131976 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.131976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.192322 Printed all double excitations greater than 0.054885 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0575 % Double Excitation Contribution : 99.9425 % ||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 | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.012788 | | 3 7 | 1 1 | 24 | | -0.012788 | | 6 2 | 1 1 | 13 | | 0.009554 | | 7 3 | 1 1 | 15 | | -0.009554 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.696504 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.696504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.004797 Printed all double excitations greater than 0.199942 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1542 % Double Excitation Contribution : 94.8458 % ||T1||/||T2|| : 0.2331 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 | | -0.165428 | | 5 1 | 1 2 | 7 | | -0.153302 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.665599 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.665599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.045406 Printed all double excitations greater than 0.194778 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.730721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.542610 14.765164 2 0.677783 18.443423 3 0.739578 20.124935 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.739578 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.542520 14.762716 2 0.677299 18.430243 3 0.739157 20.113483 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.739157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.542524 14.762830 2 0.677322 18.430874 3 0.739177 20.114031 Converged root to diff. -0.000020 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.363667758942768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6388 % Double Excitation Contribution : 7.3612 % ||T1||/||T2|| : 3.5475 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 | | 0.937948 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.068905 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.138915 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.128058 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.128058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.192498 Printed all double excitations greater than 0.054263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0606 % Double Excitation Contribution : 99.9394 % ||T1||/||T2|| : 0.0246 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 | | 0.013198 | | 3 7 | 1 1 | 24 | | -0.013198 | | 6 2 | 1 1 | 13 | | 0.009779 | | 7 3 | 1 1 | 15 | | -0.009779 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.696112 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.696112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.004922 Printed all double excitations greater than 0.199939 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.0141 % Double Excitation Contribution : 94.9859 % ||T1||/||T2|| : 0.2298 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 | | -0.168019 | | 5 1 | 1 2 | 7 | | -0.145789 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.665823 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.665823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.044784 Printed all double excitations greater than 0.194921 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= 0.677322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.543151 14.779881 2 0.680651 18.521462 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= 0.680651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.543119 14.779016 2 0.680475 18.516670 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= 0.680475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.543121 14.779062 2 0.680484 18.516925 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.422360334114444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6928 % Double Excitation Contribution : 7.3072 % ||T1||/||T2|| : 3.5616 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 | | 0.938117 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.069116 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.139154 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.126783 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.126783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.192554 Printed all double excitations greater than 0.054064 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0615 % Double Excitation Contribution : 99.9385 % ||T1||/||T2|| : 0.0248 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 | | 0.013329 | | 3 7 | 1 1 | 24 | | -0.013329 | | 6 2 | 1 1 | 13 | | 0.009847 | | 7 3 | 1 1 | 15 | | -0.009847 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.695984 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.695984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.004962 Printed all double excitations greater than 0.199938 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.543121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.544422 14.814485 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.544422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.544411 14.814176 Converged root to diff. 0.000011 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.558433871306562 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7988 % Double Excitation Contribution : 7.2012 % ||T1||/||T2|| : 3.5898 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 | | 0.938443 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.069548 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.139632 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.124240 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.124240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.192664 Printed all double excitations greater than 0.053670 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2911 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.064238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2022030381 5.5022245579 2 0.3089053922 8.4057433115 3 1.0569504565 28.7610849619 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.900641787742302 @@ 5 2 -198.793939433638144 @@ 5 3 -198.045894369362230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5254 % Double Excitation Contribution (+/-): 0.0909 % / 0.3837 % ||T1||/||T2|| : 14.4806 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 | | 0.992064 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.014696 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.014696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199525 Printed all double excitations greater than 0.013779 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7548 % Double Excitation Contribution (+/-): 0.0418 % / 99.2034 % ||T1||/||T2|| : 0.0872 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 | | 0.079298 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.700387 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.700387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.017376 Printed all double excitations greater than 0.199244 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5236 % Double Excitation Contribution (+/-): 0.1095 % / 4.3670 % ||T1||/||T2|| : 4.6194 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 | | -0.965343 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.184965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.195472 Printed all double excitations greater than 0.042315 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.056950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202213 5.502485 2 0.309064 8.410064 3 1.056952 28.761129 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.045892752767458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5255 % Double Excitation Contribution (+/-): 0.0909 % / 0.3836 % ||T1||/||T2|| : 14.4825 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 | | 0.992065 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.014675 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.014675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199525 Printed all double excitations greater than 0.013777 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7531 % Double Excitation Contribution (+/-): 0.0418 % / 99.2051 % ||T1||/||T2|| : 0.0871 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 | | 0.079190 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.700393 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.700393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.017356 Printed all double excitations greater than 0.199245 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5236 % Double Excitation Contribution (+/-): 0.1095 % / 4.3670 % ||T1||/||T2|| : 4.6194 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 | | -0.965343 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.184965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.195472 Printed all double excitations greater than 0.042315 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= 0.309064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203132 5.527508 2 0.323211 8.795024 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= 0.323211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203119 5.527145 2 0.322978 8.788685 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= 0.322978 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203119 5.527151 2 0.322982 8.788790 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.779862725199280 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5368 % Double Excitation Contribution (+/-): 0.0906 % / 0.3726 % ||T1||/||T2|| : 14.6590 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 | | 0.992109 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 4 2 2 | 7 9 | (-) 207 | 0.013615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.199536 Printed all double excitations greater than 0.013612 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6347 % Double Excitation Contribution (+/-): 0.0412 % / 99.3242 % ||T1||/||T2|| : 0.0799 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 | | 0.016398 | | 3 7 | 1 1 | 24 | | 0.016398 | | 5 1 | 1 2 | 7 | | 0.070883 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.700827 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.700827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.015933 Printed all double excitations greater than 0.199364 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.203119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203242 5.530494 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.203242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203242 5.530491 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 -198.899603010504450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5372 % Double Excitation Contribution (+/-): 0.0906 % / 0.3722 % ||T1||/||T2|| : 14.6656 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 | | 0.992111 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 4 2 2 | 7 9 | (-) 207 | 0.013610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.199537 Printed all double excitations greater than 0.013606 ******************************************************************************* -------------------------- 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= 1.268111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2119049636 5.7662273813 2 0.6301252554 17.1465804255 3 1.1512535217 31.3272019009 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.890939862201265 @@ 6 2 -198.472719570417496 @@ 6 3 -197.951591304173036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.6940 % Double Excitation Contribution : 24.3060 % ||T1||/||T2|| : 1.7647 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 | | 0.867144 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.470497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.174005 Printed all double excitations greater than 0.098602 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.3971 % Double Excitation Contribution : 79.6029 % ||T1||/||T2|| : 0.5062 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 | | -0.441039 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.866485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.090326 Printed all double excitations greater than 0.178441 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.3272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9591 % Double Excitation Contribution : 99.0409 % ||T1||/||T2|| : 0.0984 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 | | 0.075746 | | 5 2 | 1 1 | 5 | | -0.045512 | | 5 2 | 3 1 | 7 | | -0.028519 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.669310 | | 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | 0.721919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.019587 Printed all double excitations greater than 0.199039 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= 1.151254 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212499 5.782396 2 0.633619 17.241639 3 1.153941 31.400340 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= 1.153941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212486 5.782043 2 0.633540 17.239503 3 1.153882 31.398722 Converged root to diff. 0.000059 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.948962976038473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.0176 % Double Excitation Contribution : 23.9824 % ||T1||/||T2|| : 1.7804 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 | | 0.869006 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.467093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.174376 Printed all double excitations greater than 0.097944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.2674 % Double Excitation Contribution : 79.7326 % ||T1||/||T2|| : 0.5042 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 | | -0.439461 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.866961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.090039 Printed all double excitations greater than 0.178586 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.3987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9687 % Double Excitation Contribution : 99.0313 % ||T1||/||T2|| : 0.0989 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 | | 0.076201 | | 5 2 | 1 1 | 5 | | -0.045769 | | 5 2 | 3 1 | 7 | | -0.028593 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.669747 | | 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | 0.721390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.019684 Printed all double excitations greater than 0.199029 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= 0.633540 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214821 5.845586 2 0.646633 17.595779 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= 0.646633 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214767 5.844103 2 0.646346 17.587967 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= 0.646346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214768 5.844134 2 0.646352 17.588143 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.456492443637302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.1833 % Double Excitation Contribution : 22.8167 % ||T1||/||T2|| : 1.8392 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 | | 0.875675 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.454618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.175708 Printed all double