************************************************************************ *************** 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 10:02:57 2019 Host name : nazare020.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 2.900 ******************************************************************* *********** 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 1.45000000 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 1.4500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.4500000000 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: 1.534614 0.000000 Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.534614 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 22.370998 0.000000 1.000000 0.000000 IC 22.370998 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 22590.81 MHz ( 0.753548 cm-1) @ Nuclear repulsion energy : 27.931034482759 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 -26.384764 -1.733175 -0.796794 Huckel EHT eigenvalues for symmetry : 2 -0.786131 Huckel EHT eigenvalues for symmetry : 3 -0.786131 Huckel EHT eigenvalues for symmetry : 5 -26.383930 -1.480025 -0.591711 Huckel EHT eigenvalues for symmetry : 6 -0.673869 Huckel EHT eigenvalues for symmetry : 7 -0.673869 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 10:02:57 2019 Host name : nazare020.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 -198.605310544 1.38D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.005074 @ MULPOP F _1 0.00; F _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.663509704 2.55D-01 -5.82D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001188 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.666578466 6.79D-02 -3.07D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002691 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -198.666921442 2.18D-02 -3.43D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002095 @ MULPOP F _1 -0.00; F _2 -0.00; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -198.666948107 3.24D-03 -2.67D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002271 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -198.666948637 1.71D-04 -5.30D-07 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002250 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -198.666948638 1.74D-05 -1.60D-09 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002251 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -198.666948638 1.85D-06 -1.99D-11 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002251 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -198.666948638 2.68D-07 -2.27D-13 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.666948638444 2.68D-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 -26.44345754 -1.71572824 -0.70041035 1.49318182 1.68662493 3.57894016 3.89382913 7.59224205 2 B3u -0.78476643 1.29279292 3.77803630 3 B2u -0.78476643 1.29279292 3.77803630 4 B1g 3.89382913 5 B1u -26.44326966 -1.52662354 0.01447429 1.37181123 2.12584736 3.91566044 4.67819446 7.86410292 6 B2g -0.68181551 1.49633000 4.03516272 7 B3g -0.68181551 1.49633000 4.03516272 8 Au 3.91566044 E(LUMO) : 0.01447429 au (symmetry 5) - E(HOMO) : -0.68181551 au (symmetry 6) ------------------------------------------ gap : 0.69628980 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.027 0.007 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.666948638444 @ Nuclear repulsion: 27.931034482759 @ Electronic energy: -226.597983121203 @ Final gradient norm: 0.000000267627 Date and time (Linux) : Wed Oct 9 10:02:57 2019 Host name : nazare020.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 -0.0011 0.0080 -0.3286 0.1730 -0.0026 -0.0000 2 F :s 0.0016 0.6767 0.1619 -1.4581 0.8260 0.0542 -0.0000 3 F :s -0.0000 -0.0150 0.0157 1.8915 -0.8590 0.0551 -0.0000 4 F :pz -0.0008 -0.0659 0.6295 -0.4490 -0.9336 -0.0428 -0.0000 5 F :pz 0.0005 0.0043 0.0191 0.5867 0.9818 -0.0053 0.0000 6 F :dxx -0.0004 -0.0021 0.0039 -0.0853 0.0315 0.1754 -0.3534 7 F :dyy -0.0004 -0.0021 0.0039 -0.0853 0.0315 0.1754 0.3534 8 F :dzz -0.0006 0.0037 -0.0126 -0.0764 0.0549 -0.4248 0.0000 Orbital 8 1 F :s 0.3900 2 F :s 2.8558 3 F :s -0.8835 4 F :pz 0.0463 5 F :pz -0.0267 6 F :dxx -0.5761 7 F :dyy -0.5761 8 F :dzz -0.5589 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.6875 -0.9404 -0.0425 2 F :px -0.0081 1.0888 0.0802 3 F :dxz -0.0075 -0.0168 0.7035 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.6875 -0.9404 -0.0425 2 F :py -0.0081 1.0888 0.0802 3 F :dyz -0.0075 -0.0168 0.7035 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 F :dxy 0.7067 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7074 0.0025 -0.0034 -0.1191 0.4663 -0.0000 0.1999 2 F :s 0.0019 0.7343 -0.1848 -0.6216 1.8320 -0.0000 0.7925 3 F :s -0.0010 0.0053 -0.0835 0.5129 -2.8708 0.0000 -1.1812 4 F :pz -0.0007 0.0669 0.7214 -0.8516 -0.3712 0.0000 -0.1663 5 F :pz 0.0010 -0.0139 0.1719 1.3226 1.1088 -0.0000 0.6341 6 F :dxx -0.0003 -0.0003 -0.0015 -0.0322 0.0695 0.3537 0.2202 7 F :dyy -0.0003 -0.0003 -0.0015 -0.0322 0.0695 -0.3537 0.2202 8 F :dzz -0.0006 -0.0026 0.0047 -0.0267 0.1617 -0.0000 -0.4261 Orbital 8 1 F :s 0.3068 2 F :s 2.6065 3 F :s -0.2610 4 F :pz 0.0606 5 F :pz -0.3460 6 F :dxx -0.6223 7 F :dyy -0.6223 8 F :dzz -0.5363 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.7385 -0.9262 0.0811 2 F :px -0.0023 1.2948 -0.1453 3 F :dxz -0.0006 0.0309 0.7131 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.7385 -0.9262 0.0811 2 F :py -0.0023 1.2948 -0.1453 3 F :dyz -0.0006 0.0309 0.7131 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 F :dxy 0.7075 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 10:02:57 2019 Host name : nazare020.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 -26.4435 Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.4433 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 : -199.0792814977064324 Iter. 1: Coupled cluster CC2 energy : -199.0793219889940247 Iter. 2: Coupled cluster CC2 energy : -199.0855469623720637 Iter. 3: Coupled cluster CC2 energy : -199.0868170083885218 Iter. 4: Coupled cluster CC2 energy : -199.0868122998118395 Iter. 5: Coupled cluster CC2 energy : -199.0868154026624097 Iter. 6: Coupled cluster CC2 energy : -199.0868160066134749 Iter. 7: Coupled cluster CC2 energy : -199.0868162053939159 Iter. 8: Coupled cluster CC2 energy : -199.0868161437338699 Iter. 9: Coupled cluster CC2 energy : -199.0868161414021813 CC2 energy converged to within 0.10D-07 is -199.086816141402 Final 2-norm of the CC vector function: 3.39493678D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6669486384 Total MP2 energy: -199.0792814977 Total CC2 energy: -199.0868161414 +--------------------------------------------+ ! 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 0.9642984475 26.2398955485 2 1.3857311132 37.7076617330 3 1.3912605299 37.8581248158 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.122517693881804 @@ 1 2 -197.701085028203266 @@ 1 3 -197.695555611483599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.2399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1359 % Double Excitation Contribution : 11.8641 % ||T1||/||T2|| : 2.7256 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 | | 0.933374 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | 768 | 0.194339 | | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.228820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.187761 Printed all double excitations greater than 0.068889 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.7077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.2351 % Double Excitation Contribution : 81.7649 % ||T1||/||T2|| : 0.4722 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 | | 0.329937 | | 2 2 | 1 1 | 11 | | -0.120945 | | 3 3 | 1 1 | 13 | | -0.120945 | | 5 5 | 1 1 | 15 | | -0.201821 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.465886 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.465886 | | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.606693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.085405 Printed all double excitations greater than 0.180848 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.8581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1114 % Double Excitation Contribution : 98.8886 % ||T1||/||T2|| : 0.1060 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 | | 0.073957 | | 7 7 | 1 1 | 23 | | -0.073957 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.702958 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.702958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.021084 Printed all double excitations greater than 0.198886 -------------------------- 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 0.8763192349 23.8458593911 2 1.3570299539 36.9266634611 3 1.4279473911 38.8564250903 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.210496906515687 @@ 1 2 -197.729786187460604 @@ 1 3 -197.658868750323137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7940 % Double Excitation Contribution (+/-): 0.2255 % / 0.9805 % ||T1||/||T2|| : 9.0510 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 | | 0.986901 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.058971 | | 1 5 5 1 | 2 1 1 2 | 18 7 | (-) 906 | -0.023361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198790 Printed all double excitations greater than 0.021963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.9267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2932 % Double Excitation Contribution (+/-): 0.2721 % / 0.4348 % ||T1||/||T2|| : 11.8524 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 | | 0.618986 | | 3 3 | 1 1 | 13 | | 0.618986 | | 6 6 | 1 1 | 21 | | 0.313598 | | 7 7 | 1 1 | 23 | | 0.313598 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | -0.028985 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | -0.028985 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.037601 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.037601 | | 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | -0.017520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.199292 Printed all double excitations greater than 0.016815 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.8564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4872 % Double Excitation Contribution (+/-): 0.6094 % / 0.9034 % ||T1||/||T2|| : 8.0686 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 | | 0.674244 | | 3 3 | 1 1 | 13 | | -0.674244 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | -0.045448 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.045448 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.050714 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.050714 | | 3 2 7 6 | 1 1 1 1 | 24 22 | (-) 1044 | -0.026569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.198481 Printed all double excitations greater than 0.024599 ******************************************************************************* -------------------------- 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 0.1279743087 3.4823580836 2 1.4308163214 38.9344926542 3 1.5020309239 40.8723405666 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.958841832683362 @@ 2 2 -197.655999820050766 @@ 2 3 -197.584785217461274 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8652 % Double Excitation Contribution : 5.1348 % ||T1||/||T2|| : 4.2983 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 | | 0.970864 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.047234 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.178486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.194798 Printed all double excitations greater than 0.045320 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.9345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5515 % Double Excitation Contribution : 13.4485 % ||T1||/||T2|| : 2.5369 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 | | 0.919244 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.271973 | | 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.134741 | | 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | -0.113961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.186066 Printed all double excitations greater than 0.073344 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.8723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.3120 % Double Excitation Contribution : 74.6880 % ||T1||/||T2|| : 0.5822 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 | | 0.363424 | | 5 6 | 1 1 | 13 | | -0.170712 | | 5 6 | 2 1 | 14 | | -0.278097 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.850960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.100622 Printed all double excitations greater than 0.172844 ******************************************************************************* -------------------------- 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 0.0836267318 2.2755991305 2 1.4013321677 38.1321880208 3 1.4817905672 40.3215724423 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.003189409557223 @@ 2 2 -197.685483973711911 @@ 2 3 -197.605025574219013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7081 % Double Excitation Contribution (+/-): 0.2517 % / 1.0401 % ||T1||/||T2|| : 8.7412 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 | | 0.989236 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.027581 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.074423 | | 1 1 6 5 | 2 3 1 1 | 15 19 | (-) 1022 | -0.023533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198704 Printed all double excitations greater than 0.022732 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.1322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4853 % Double Excitation Contribution (+/-): 0.7129 % / 2.8018 % ||T1||/||T2|| : 5.2395 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 | | 0.949053 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.123243 | | 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.061437 | | 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.060611 | | 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | 0.048433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.196454 Printed all double excitations greater than 0.037495 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.3216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.7766 % Double Excitation Contribution (+/-): 0.5258 % / 43.6976 % ||T1||/||T2|| : 1.1231 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 | | -0.602380 | | 5 6 | 1 1 | 13 | | 0.207996 | | 5 6 | 2 1 | 14 | | 0.353398 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.653639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.149367 Printed all double excitations greater than 0.133001 ******************************************************************************* -------------------------- 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 0.1279743087 3.4823580836 2 1.4308163214 38.9344926542 3 1.5020309239 40.8723405666 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.958841832683362 @@ 3 2 -197.655999820050766 @@ 3 3 -197.584785217461274 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8652 % Double Excitation Contribution : 5.1348 % ||T1||/||T2|| : 4.2983 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 | | 0.970864 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.178486 | | 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.047234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.194798 Printed all double excitations greater than 0.045320 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.9345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5515 % Double Excitation Contribution : 13.4485 % ||T1||/||T2|| : 2.5369 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 | | 0.919244 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.134741 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.271973 | | 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | -0.113961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.186066 Printed all double excitations greater than 0.073344 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.8723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.3120 % Double Excitation Contribution : 74.6880 % ||T1||/||T2|| : 0.5822 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 | | 0.363424 | | 5 7 | 1 1 | 14 | | -0.170712 | | 5 7 | 2 1 | 15 | | -0.278097 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.850960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.100622 Printed all double excitations greater than 0.172844 ******************************************************************************* -------------------------- 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 0.0836267318 2.2755991305 2 1.4013321677 38.1321880208 3 1.4817905672 40.3215724423 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.003189409557223 @@ 3 2 -197.685483973711911 @@ 3 3 -197.605025574219013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7081 % Double Excitation Contribution (+/-): 0.2517 % / 1.0401 % ||T1||/||T2|| : 8.7412 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 | | 0.989236 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.074423 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.027581 | | 7 1 1 5 | 2 5 1 1 | 2 21 | (-) 1047 | -0.023533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198704 Printed all double excitations greater than 0.022732 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.1322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4853 % Double Excitation Contribution (+/-): 0.7129 % / 2.8018 % ||T1||/||T2|| : 5.2395 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 | | 0.949053 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.061437 | | 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.060611 | | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.123243 | | 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | 0.048433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.196454 Printed all double excitations greater than 0.037495 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.3216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.7766 % Double Excitation Contribution (+/-): 0.5258 % / 43.6976 % ||T1||/||T2|| : 1.1231 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 | | -0.602380 | | 5 7 | 1 1 | 14 | | 0.207996 | | 5 7 | 2 1 | 15 | | 0.353398 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.653639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.149367 Printed all double excitations greater than 0.133001 ******************************************************************************* -------------------------- 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 1.3912604212 37.8581218587 2 1.4675770305 39.9348024354 3 1.4737470954 40.1026984412 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.695555720155653 @@ 4 2 -197.619239110873423 @@ 4 3 -197.613069046004028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.8581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5590 % Double Excitation Contribution : 99.4410 % ||T1||/||T2|| : 0.0750 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 | | 0.052453 | | 7 6 | 1 1 | 8 | | 0.052454 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.997046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.014954 Printed all double excitations greater than 0.199440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.9348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8106 % Double Excitation Contribution : 6.1894 % ||T1||/||T2|| : 3.8932 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 | | -0.684253 | | 3 2 | 1 1 | 3 | | 0.684208 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.072820 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.072823 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.130087 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.130093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.193712 Printed all double excitations greater than 0.049757 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.1027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7290 % Double Excitation Contribution : 8.2710 % ||T1||/||T2|| : 3.3302 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 | | 0.676737 | | 3 2 | 1 1 | 3 | | 0.676510 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.108641 | | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.081382 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.081402 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.137559 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.137591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.191550 Printed all double excitations greater than 0.057519 ******************************************************************************* -------------------------- 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 1.3912198062 37.8570166674 2 1.4279488263 38.8564641436 3 1.4667216566 39.9115265258 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.695596335188242 @@ 4 2 -197.658867315138423 @@ 4 3 -197.620094484839285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.8570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3965 % Double Excitation Contribution (+/-): 0.0188 % / 97.5847 % ||T1||/||T2|| : 0.1567 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 | | -0.107741 | | 7 6 | 1 1 | 8 | | 0.107741 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.987717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.030962 Printed all double excitations greater than 0.197589 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.8565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4871 % Double Excitation Contribution (+/-): 0.6095 % / 0.9034 % ||T1||/||T2|| : 8.0683 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 | | 0.674245 | | 3 2 | 1 1 | 3 | | 0.674252 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.045451 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.045450 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.050715 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.050712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.198481 Printed all double excitations greater than 0.024600 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.9115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9604 % Double Excitation Contribution (+/-): 1.1475 % / 1.8921 % ||T1||/||T2|| : 5.6479 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 | | -0.695711 | | 3 2 | 1 1 | 3 | | 0.695674 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.060130 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.060128 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.052860 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | -0.035433 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | 0.037135 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.035431 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.037134 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.066207 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.066204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.196937 Printed all double excitations greater than 0.034869 ******************************************************************************* -------------------------- 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 0.5423086784 14.7569698084 2 1.1244565652 30.5980196236 3 1.3827937058 37.6277308127 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.544507463001310 @@ 5 2 -197.962359576183815 @@ 5 3 -197.704022435564696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1074 % Double Excitation Contribution : 2.8926 % ||T1||/||T2|| : 5.7940 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 | | 0.958327 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.057161 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.087776 | | 7 1 3 1 | 1 1 1 1 | 15 1 | 15 | 0.052220 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.038772 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.038772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.197086 Printed all double excitations greater than 0.034015 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.5980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5159 % Double Excitation Contribution : 12.4841 % ||T1||/||T2|| : 2.6477 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 | | 0.918719 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.277482 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.102777 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.102777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.187100 Printed all double excitations greater than 0.070666 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.6277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7401 % Double Excitation Contribution : 6.2599 % ||T1||/||T2|| : 3.8697 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 | | -0.684421 | | 3 7 | 1 1 | 24 | | 0.684421 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | -0.113856 | | 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.113856 | | 