excitations greater than 0.095534 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.7583 % Double Excitation Contribution : 80.2417 % ||T1||/||T2|| : 0.4962 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 | | -0.433240 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.868948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.088901 Printed all double excitations greater than 0.179155 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.214768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216394 5.888376 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.216394 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216388 5.888226 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.886456495290645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.9287 % Double Excitation Contribution : 22.0713 % ||T1||/||T2|| : 1.8790 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 | | 0.879911 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.446463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.176554 Printed all double excitations greater than 0.093960 ******************************************************************************* -------------------------- 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= 1.290644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1986389718 5.4052413805 2 0.5390076553 14.6671444016 3 1.1690333914 31.8110167674 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.904205854039276 @@ 6 2 -198.563837170491098 @@ 6 3 -197.933811434440628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8375 % Double Excitation Contribution (+/-): 0.1038 % / 5.0587 % ||T1||/||T2|| : 4.2861 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 | | 0.969606 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.212759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.194769 Printed all double excitations greater than 0.045442 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.7754 % Double Excitation Contribution (+/-): 1.0093 % / 60.2154 % ||T1||/||T2|| : 0.7958 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 | | 0.148929 | | 5 2 | 1 1 | 5 | | -0.599757 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.756194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.124540 Printed all double excitations greater than 0.156492 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.8110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1866 % Double Excitation Contribution (+/-): 0.6069 % / 96.2066 % ||T1||/||T2|| : 0.1814 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 | | -0.042542 | | 1 6 | 2 1 | 15 | | 0.141595 | | 5 2 | 1 1 | 5 | | -0.046710 | | 5 2 | 2 1 | 6 | | -0.043537 | | 5 2 | 3 1 | 7 | | -0.060180 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.602486 | | 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | -0.759713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.035702 Printed all double excitations greater than 0.196788 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= 1.169033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199054 5.416529 2 0.543099 14.778464 3 1.171943 31.890194 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= 1.171943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199049 5.416385 2 0.543007 14.775962 3 1.171878 31.888428 Converged root to diff. 0.000065 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.930966626985082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9401 % Double Excitation Contribution (+/-): 0.1039 % / 4.9559 % ||T1||/||T2|| : 4.3317 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 | | 0.970136 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.210368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.194874 Printed all double excitations greater than 0.044988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.5910 % Double Excitation Contribution (+/-): 1.0153 % / 60.3936 % ||T1||/||T2|| : 0.7927 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 | | 0.149796 | | 5 2 | 1 1 | 5 | | -0.597893 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.757083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.124243 Printed all double excitations greater than 0.156728 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.8884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2262 % Double Excitation Contribution (+/-): 0.6098 % / 96.1640 % ||T1||/||T2|| : 0.1826 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 | | -0.042621 | | 1 6 | 2 1 | 15 | | 0.142978 | | 5 2 | 1 1 | 5 | | -0.046963 | | 5 2 | 2 1 | 6 | | -0.042983 | | 5 2 | 3 1 | 7 | | -0.060226 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.604456 | | 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | -0.757777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.035923 Printed all double excitations greater than 0.196747 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= 0.543007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200934 5.467697 2 0.560220 15.244352 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= 0.560220 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200889 5.466475 2 0.559819 15.233463 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= 0.559819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200890 5.466492 2 0.559829 15.233711 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 -198.543016233871100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3376 % Double Excitation Contribution (+/-): 0.1048 % / 4.5575 % ||T1||/||T2|| : 4.5220 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 | | 0.972185 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.200837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.195282 Printed all double excitations greater than 0.043185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.7371 % Double Excitation Contribution (+/-): 1.0393 % / 61.2237 % ||T1||/||T2|| : 0.7785 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 | | 0.153389 | | 5 2 | 1 1 | 5 | | -0.589342 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.761391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.122861 Printed all double excitations greater than 0.157814 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.200890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201806 5.491425 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.201806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201807 5.491436 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 -198.901038263198586 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5039 % Double Excitation Contribution (+/-): 0.1052 % / 4.3909 % ||T1||/||T2|| : 4.6089 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 | | 0.973042 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.196714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.195452 Printed all double excitations greater than 0.042408 ******************************************************************************* -------------------------- 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= 1.268111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2119049636 5.7662273813 2 0.6301252554 17.1465804255 3 1.1512535217 31.3272019009 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.890939862201265 @@ 7 2 -198.472719570417496 @@ 7 3 -197.951591304173036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.6940 % Double Excitation Contribution : 24.3060 % ||T1||/||T2|| : 1.7647 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 | | 0.867144 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.470497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.174005 Printed all double excitations greater than 0.098602 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.3971 % Double Excitation Contribution : 79.6029 % ||T1||/||T2|| : 0.5062 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 | | -0.441039 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.866485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.090326 Printed all double excitations greater than 0.178441 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.3272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9591 % Double Excitation Contribution : 99.0409 % ||T1||/||T2|| : 0.0984 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 | | 0.075746 | | 5 3 | 1 1 | 6 | | -0.045512 | | 5 3 | 3 1 | 8 | | -0.028519 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.669310 | | 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | 0.721919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.019587 Printed all double excitations greater than 0.199039 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= 1.151254 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212499 5.782396 2 0.633619 17.241639 3 1.153941 31.400340 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= 1.153941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212486 5.782043 2 0.633540 17.239503 3 1.153882 31.398722 Converged root to diff. 0.000059 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.948962976038473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.0176 % Double Excitation Contribution : 23.9824 % ||T1||/||T2|| : 1.7804 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 | | 0.869006 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.467093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.174376 Printed all double excitations greater than 0.097944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.2674 % Double Excitation Contribution : 79.7326 % ||T1||/||T2|| : 0.5042 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 | | -0.439461 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.866961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.090039 Printed all double excitations greater than 0.178586 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.3987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9687 % Double Excitation Contribution : 99.0313 % ||T1||/||T2|| : 0.0989 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 | | 0.076201 | | 5 3 | 1 1 | 6 | | -0.045769 | | 5 3 | 3 1 | 8 | | -0.028593 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.669747 | | 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | 0.721390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.019684 Printed all double excitations greater than 0.199029 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= 0.633540 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214821 5.845586 2 0.646633 17.595779 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= 0.646633 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214767 5.844103 2 0.646346 17.587967 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= 0.646346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214768 5.844134 2 0.646352 17.588143 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.456492443637302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.1833 % Double Excitation Contribution : 22.8167 % ||T1||/||T2|| : 1.8392 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 | | 0.875675 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.454618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.175708 Printed all double excitations greater than 0.095534 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.7583 % Double Excitation Contribution : 80.2417 % ||T1||/||T2|| : 0.4962 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 | | -0.433240 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.868948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.088901 Printed all double excitations greater than 0.179155 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.214768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216394 5.888376 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.216394 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216388 5.888226 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.886456495290645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.9287 % Double Excitation Contribution : 22.0713 % ||T1||/||T2|| : 1.8790 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 | | 0.879911 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.446463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.176554 Printed all double excitations greater than 0.093960 ******************************************************************************* -------------------------- 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= 1.290644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1986389718 5.4052413805 2 0.5390076553 14.6671444016 3 1.1690333914 31.8110167674 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.904205854039276 @@ 7 2 -198.563837170491098 @@ 7 3 -197.933811434440628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8375 % Double Excitation Contribution (+/-): 0.1038 % / 5.0587 % ||T1||/||T2|| : 4.2861 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 | | 0.969606 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.212759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.194769 Printed all double excitations greater than 0.045442 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.7754 % Double Excitation Contribution (+/-): 1.0093 % / 60.2154 % ||T1||/||T2|| : 0.7958 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 | | 0.148929 | | 5 3 | 1 1 | 6 | | -0.599757 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.756194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.124540 Printed all double excitations greater than 0.156492 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.8110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1866 % Double Excitation Contribution (+/-): 0.6069 % / 96.2066 % ||T1||/||T2|| : 0.1814 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 | | -0.042542 | | 1 7 | 2 1 | 16 | | 0.141595 | | 5 3 | 1 1 | 6 | | -0.046710 | | 5 3 | 2 1 | 7 | | -0.043537 | | 5 3 | 3 1 | 8 | | -0.060180 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.602486 | | 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | -0.759713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.035702 Printed all double excitations greater than 0.196788 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= 1.169033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199054 5.416529 2 0.543099 14.778464 3 1.171943 31.890194 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= 1.171943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199049 5.416385 2 0.543007 14.775962 3 1.171878 31.888428 Converged root to diff. 0.000065 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.930966626985082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9401 % Double Excitation Contribution (+/-): 0.1039 % / 4.9559 % ||T1||/||T2|| : 4.3317 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 | | 0.970136 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.210368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.194874 Printed all double excitations greater than 0.044988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.5910 % Double Excitation Contribution (+/-): 1.0153 % / 60.3936 % ||T1||/||T2|| : 0.7927 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 | | 0.149796 | | 5 3 | 1 1 | 6 | | -0.597893 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.757083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.124243 Printed all double excitations greater than 0.156728 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.8884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2262 % Double Excitation Contribution (+/-): 0.6098 % / 96.1640 % ||T1||/||T2|| : 0.1826 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 | | -0.042621 | | 1 7 | 2 1 | 16 | | 0.142978 | | 5 3 | 1 1 | 6 | | -0.046963 | | 5 3 | 2 1 | 7 | | -0.042983 | | 5 3 | 3 1 | 8 | | -0.060226 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.604456 | | 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | -0.757777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.035923 Printed all double excitations greater than 0.196747 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= 0.543007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200934 5.467697 2 0.560220 15.244352 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= 0.560220 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200889 5.466475 2 0.559819 15.233463 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= 0.559819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200890 5.466492 2 0.559829 15.233711 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 -198.543016233871100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3376 % Double Excitation Contribution (+/-): 0.1048 % / 4.5575 % ||T1||/||T2|| : 4.5220 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 | | 0.972185 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.200837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.195282 Printed all double excitations greater than 0.043185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.7371 % Double Excitation Contribution (+/-): 1.0393 % / 61.2237 % ||T1||/||T2|| : 0.7785 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 | | 0.153389 | | 5 3 | 1 1 | 6 | | -0.589342 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.761391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.122861 Printed all double excitations greater than 0.157814 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.200890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201806 5.491425 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.201806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201807 5.491436 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 -198.901038263198586 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5039 % Double Excitation Contribution (+/-): 0.1052 % / 4.3909 % ||T1||/||T2|| : 4.6089 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 | | 0.973042 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.196714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.195452 Printed all double excitations greater than 0.042408 ******************************************************************************* -------------------------- 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= 1.395822 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2957989043 8.0490976344 2 0.6322512857 17.2044326535 3 1.3924447720 37.8903496816 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.807045921510252 @@ 8 2 -198.470593540093063 @@ 8 3 -197.710400053848872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0244 % Double Excitation Contribution : 99.9756 % ||T1||/||T2|| : 0.0156 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 | | 0.007940 | | 2 7 | 2 1 | 11 | | 0.003199 | | 3 6 | 1 1 | 8 | | -0.007940 | | 3 6 | 2 1 | 9 | | -0.003199 | | 6 3 | 1 1 | 5 | | -0.006219 | | 6 3 | 2 1 | 6 | | -0.003194 | | 7 2 | 1 1 | 3 | | 0.006219 | | 7 2 | 2 1 | 4 | | 0.003194 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.703163 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.703163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.003126 Printed all double excitations greater than 0.199976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0474 % Double Excitation Contribution : 99.9526 % ||T1||/||T2|| : 0.0218 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 | | 0.011311 | | 3 6 | 1 1 | 8 | | 0.011311 | | 6 3 | 1 1 | 5 | | 0.008791 | | 7 2 | 1 1 | 3 | | 0.008791 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.697865 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.697865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.004356 Printed all double excitations greater than 0.199953 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.8903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9450 % Double Excitation Contribution : 5.0550 % ||T1||/||T2|| : 4.3339 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 | | -0.679792 | | 3 6 | 1 1 | 8 | | 0.679792 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.054507 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.112140 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.112140 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.054507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.194879 Printed all double excitations greater than 0.044967 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= 1.392445 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295885 8.051452 2 0.632542 17.212350 3 1.392439 37.890203 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.710405450310645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0244 % Double Excitation Contribution : 99.9756 % ||T1||/||T2|| : 0.0156 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 | | 0.007942 | | 2 7 | 2 1 | 11 | | 0.003199 | | 3 6 | 1 1 | 8 | | -0.007942 | | 3 6 | 2 1 | 9 | | -0.003199 | | 6 3 | 1 1 | 5 | | -0.006219 | | 6 3 | 2 1 | 6 | | -0.003194 | | 7 2 | 1 1 | 3 | | 0.006219 | | 7 2 | 2 1 | 4 | | 0.003194 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.703163 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.703163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.003127 Printed all double excitations greater than 0.199976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0475 % Double Excitation Contribution : 99.9525 % ||T1||/||T2|| : 0.0218 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 | | 0.011312 | | 3 6 | 1 1 | 8 | | 0.011312 | | 6 3 | 1 1 | 5 | | 0.008797 | | 7 2 | 1 1 | 3 | | 0.008797 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.697855 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.697855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.004357 Printed all double excitations greater than 0.199953 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.8902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9450 % Double Excitation Contribution : 5.0550 % ||T1||/||T2|| : 4.3339 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 | | -0.679792 | | 3 6 | 1 1 | 8 | | 0.679791 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.054507 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.112140 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.112140 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.054507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.194879 Printed all double excitations greater than 0.044967 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= 0.632542 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312485 8.503156 2 0.682988 18.585043 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= 0.682988 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311533 8.477242 2 0.680351 18.513303 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= 0.680351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311583 8.478609 2 0.680492 18.517122 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= 0.680492 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311580 8.478536 2 0.680484 18.516919 Converged root to diff. 0.000007 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.422360554535317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0258 % Double Excitation Contribution : 99.9742 % ||T1||/||T2|| : 0.0161 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 | | 0.008270 | | 3 6 | 1 1 | 8 | | -0.008270 | | 6 3 | 1 1 | 5 | | -0.006348 | | 7 2 | 1 1 | 3 | | 0.006348 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.703174 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.703174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.003215 Printed all double excitations greater than 0.199974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0615 % Double Excitation Contribution : 99.9385 % ||T1||/||T2|| : 0.0248 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 | | 0.013331 | | 3 6 | 1 1 | 8 | | 0.013331 | | 6 3 | 1 1 | 5 | | 0.009845 | | 7 2 | 1 1 | 3 | | 0.009845 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.695990 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.695990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.004962 Printed all double excitations greater than 0.199938 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.311580 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318148 8.657244 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.318148 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318038 8.654262 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.318038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318040 8.654311 Converged root to diff. -0.000002 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.784804725548724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0264 % Double Excitation Contribution : 99.9736 % ||T1||/||T2|| : 0.0162 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 | | 0.008381 | | 3 6 | 1 1 | 8 | | -0.008381 | | 6 3 | 1 1 | 5 | | -0.006403 | | 7 2 | 1 1 | 3 | | 0.006403 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.703178 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.703178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.003247 Printed all double excitations greater than 0.199974 ******************************************************************************* -------------------------- 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= 1.352857 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2998532523 8.1594220550 2 0.5394184094 14.6783215871 3 1.3490881893 36.7105570529 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.802991573529084 @@ 8 2 -198.563426416468644 @@ 8 3 -197.753756636503056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0981 % Double Excitation Contribution (+/-): 0.0419 % / 99.8600 % ||T1||/||T2|| : 0.0313 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 | | 0.015892 | | 2 7 | 2 1 | 11 | | 0.006517 | | 3 6 | 1 1 | 8 | | 0.015892 | | 3 6 | 2 1 | 9 | | 0.006517 | | 6 3 | 1 1 | 5 | | -0.012408 | | 6 3 | 2 1 | 6 | | -0.006425 | | 7 2 | 1 1 | 3 | | -0.012408 | | 7 2 | 2 1 | 4 | | -0.006425 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.702761 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.702761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.006263 Printed all double excitations greater than 0.199902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1572 % Double Excitation Contribution (+/-): 0.0660 % / 99.7768 % ||T1||/||T2|| : 0.0397 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 | | 0.020136 | | 2 7 | 2 1 | 11 | | 0.008287 | | 3 6 | 1 1 | 8 | | -0.020136 | | 3 6 | 2 1 | 9 | | -0.008287 | | 6 3 | 1 1 | 5 | | 0.016138 | | 7 2 | 1 1 | 3 | | -0.016138 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.697519 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.697519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.007930 Printed all double excitations greater than 0.199843 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.7106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4372 % Double Excitation Contribution (+/-): 0.4047 % / 1.1580 % ||T1||/||T2|| : 7.9366 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 | | 0.680561 | | 3 6 | 1 1 | 8 | | 0.680561 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.051472 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.051472 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.035288 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.035288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.198431 Printed all double excitations greater than 0.025002 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= 1.349088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299947 8.161972 2 0.539749 14.687309 3 1.349080 36.710331 Converged root to diff. 0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.753764957797500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0981 % Double Excitation Contribution (+/-): 0.0419 % / 99.8600 % ||T1||/||T2|| : 0.0313 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 | | 0.015896 | | 2 7 | 2 1 | 11 | | 0.006517 | | 3 6 | 1 1 | 8 | | 0.015896 | | 3 6 | 2 1 | 9 | | 0.006517 | | 6 3 | 1 1 | 5 | | -0.012407 | | 6 3 | 2 1 | 6 | | -0.006425 | | 7 2 | 1 1 | 3 | | -0.012407 | | 7 2 | 2 1 | 4 | | -0.006425 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.702761 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.702761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.006263 Printed all double excitations greater than 0.199902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1574 % Double Excitation Contribution (+/-): 0.0660 % / 99.7766 % ||T1||/||T2|| : 0.0397 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 | | 0.020150 | | 2 7 | 2 1 | 11 | | 0.008289 | | 3 6 | 1 1 | 8 | | -0.020150 | | 3 6 | 2 1 | 9 | | -0.008289 | | 6 3 | 1 1 | 5 | | 0.016148 | | 7 2 | 1 1 | 3 | | -0.016148 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.697508 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.697508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.007934 Printed all double excitations greater than 0.199843 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.7103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4372 % Double Excitation Contribution (+/-): 0.4047 % / 1.1580 % ||T1||/||T2|| : 7.9366 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 | | 0.680561 | | 3 6 | 1 1 | 8 | | 0.680561 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.051472 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.051472 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.035288 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.035288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.198431 Printed all double excitations greater than 0.025002 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= 0.539749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317019 8.626536 2 0.593733 16.156289 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= 0.593733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316040 8.599891 2 0.590933 16.080104 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= 0.590933 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316091 8.601283 2 0.591080 16.084105 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= 0.591080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316089 8.601210 2 0.591072 16.083894 Converged root to diff. 0.000008 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.511772567188984 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1036 % Double Excitation Contribution (+/-): 0.0412 % / 99.8552 % ||T1||/||T2|| : 0.0322 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 | | 0.016539 | | 2 7 | 2 1 | 11 | | 0.006525 | | 3 6 | 1 1 | 8 | | 0.016539 | | 3 6 | 2 1 | 9 | | 0.006525 | | 6 3 | 1 1 | 5 | | -0.012671 | | 7 2 | 1 1 | 3 | | -0.012671 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.702761 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.702761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.006438 Printed all double excitations greater than 0.199896 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2073 % Double Excitation Contribution (+/-): 0.0662 % / 99.7265 % ||T1||/||T2|| : 0.0456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.024062 | | 3 6 | 1 1 | 8 | | -0.024062 | | 6 3 | 1 1 | 5 | | 0.018235 | | 7 2 | 1 1 | 3 | | -0.018235 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.695406 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.695406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.009106 Printed all double excitations greater than 0.199793 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.316089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320876 8.731483 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.320876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320797 8.729324 Converged root to diff. 0.000079 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.782048073923534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1051 % Double Excitation Contribution (+/-): 0.0410 % / 99.8539 % ||T1||/||T2|| : 0.0324 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 | | 0.016696 | | 2 7 | 2 1 | 11 | | 0.006532 | | 3 6 | 1 1 | 8 | | 0.016696 | | 3 6 | 2 1 | 9 | | 0.006532 | | 6 3 | 1 1 | 5 | | -0.012755 | | 7 2 | 1 1 | 3 | | -0.012755 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.702760 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.702760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.006485 Printed all double excitations greater than 0.199895 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.6767791646 Total MP2 energy: -199.0832064314 Total CC2 energy: -199.0898102021 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9831919 | 26.75401 | 215785.683 | 89.76 | | ^1Ag | 2 | 1.4397456 | 39.17747 | 315987.623 | 2.22 | | ^1Ag | 3 | 1.4408112 | 39.20647 | 316221.513 | 4.00 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8903023 | 24.22636 | 195398.766 | 98.85 | | ^3Ag | 2 | 1.3668312 | 37.19337 | 299984.772 | 99.46 | | ^3Ag | 3 | 1.4414427 | 39.22365 | 316360.113 | 98.85 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1469249 | 3.99803 | 32246.281 | 95.34 | | ^1B3u | 2 | 1.4220208 | 38.69515 | 312097.485 | 92.23 | | ^1B3u | 3 | 1.5785349 | 42.95412 | 346448.366 | 32.63 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1002883 | 2.72898 | 22010.735 | 98.80 | | ^3B3u | 2 | 1.3918216 | 37.87339 | 305469.524 | 97.70 | | ^3B3u | 3 | 1.5621073 | 42.50710 | 342842.917 | 61.41 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1469249 | 3.99803 | 32246.281 | 95.34 | | ^1B2u | 2 | 1.4220208 | 38.69515 | 312097.485 | 92.23 | | ^1B2u | 3 | 1.5785349 | 42.95412 | 346448.366 | 32.63 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1002883 | 2.72898 | 22010.735 | 98.80 | | ^3B2u | 2 | 1.3918216 | 37.87339 | 305469.524 | 97.70 | | ^3B2u | 3 | 1.5621073 | 42.50710 | 342842.917 | 61.41 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.4397456 | 39.17747 | 315987.622 | 1.12 | | ^1B1g | 2 | 1.4851595 | 40.41324 | 325954.820 | 94.72 | | ^1B1g | 3 | 1.4925458 | 40.61424 | 327575.928 | 93.06 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.4396451 | 39.17474 | 315965.575 | 5.12 | | ^3B1g | 2 | 1.4414445 | 39.22370 | 316360.507 | 98.85 | | ^3B1g | 3 | 1.4847187 | 40.40125 | 325858.085 | 97.49 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5643469 | 15.35666 | 123859.822 | 97.12 | | ^1B1u | 2 | 1.1685412 | 31.79762 | 256465.138 | 88.15 | | ^1B1u | 3 | 1.3859102 | 37.71254 | 304172.134 | 94.68 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2086362 | 5.67728 | 45790.361 | 99.62 | | ^3B1u | 2 | 1.0804829 | 29.40144 | 237138.586 | 98.80 | | ^3B1u | 3 | 1.2864433 | 35.00590 | 282341.662 | 98.84 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2534163 | 6.89581 | 55618.456 | 93.91 | | ^1B2g | 2 | 1.4608926 | 39.75291 | 320628.870 | 31.00 | | ^1B2g | 3 | 1.5390140 | 41.87870 | 337774.532 | 85.87 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2188348 | 5.95480 | 48028.695 | 98.60 | | ^3B2g | 2 | 1.4374772 | 39.11574 | 315489.772 | 68.71 | | ^3B2g | 3 | 1.4975954 | 40.75164 | 328684.205 | 94.60 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2534163 | 6.89581 | 55618.456 | 93.91 | | ^1B3g | 2 | 1.4608926 | 39.75291 | 320628.870 | 31.00 | | ^1B3g | 3 | 1.5390140 | 41.87870 | 337774.532 | 85.87 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2188348 | 5.95480 | 48028.695 | 98.60 | | ^3B3g | 2 | 1.4374772 | 39.11574 | 315489.772 | 68.71 | | ^3B3g | 3 | 1.4975954 | 40.75164 | 328684.205 | 94.60 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.3789811 | 37.52398 | 302651.366 | 95.02 | | ^1Au | 2 | 1.3859109 | 37.71255 | 304172.272 | 94.68 | | ^1Au | 3 | 1.5599807 | 42.44924 | 342376.195 | 1.05 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.3425678 | 36.53313 | 294659.574 | 98.33 | | ^3Au | 2 | 1.3793598 | 37.53429 | 302734.471 | 97.83 | | ^3Au | 3 | 1.5594033 | 42.43352 | 342249.468 | 5.72 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.1066182766 2 ^1Ag -197.6500646420 3 ^1Ag -197.6489989593 1 ^3Ag -198.1995079088 2 ^3Ag -197.7229789975 3 ^3Ag -197.6483674523 1 ^1B3u -198.9428853326 2 ^1B3u -197.6677894165 3 ^1B3u -197.5112752844 1 ^3B3u -198.9895219142 2 ^3B3u -197.6979886276 3 ^3B3u -197.5277029199 1 ^1B2u -198.9428853326 2 ^1B2u -197.6677894165 3 ^1B2u -197.5112752844 1 ^3B2u -198.9895219142 2 ^3B2u -197.6979886276 3 ^3B2u -197.5277029199 1 ^1B1g -197.6500646462 2 ^1B1g -197.6046507510 3 ^1B1g -197.5972644399 1 ^3B1g -197.6501650989 2 ^3B1g -197.6483656593 3 ^3B1g -197.6050915096 1 ^1B1u -198.5254633244 2 ^1B1u -197.9212690440 3 ^1B1u -197.7038999708 1 ^3B1u -198.8811739633 2 ^3B1u -198.0093272926 3 ^3B1u -197.8033669217 1 ^1B2g -198.8363938695 2 ^1B2g -197.6289175632 3 ^1B2g -197.5507961814 1 ^3B2g -198.8709753639 2 ^3B2g -197.6523330186 3 ^3B2g -197.5922147595 1 ^1B3g -198.8363938695 2 ^1B3g -197.6289175632 3 ^1B3g -197.5507961814 1 ^3B3g -198.8709753639 2 ^3B3g -197.6523330186 3 ^3B3g -197.5922147595 1 ^1Au -197.7108291031 2 ^1Au -197.7038993439 3 ^1Au -197.5298294590 1 ^3Au -197.7472423857 2 ^3Au -197.7104504450 3 ^3Au -197.5304068700 Total SCF energy: -198.6767791646 Total RSTAR energy: -199.0898102021 Total CCSD energy: -199.0920701769 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.3875411 | 10.54553 | 85055.430 | 0.06 | | ^1Ag | 2 | 0.3931243 | 10.69746 | 86280.808 | 0.22 | | ^1Ag | 3 | 0.8130304 | 22.12368 | 178439.538 | 37.82 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8815952 | 23.98942 | 193487.770 | 98.31 | | ^3Ag | 2 | 1.3579590 | 36.95194 | 298037.555 | 99.16 | | ^3Ag | 3 | 1.4380977 | 39.13263 | 315625.956 | 98.95 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1399112 | 3.80718 | 30706.964 | 91.52 | | ^1B3u | 2 | 0.8313977 | 22.62348 | 182470.700 | 7.44 | | ^1B3u | 3 | 1.2790147 | 34.80376 | 280711.283 | 1.16 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0973610 | 2.64933 | 21368.265 | 98.28 | | ^3B3u | 2 | 0.7691561 | 20.92980 | 168810.253 | 16.34 | | ^3B3u | 3 | 1.2152334 | 33.06818 | 266712.906 | 3.02 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1399112 | 3.80718 | 30706.964 | 91.52 | | ^1B2u | 2 | 0.8313977 | 22.62348 | 182470.700 | 7.44 | | ^1B2u | 3 | 1.2790147 | 34.80376 | 280711.283 | 1.16 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0973610 | 2.64933 | 21368.265 | 98.28 | | ^3B2u | 2 | 0.7691561 | 20.92980 | 168810.253 | 16.34 | | ^3B2u | 3 | 1.2152334 | 33.06818 | 266712.906 | 3.02 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3875407 | 10.54552 | 85055.358 | 0.03 | | ^1B1g | 2 | 0.9075012 | 24.69436 | 199173.488 | 0.15 | | ^1B1g | 3 | 1.4938340 | 40.64929 | 327858.670 | 96.20 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.3780439 | 10.28710 | 82971.048 | 0.12 | | ^3B1g | 2 | 0.8254341 | 22.46120 | 181161.843 | 0.50 | | ^3B1g | 3 | 