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | 0.075816 | | 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | -0.075816 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.061887 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.061887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.193639 Printed all double excitations greater than 0.050039 ******************************************************************************* -------------------------- 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 0.1732830620 4.7152719780 2 1.0417970674 28.3487402711 3 1.2852678824 34.9739181613 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.913533079370808 @@ 5 2 -198.045019073957178 @@ 5 3 -197.801548258978727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6202 % Double Excitation Contribution (+/-): 0.0964 % / 0.2835 % ||T1||/||T2|| : 16.1948 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 | | 0.993118 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | 0.020623 | | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.014389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199620 Printed all double excitations greater than 0.012326 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.3487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7327 % Double Excitation Contribution (+/-): 0.2186 % / 1.0487 % ||T1||/||T2|| : 8.8266 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 | | -0.982768 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.062976 | | 1 1 5 1 | 5 1 1 2 | 21 6 | (-) 146 | -0.023741 | | 1 6 5 6 | 3 1 1 1 | 19 21 | (-) 519 | 0.024904 | | 1 7 5 7 | 1 1 1 1 | 17 23 | (-) 567 | 0.024904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198729 Printed all double excitations greater than 0.022515 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.9739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7230 % Double Excitation Contribution (+/-): 0.5235 % / 0.7535 % ||T1||/||T2|| : 8.7927 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 | | 0.669912 | | 3 7 | 1 1 | 24 | | 0.669912 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | 0.044901 | | 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | 0.044901 | | 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | -0.024566 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | -0.024566 | | 6 1 1 2 | 1 1 2 1 | 3 5 | (+) 679 | -0.037513 | | 7 1 1 3 | 1 1 2 1 | 3 6 | (+) 1059 | -0.037513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.198719 Printed all double excitations greater than 0.022601 ******************************************************************************* -------------------------- 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 0.2196740336 5.9776345298 2 1.3982355534 38.0479248607 3 1.5323033583 41.6960954098 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.867142107781603 @@ 6 2 -197.688580587962718 @@ 6 3 -197.554512783069185 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4263 % Double Excitation Contribution : 6.5737 % ||T1||/||T2|| : 3.7699 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 | | 0.963737 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.210484 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.055660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.193315 Printed all double excitations greater than 0.051279 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.0479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.1344 % Double Excitation Contribution : 77.8656 % ||T1||/||T2|| : 0.5332 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 | | 0.390422 | | 5 2 | 1 1 | 5 | | -0.175618 | | 5 2 | 2 1 | 6 | | 0.174616 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.880041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.094094 Printed all double excitations greater than 0.176483 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.6961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0615 % Double Excitation Contribution : 10.9385 % ||T1||/||T2|| : 2.8534 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 | | 0.934019 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.109691 | | 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.200418 | | 1 1 5 2 | 3 1 1 1 | 19 5 | 119 | -0.137774 | | 1 1 5 2 | 4 1 1 1 | 20 5 | 120 | -0.072816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.188745 Printed all double excitations greater than 0.066147 ******************************************************************************* -------------------------- 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 0.1868372875 5.0841012156 2 1.3752866435 37.4234532549 3 1.4937560807 40.6471706282 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.899978853877400 @@ 6 2 -197.711529497908202 @@ 6 3 -197.593060060689311 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5042 % Double Excitation Contribution (+/-): 0.2428 % / 1.2530 % ||T1||/||T2|| : 8.1150 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 | | 0.988441 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.086026 | | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.027926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198499 Printed all double excitations greater than 0.024461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.4235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.8040 % Double Excitation Contribution (+/-): 0.1302 % / 47.0657 % ||T1||/||T2|| : 1.0577 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 | | 0.629526 | | 5 2 | 1 1 | 5 | | -0.198294 | | 5 2 | 2 1 | 6 | | 0.272027 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.683741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.145333 Printed all double excitations greater than 0.137399 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.6472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1484 % Double Excitation Contribution (+/-): 0.3330 % / 1.5185 % ||T1||/||T2|| : 7.2807 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 | | 0.561164 | | 5 2 | 2 1 | 6 | | 0.798692 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.089826 | | 5 1 1 2 | 3 2 1 1 | 3 6 | (+) 128 | 0.037998 | | 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | 0.035522 | | 1 1 5 2 | 4 1 1 1 | 20 5 | (-) 120 | -0.028851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198140 Printed all double excitations greater than 0.027215 ******************************************************************************* -------------------------- 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 0.2196740336 5.9776345298 2 1.3982355534 38.0479248607 3 1.5323033583 41.6960954098 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.867142107781603 @@ 7 2 -197.688580587962747 @@ 7 3 -197.554512783069157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4263 % Double Excitation Contribution : 6.5737 % ||T1||/||T2|| : 3.7699 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 | | 0.963737 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.210484 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.055660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.193315 Printed all double excitations greater than 0.051279 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.0479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.1344 % Double Excitation Contribution : 77.8656 % ||T1||/||T2|| : 0.5332 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 | | 0.390422 | | 5 3 | 1 1 | 6 | | -0.175618 | | 5 3 | 2 1 | 7 | | 0.174616 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.880041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.094094 Printed all double excitations greater than 0.176483 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.6961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0615 % Double Excitation Contribution : 10.9385 % ||T1||/||T2|| : 2.8534 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 | | 0.934019 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 20 5 | 120 | -0.137774 | | 1 4 5 2 | 5 1 1 1 | 21 5 | 121 | -0.072816 | | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.109691 | | 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.200418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.188745 Printed all double excitations greater than 0.066147 ******************************************************************************* -------------------------- 