1.4380977 | 39.13263 | 315625.956 | 98.95 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5635623 | 15.33531 | 123687.637 | 94.44 | | ^1B1u | 2 | 0.8763292 | 23.84613 | 192332.025 | 0.15 | | ^1B1u | 3 | 0.9075905 | 24.69679 | 199193.085 | 7.63 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1995474 | 5.42996 | 43795.584 | 99.57 | | ^3B1u | 2 | 0.4178188 | 11.36943 | 91700.637 | 0.33 | | ^3B1u | 3 | 1.0642379 | 28.95939 | 233573.223 | 97.33 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2282696 | 6.21153 | 50099.382 | 84.60 | | ^1B2g | 2 | 0.7452504 | 20.27929 | 163563.551 | 15.07 | | ^1B2g | 3 | 1.2681105 | 34.50704 | 278318.092 | 1.39 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2077673 | 5.65364 | 45599.656 | 97.09 | | ^3B2g | 2 | 0.6651891 | 18.10072 | 145992.126 | 30.18 | | ^3B2g | 3 | 1.2906444 | 35.12022 | 283263.695 | 5.27 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2282696 | 6.21153 | 50099.382 | 84.60 | | ^1B3g | 2 | 0.7452504 | 20.27929 | 163563.551 | 15.07 | | ^1B3g | 3 | 1.2681105 | 34.50704 | 278318.092 | 1.39 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2077673 | 5.65364 | 45599.656 | 97.09 | | ^3B3g | 2 | 0.6651891 | 18.10072 | 145992.126 | 30.18 | | ^3B3g | 3 | 1.2906444 | 35.12022 | 283263.695 | 5.27 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4134504 | 11.25056 | 90741.882 | 0.03 | | ^1Au | 2 | 0.8763292 | 23.84613 | 192332.027 | 0.15 | | ^1Au | 3 | 1.3958217 | 37.98224 | 306347.453 | 96.25 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4159616 | 11.31889 | 91293.013 | 0.13 | | ^3Au | 2 | 0.7875283 | 21.42973 | 172842.473 | 0.51 | | ^3Au | 3 | 1.3528567 | 36.81310 | 296917.721 | 98.86 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.7045291197 2 ^1Ag -198.6989458880 3 ^1Ag -198.2790398102 1 ^3Ag -198.2104750220 2 ^3Ag -197.7341111462 3 ^3Ag -197.6539724931 1 ^1B3u -198.9521589517 2 ^1B3u -198.2606724843 3 ^1B3u -197.8130554522 1 ^3B3u -198.9947091959 2 ^3B3u -198.3229140629 3 ^3B3u -197.8768367500 1 ^1B2u -198.9521589517 2 ^1B2u -198.2606724843 3 ^1B2u -197.8130554522 1 ^3B2u -198.9947091959 2 ^3B2u -198.3229140629 3 ^3B2u -197.8768367500 1 ^1B1g -198.7045294491 2 ^1B1g -198.1845689832 3 ^1B1g -197.5982361479 1 ^3B1g -198.7140262609 2 ^3B1g -198.2666360767 3 ^3B1g -197.6539724925 1 ^1B1u -198.5285078301 2 ^1B1u -198.2157409818 3 ^1B1u -198.1844796938 1 ^3B1u -198.8925228114 2 ^3B1u -198.6742513282 3 ^3B1u -198.0278322583 1 ^1B2g -198.8638005965 2 ^1B2g -198.3468197958 3 ^1B2g -197.8239596303 1 ^3B2g -198.8843028535 2 ^3B2g -198.4268811020 3 ^3B2g -197.8014258065 1 ^1B3g -198.8638005965 2 ^1B3g -198.3468197958 3 ^1B3g -197.8239596303 1 ^3B3g -198.8843028535 2 ^3B3g -198.4268811020 3 ^3B3g -197.8014258065 1 ^1Au -198.6786197355 2 ^1Au -198.2157409737 3 ^1Au -197.6962484640 1 ^3Au -198.6761086016 2 ^3Au -198.3045419161 3 ^3Au -197.7392134832 Total SCF energy: -198.6767791646 Total RSTAR energy: -199.0920701769 Total CC3 energy: -199.1028448258 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2868709 | 7.80615 | 62960.882 | 0.05 | | ^1Ag | 2 | 0.2955177 | 8.04145 | 64858.647 | 0.17 | | ^1Ag | 3 | 0.7127163 | 19.39400 | 156423.155 | 18.75 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8811737 | 23.97796 | 193395.267 | 97.98 | | ^3Ag | 2 | 1.3523738 | 36.79996 | 296811.734 | 98.59 | | ^3Ag | 3 | 1.4311999 | 38.94493 | 314112.076 | 98.29 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1368648 | 3.72428 | 30038.345 | 89.06 | | ^1B3u | 2 | 0.7240295 | 19.70184 | 158906.098 | 8.70 | | ^1B3u | 3 | 1.1568953 | 31.48072 | 253909.173 | 0.86 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0972958 | 2.64755 | 21353.964 | 97.83 | | ^3B3u | 2 | 0.6592312 | 17.93859 | 144684.514 | 17.91 | | ^3B3u | 3 | 1.0849756 | 29.52369 | 238124.615 | 2.31 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1368648 | 3.72428 | 30038.345 | 89.06 | | ^1B2u | 2 | 0.7240295 | 19.70184 | 158906.098 | 8.70 | | ^1B2u | 3 | 1.1568953 | 31.48072 | 253909.173 | 0.86 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0972958 | 2.64755 | 21353.964 | 97.83 | | ^3B2u | 2 | 0.6592312 | 17.93859 | 144684.514 | 17.91 | | ^3B2u | 3 | 1.0849756 | 29.52369 | 238124.615 | 2.31 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2868709 | 7.80616 | 62960.892 | 0.02 | | ^1B1g | 2 | 0.7170854 | 19.51289 | 157382.057 | 0.06 | | ^1B1g | 3 | 1.4875003 | 40.47694 | 326468.582 | 93.85 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2732151 | 7.43456 | 59963.773 | 0.10 | | ^3B1g | 2 | 0.6381986 | 17.36627 | 140068.410 | 0.21 | | ^3B1g | 3 | 1.4311999 | 38.94493 | 314112.076 | 98.29 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5444110 | 14.81418 | 119484.392 | 92.80 | | ^1B1u | 2 | 0.6804845 | 18.51692 | 149349.082 | 0.06 | | ^1B1u | 3 | 0.7391771 | 20.11403 | 162230.613 | 5.01 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2032418 | 5.53049 | 44606.422 | 99.54 | | ^3B1u | 2 | 0.3229821 | 8.78879 | 70886.377 | 0.63 | | ^3B1u | 3 | 1.0569521 | 28.76113 | 231974.164 | 95.52 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2163883 | 5.88823 | 47491.749 | 77.93 | | ^1B2g | 2 | 0.6463524 | 17.58814 | 141857.950 | 19.76 | | ^1B2g | 3 | 1.1538818 | 31.39872 | 253247.791 | 0.97 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2018066 | 5.49144 | 44291.421 | 95.50 | | ^3B2g | 2 | 0.5598286 | 15.23371 | 122868.173 | 37.74 | | ^3B2g | 3 | 1.1718782 | 31.88843 | 257197.533 | 3.23 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2163883 | 5.88823 | 47491.749 | 77.93 | | ^1B3g | 2 | 0.6463524 | 17.58814 | 141857.950 | 19.76 | | ^1B3g | 3 | 1.1538818 | 31.39872 | 253247.791 | 0.97 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2018066 | 5.49144 | 44291.421 | 95.50 | | ^3B3g | 2 | 0.5598286 | 15.23371 | 122868.173 | 37.74 | | ^3B3g | 3 | 1.1718782 | 31.88843 | 257197.533 | 3.23 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3180401 | 8.65431 | 69801.733 | 0.03 | | ^1Au | 2 | 0.6804843 | 18.51692 | 149349.033 | 0.06 | | ^1Au | 3 | 1.3924394 | 37.89020 | 305605.116 | 94.95 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3207968 | 8.72932 | 70406.748 | 0.11 | | ^3Au | 2 | 0.5910723 | 16.08389 | 129725.365 | 0.21 | | ^3Au | 3 | 1.3490799 | 36.71033 | 296088.804 | 98.44 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.8159739358 2 ^1Ag -198.8073270835 3 ^1Ag -198.3901284835 1 ^3Ag -198.2216711440 2 ^3Ag -197.7504710462 3 ^3Ag -197.6716448887 1 ^1B3u -198.9659800534 2 ^1B3u -198.3788153646 3 ^1B3u -197.9459494982 1 ^3B3u -199.0055490056 2 ^3B3u -198.4436136668 3 ^3B3u -198.0178692383 1 ^1B2u -198.9659800534 2 ^1B2u -198.3788153646 3 ^1B2u -197.9459494982 1 ^3B2u -199.0055490056 2 ^3B2u -198.4436136668 3 ^3B2u -198.0178692383 1 ^1B1g -198.8159738903 2 ^1B1g -198.3857594032 3 ^1B1g -197.6153445053 1 ^3B1g -198.8296297719 2 ^3B1g -198.4646461841 3 ^3B1g -197.6716448887 1 ^1B1u -198.5584338713 2 ^1B1u -198.4223603341 3 ^1B1u -198.3636677589 1 ^3B1u -198.8996030105 2 ^3B1u -198.7798627252 3 ^3B1u -198.0458927528 1 ^1B2g -198.8864564953 2 ^1B2g -198.4564924436 3 ^1B2g -197.9489629760 1 ^3B2g -198.9010382632 2 ^3B2g -198.5430162339 3 ^3B2g -197.9309666270 1 ^1B3g -198.8864564953 2 ^1B3g -198.4564924436 3 ^1B3g -197.9489629760 1 ^3B3g -198.9010382632 2 ^3B3g -198.5430162339 3 ^3B3g -197.9309666270 1 ^1Au -198.7848047255 2 ^1Au -198.4223605545 3 ^1Au -197.7104054503 1 ^3Au -198.7820480739 2 ^3Au -198.5117725672 3 ^3Au -197.7537649578 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1536.703 287.195 Date and time (Linux) : Wed Oct 9 10:07:14 2019 Host name : nazare014.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 25 minutes 37 seconds Total wall time used in DALTON: 4 minutes 47 seconds Date and time (Linux) : Wed Oct 9 10:07:14 2019 Host name : nazare014.cluster