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 0.1868372875 5.0841012156 2 1.3752866435 37.4234532549 3 1.4937560807 40.6471706282 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.899978853877400 @@ 7 2 -197.711529497908202 @@ 7 3 -197.593060060689311 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5042 % Double Excitation Contribution (+/-): 0.2428 % / 1.2530 % ||T1||/||T2|| : 8.1150 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 | | 0.988441 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.086026 | | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.027926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198499 Printed all double excitations greater than 0.024461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.4235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.8040 % Double Excitation Contribution (+/-): 0.1302 % / 47.0657 % ||T1||/||T2|| : 1.0577 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 | | 0.629526 | | 5 3 | 1 1 | 6 | | -0.198294 | | 5 3 | 2 1 | 7 | | 0.272027 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.683741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.145333 Printed all double excitations greater than 0.137399 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.6472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1484 % Double Excitation Contribution (+/-): 0.3330 % / 1.5185 % ||T1||/||T2|| : 7.2807 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 | | 0.561164 | | 5 3 | 2 1 | 7 | | 0.798692 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 5 1 1 1 | 21 5 | (-) 121 | -0.028851 | | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.089826 | | 5 1 1 3 | 4 1 1 1 | 4 6 | (+) 129 | 0.037998 | | 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | 0.035522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198140 Printed all double excitations greater than 0.027215 ******************************************************************************* -------------------------- 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 1.3761131633 37.4459440019 2 1.3827946923 37.6277576558 3 1.4955306274 40.6954584996 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.710702978141967 @@ 8 2 -197.704021449096018 @@ 8 3 -197.591285514014118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.4459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1728 % Double Excitation Contribution : 5.8272 % ||T1||/||T2|| : 4.0201 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 | | -0.685466 | | 3 6 | 1 1 | 8 | | 0.685581 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.073386 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.111785 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.111766 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.073399 | | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.055097 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.055107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.194085 Printed all double excitations greater than 0.048279 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.6278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7402 % Double Excitation Contribution : 6.2598 % ||T1||/||T2|| : 3.8697 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 | | 0.684366 | | 3 6 | 1 1 | 8 | | 0.684476 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.075810 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.113862 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.113846 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.075821 | | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.061883 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.061892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.193639 Printed all double excitations greater than 0.050039 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.6955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9943 % Double Excitation Contribution : 99.0057 % ||T1||/||T2|| : 0.1002 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 | | 0.051783 | | 3 6 | 1 1 | 8 | | -0.060939 | | 6 3 | 1 1 | 5 | | 0.044793 | | 7 2 | 1 1 | 3 | | -0.038340 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.646441 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.756335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.019943 Printed all double excitations greater than 0.199003 ******************************************************************************* -------------------------- 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 1.3409507833 36.4891269701 2 1.3764787599 37.4558923913 3 1.4950291908 40.6818137152 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.745865358137166 @@ 8 2 -197.710337381545600 @@ 8 3 -197.591786950629114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.4891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0983 % Double Excitation Contribution (+/-): 0.7625 % / 1.1392 % ||T1||/||T2|| : 7.1822 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 | | 0.693458 | | 3 6 | 1 1 | 8 | | 0.693427 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.029951 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.031112 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.051148 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.051149 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.029947 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.031108 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.046940 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.046944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198089 Printed all double excitations greater than 0.027580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.4559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4849 % Double Excitation Contribution (+/-): 0.9750 % / 1.5401 % ||T1||/||T2|| : 6.2258 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 | | -0.697334 | | 3 6 | 1 1 | 8 | | 0.697376 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.035477 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.037133 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.056710 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | -0.056710 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.035475 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.037130 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.052219 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | 0.052218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.197469 Printed all double excitations greater than 0.031718 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.6818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3549 % Double Excitation Contribution (+/-): 0.0060 % / 96.6390 % ||T1||/||T2|| : 0.1863 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 | | -0.069555 | | 3 6 | 1 1 | 8 | | -0.069550 | | 6 3 | 1 1 | 5 | | -0.108615 | | 7 2 | 1 1 | 3 | | -0.108623 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.695112 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.695050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.036633 Printed all double excitations greater than 0.196616 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 : -199.0868161414021813 Iter. 1: Coupled cluster CCSD energy : -199.0755106682962889 Iter. 2: Coupled cluster CCSD energy : -199.0848637870753066 Iter. 3: Coupled cluster CCSD energy : -199.0883029644705573 Iter. 4: Coupled cluster CCSD energy : -199.0887607264867256 Iter. 5: Coupled cluster CCSD energy : -199.0888552965307952 Iter. 6: Coupled cluster CCSD energy : -199.0888029988566643 Iter. 7: Coupled cluster CCSD energy : -199.0888146863072734 Iter. 8: Coupled cluster CCSD energy : -199.0888084238203248 Iter. 9: Coupled cluster CCSD energy : -199.0888073753798153 Iter. 10: Coupled cluster CCSD energy : -199.0888073062856449 Iter. 11: Coupled cluster CCSD energy : -199.0888070698090360 Iter. 12: Coupled cluster CCSD energy : -199.0888070936164524 Iter. 13: Coupled cluster CCSD energy : -199.0888070685319633 Iter. 14: Coupled cluster CCSD energy : -199.0888070742678053 CCSD energy converged to within 0.10D-07 is -199.088807074268 Final 2-norm of the CC vector function: 2.99500289D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6669486384 Total RSTAR energy: -199.0868161414 Total CCSD energy: -199.0888070743 +--------------------------------------------+ ! 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 0.3419452012 9.3048022480 2 0.3466520209 9.4328813289 3 0.7644407825 20.8014918379 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.746861873088648 @@ 1 2 -198.742155053328872 @@ 1 3 -198.324366291784287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0513 % Double Excitation Contribution : 99.9487 % ||T1||/||T2|| : 0.0227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.008002 | | 3 3 | 1 1 | 13 | | 0.008002 | | 6 6 | 1 1 | 21 | | 0.012547 | | 6 6 | 2 1 | 22 | | 0.005210 | | 7 7 | 1 1 | 23 | | -0.012547 | | 7 7 | 2 1 | 24 | | -0.005210 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.587005 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.587005 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.380178 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.380178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.004530 Printed all double excitations greater than 0.199949 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1530 % Double Excitation Contribution : 99.8470 % ||T1||/||T2|| : 0.0391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.008501 | | 3 3 | 1 1 | 13 | | 0.008501 | | 5 5 | 1 1 | 15 | | 0.031329 | | 6 6 | 1 1 | 21 | | -0.012594 | | 7 7 | 1 1 | 23 | | -0.012594 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.579021 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.579021 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.391010 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.391010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.007822 Printed all double excitations greater than 0.199847 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.7725 % Double Excitation Contribution : 71.2275 % ||T1||/||T2|| : 0.6356 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 | | 0.122651 | | 5 5 | 1 1 | 15 | | 0.517492 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.756950 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.187564 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.187564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.107280 Printed all double excitations greater than 0.168793 -------------------------- 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 0.8678189825 23.6145557585 2 1.3493803395 36.7185068635 3 1.4282681107 38.8651523158 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.220988091732778 @@ 1 2 -197.739426734769637 @@ 1 3 -197.660538963541285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.6146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1414 % Double Excitation Contribution (+/-): 0.1317 % / 1.7269 % ||T1||/||T2|| : 7.2666 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 | | 0.983429 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.094138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198133 Printed all double excitations greater than 0.027266 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.7185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9657 % Double Excitation Contribution (+/-): 0.1230 % / 0.9114 % ||T1||/||T2|| : 9.7818 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 | | 0.589738 | | 3 3 | 1 1 | 13 | | 0.589738 | | 6 6 | 1 1 | 21 | | 0.363138 | | 7 7 | 1 1 | 23 | | 0.363138 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.038428 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.038428 | | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.029080 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.035879 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.035879 | | 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.023394 | | 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.023394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198963 Printed all double excitations greater than 0.020340 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.8652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7710 % Double Excitation Contribution (+/-): 0.1509 % / 1.0781 % ||T1||/||T2|| : 8.9648 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 | | 0.630061 | | 3 3 | 1 1 | 13 | | -0.630061 | | 6 6 | 1 1 | 21 | | 0.311031 | | 7 7 | 1 1 | 23 | | -0.311031 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.041086 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.041086 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.043453 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.043453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.198767 Printed all double excitations greater than 0.022172 ******************************************************************************* -------------------------- 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 0.1196712145 3.2564193962 2 0.7738919467 21.0586710994 3 1.2272041371 33.3939232781 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.969135859784615 @@ 2 2 -198.314915127538995 @@ 2 3 -197.861602937190526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1905 % Double Excitation Contribution : 9.8095 % ||T1||/||T2|| : 3.0322 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 | | 0.946661 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.282866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.189937 Printed all double excitations greater than 0.062640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.9317 % Double Excitation Contribution : 91.0683 % ||T1||/||T2|| : 0.3132 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 | | 0.092721 | | 5 6 | 1 1 | 13 | | -0.277848 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.919436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.059772 Printed all double excitations greater than 0.190859 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.3939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9453 % Double Excitation Contribution : 99.0547 % ||T1||/||T2|| : 0.0977 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 | | 0.066824 | | 5 6 | 1 1 | 13 | | -0.045209 | | 5 6 | 3 1 | 15 | | -0.042427 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.797761 | | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.562939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.019445 Printed all double excitations greater than 0.199052 ******************************************************************************* -------------------------- 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 0.0805365084 2.1915098728 2 0.7080008285 19.2656825663 3 1.1730607261 31.9206061183 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.008270565874000 @@ 2 2 -198.380806245730241 @@ 2 3 -197.915746348212991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0384 % Double Excitation Contribution (+/-): 0.1320 % / 1.8296 % ||T1||/||T2|| : 7.0696 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 | | 0.985713 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.114424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198029 Printed all double excitations greater than 0.028011 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.3286 % Double Excitation Contribution (+/-): 1.4984 % / 79.1730 % ||T1||/||T2|| : 0.4895 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 | | -0.178548 | | 5 6 | 1 1 | 13 | | 0.389183 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.862801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.087928 Printed all double excitations greater than 0.179635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.9206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6036 % Double Excitation Contribution (+/-): 0.5208 % / 96.8756 % ||T1||/||T2|| : 0.1635 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 | | -0.096933 | | 5 6 | 1 1 | 13 | | 0.077657 | | 5 6 | 3 1 | 15 | | 0.085004 | | 5 6 | 5 1 | 17 | | -0.040943 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.872110 | | 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | -0.422593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.032271 Printed all double excitations greater than 0.197379 ******************************************************************************* -------------------------- 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 0.1196712145 3.2564193962 2 0.7738919467 21.0586710994 3 1.2272041371 33.3939232781 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.969135859784615 @@ 3 2 -198.314915127538995 @@ 3 3 -197.861602937190526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1905 % Double Excitation Contribution : 9.8095 % ||T1||/||T2|| : 3.0322 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 | | 0.946661 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.282866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.189937 Printed all double excitations greater than 0.062640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.9317 % Double Excitation Contribution : 91.0683 % ||T1||/||T2|| : 0.3132 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 | | 0.092721 | | 5 7 | 1 1 | 14 | | -0.277848 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.919436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.059772 Printed all double excitations greater than 0.190859 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.3939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9453 % Double Excitation Contribution : 99.0547 % ||T1||/||T2|| : 0.0977 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 | | 0.066824 | | 5 7 | 1 1 | 14 | | -0.045209 | | 5 7 | 3 1 | 16 | | -0.042427 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.797761 | | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.562939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.019445 Printed all double excitations greater than 0.199052 ******************************************************************************* -------------------------- 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 0.0805365084 2.1915098728 2 0.7080008285 19.2656825663 3 1.1730607261 31.9206061183 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.008270565874028 @@ 3 2 -198.380806245730213 @@ 3 3 -197.915746348212963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0384 % Double Excitation Contribution (+/-): 0.1320 % / 1.8296 % ||T1||/||T2|| : 7.0696 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 | | 0.985713 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.114424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198029 Printed all double excitations greater than 0.028011 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.3286 % Double Excitation Contribution (+/-): 1.4984 % / 79.1730 % ||T1||/||T2|| : 0.4895 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 | | -0.178548 | | 5 7 | 1 1 | 14 | | 0.389183 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.862801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.087928 Printed all double excitations greater than 0.179635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.9206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6036 % Double Excitation Contribution (+/-): 0.5208 % / 96.8756 % ||T1||/||T2|| : 0.1635 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 | | -0.096933 | | 5 7 | 1 1 | 14 | | 0.077657 | | 5 7 | 3 1 | 16 | | 0.085004 | | 5 7 | 5 1 | 18 | | -0.040943 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.872110 | | 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | -0.422593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.032271 Printed all double excitations greater than 0.197379 ******************************************************************************* -------------------------- 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 0.3419439733 9.3047688365 2 0.8534647131 23.2239562181 3 1.4823888765 40.3378532676 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.746863100940089 @@ 4 2 -198.235342361156540 @@ 4 3 -197.606418197745683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0259 % Double Excitation Contribution : 99.9741 % ||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 3 | 1 1 | 5 | | -0.005684 | | 3 2 | 1 1 | 3 | | -0.005684 | | 6 7 | 1 1 | 10 | | 0.008911 | | 6 7 | 2 1 | 11 | | 0.003703 | | 7 6 | 1 1 | 8 | | 0.008911 | | 7 6 | 2 1 | 9 | | 0.003703 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.834292 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.540335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.003218 Printed all double excitations greater than 0.199974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1200 % Double Excitation Contribution : 99.8800 % ||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 | | 0.019721 | | 3 2 | 1 1 | 3 | | 0.019721 | | 6 7 | 1 1 | 10 | | 0.013368 | | 7 6 | 1 1 | 8 | | 0.013368 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.523496 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.819294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.006929 Printed all double excitations greater than 0.199880 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.3379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6915 % Double Excitation Contribution : 4.3085 % ||T1||/||T2|| : 4.7128 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 | | -0.655411 | | 3 2 | 1 1 | 3 | | 0.655411 | | 6 7 | 1 1 | 10 | | -0.221105 | | 7 6 | 1 1 | 8 | | 0.221105 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.054578 | | 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.054578 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.107340 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.107340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.195644 Printed all double excitations greater than 0.041514 ******************************************************************************* -------------------------- 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 3 1.49957490D+00 8.24017969D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.37756170 2 1.43858257 3 1.49957490 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.08240180 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3342254908 9.0947382428 2 0.7700942924 20.9553316697 3 1.4282681110 38.8651523223 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.754581583473339 @@ 4 2 -198.318712781821120 @@ 4 3 -197.660538963302173 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1017 % Double Excitation Contribution (+/-): 0.0372 % / 99.8612 % ||T1||/||T2|| : 0.0319 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 | | 0.009803 | | 3 2 | 1 1 | 3 | | -0.009803 | | 6 7 | 1 1 | 10 | | -0.018432 | | 6 7 | 2 1 | 11 | | -0.007680 | | 7 6 | 1 1 | 8 | | 0.018432 | | 7 6 | 2 1 | 9 | | 0.007680 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.856751 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.502049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.006377 Printed all double excitations greater than 0.199898 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4171 % Double Excitation Contribution (+/-): 0.0659 % / 99.5170 % ||T1||/||T2|| : 0.0647 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 | | -0.037298 | | 3 2 | 1 1 | 3 | | 0.037298 | | 6 7 | 1 1 | 10 | | -0.023835 | | 7 6 | 1 1 | 8 | | 0.023835 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.483974 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.841656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.012916 Printed all double excitations greater than 0.199583 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.8652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7710 % Double Excitation Contribution (+/-): 0.1509 % / 1.0781 % ||T1||/||T2|| : 8.9648 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 | | 0.630061 | | 3 2 | 1 1 | 3 | | 0.630061 | | 6 7 | 1 1 | 10 | | 0.311031 | | 7 6 | 1 1 | 8 | | 0.311031 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.041086 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.041086 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.043453 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.043453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.198767 Printed all double excitations greater than 0.022172 ******************************************************************************* -------------------------- 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 0.5426231752 14.7655277013 2 0.8295630400 22.5735586068 3 0.8643096896 23.5190630402 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.546183899077391 @@ 5 2 -198.259244034305851 @@ 5 3 -198.224497384665000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0270 % Double Excitation Contribution : 5.9730 % ||T1||/||T2|| : 3.9676 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 | | 0.940250 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.086587 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.135134 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.092592 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.092592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.193935 Printed all double excitations greater than 0.048879 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1249 % Double Excitation Contribution : 99.8751 % ||T1||/||T2|| : 0.0354 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 | | 0.020149 | | 3 7 | 1 1 | 24 | | -0.020149 | | 6 2 | 1 1 | 13 | | 0.013632 | | 7 3 | 1 1 | 15 | | -0.013632 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.686880 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.686880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.007067 Printed all double excitations greater than 0.199875 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.9476 % Double Excitation Contribution : 93.0524 % ||T1||/||T2|| : 0.2732 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 | | -0.250747 | | 5 1 | 1 2 | 7 | | -0.073483 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.650046 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.650046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.052717 Printed all double excitations greater than 0.192927 ******************************************************************************* -------------------------- 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 0.1641229999 4.4660140067 2 0.3652808976 9.9397988494 3 1.0255549399 27.9067694985 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.924684074412994 @@ 5 2 -198.723526176659078 @@ 5 3 -198.063252134349938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5844 % Double Excitation Contribution (+/-): 0.0892 % / 0.3264 % ||T1||/||T2|| : 15.4799 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 | | 0.992768 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.013734 | | 5 1 1 1 | 1 4 2 2 | 7 9 | (-) 207 | 0.013029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.199584 Printed all double excitations greater than 0.012893 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2988 % Double Excitation Contribution (+/-): 0.0361 % / 99.6650 % ||T1||/||T2|| : 0.0547 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 | | -0.017558 | | 3 7 | 1 1 | 24 | | -0.017558 | | 5 1 | 1 1 | 1 | | -0.018375 | | 5 1 | 1 2 | 7 | | -0.039204 | | 6 2 | 1 1 | 13 | | 0.012980 | | 7 3 | 1 1 | 15 | | 0.012980 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.702334 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.702334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.010933 Printed all double excitations greater than 0.199701 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0547 % Double Excitation Contribution (+/-): 0.1102 % / 2.8351 % ||T1||/||T2|| : 5.7404 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 | | -0.974687 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.140595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197033 Printed all double excitations greater than 0.034324 ******************************************************************************* -------------------------- 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 0.1930281349 5.2525627410 2 0.7007326536 19.0679054644 3 1.2139321964 33.0327754001 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.895778939408871 @@ 6 2 -198.388074420711717 @@ 6 3 -197.874874877902869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.0792 % Double Excitation Contribution : 16.9208 % ||T1||/||T2|| : 2.2158 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 | | 0.908834 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.387082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.182296 Printed all double excitations greater than 0.082270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.7894 % Double Excitation Contribution : 83.2106 % ||T1||/||T2|| : 0.4492 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 | | 0.097062 | | 5 2 | 1 1 | 5 | | -0.393713 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.882423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.081950 Printed all double excitations greater than 0.182440 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0968 % Double Excitation Contribution : 98.9032 % ||T1||/||T2|| : 0.1053 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 | | -0.022063 | | 1 6 | 2 1 | 15 | | 0.082855 | | 5 2 | 1 1 | 5 | | -0.042284 | | 5 2 | 3 1 | 7 | | -0.032023 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.683079 | | 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | 0.708557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.020946 Printed all double excitations greater than 0.198900 ******************************************************************************* -------------------------- 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 0.1749315674 4.7601300919 2 0.6191645641 16.8483248421 3 1.2354970026 33.6195836291 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.913875506833563 @@ 6 2 -198.469642510197332 @@ 6 3 -197.853310071627504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7259 % Double Excitation Contribution (+/-): 0.1085 % / 3.1656 % ||T1||/||T2|| : 5.4354 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 | | 0.979524 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.163704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.196699 Printed all double excitations greater than 0.036189 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.4556 % Double Excitation Contribution (+/-): 1.1121 % / 65.4323 % ||T1||/||T2|| : 0.7091 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 | | 0.181781 | | 5 2 | 1 1 | 5 | | -0.541342 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.784022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.115682 Printed all double excitations greater than 0.163150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.6196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1124 % Double Excitation Contribution (+/-): 0.5767 % / 95.3109 % ||T1||/||T2|| : 0.2071 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 | | -0.054900 | | 1 6 | 2 1 | 15 | | 0.167608 | | 5 2 | 1 1 | 5 | | -0.042267 | | 5 2 | 3 1 | 7 | | -0.064463 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.645820 | | 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | -0.717103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.040558 Printed all double excitations greater than 0.195844 ******************************************************************************* -------------------------- 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 0.1930281349 5.2525627410 2 0.7007326536 19.0679054644 3 1.2139321964 33.0327754001 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.895778939408871 @@ 7 2 -198.388074420711746 @@ 7 3 -197.874874877902869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.0792 % Double Excitation Contribution : 16.9208 % ||T1||/||T2|| : 2.2158 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 | | 0.908834 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.387082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.182296 Printed all double excitations greater than 0.082270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.7894 % Double Excitation Contribution : 83.2106 % ||T1||/||T2|| : 0.4492 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 | | 0.097062 | | 5 3 | 1 1 | 6 | | -0.393713 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.882423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.081950 Printed all double excitations greater than 0.182440 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0968 % Double Excitation Contribution : 98.9032 % ||T1||/||T2|| : 0.1053 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 | | -0.022063 | | 1 7 | 2 1 | 16 | | 0.082855 | | 5 3 | 1 1 | 6 | | -0.042284 | | 5 3 | 3 1 | 8 | | -0.032023 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.683079 | | 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | 0.708557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.020946 Printed all double excitations greater than 0.198900 ******************************************************************************* -------------------------- 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 0.1749315674 4.7601300919 2 0.6191645641 16.8483248421 3 1.2354970026 33.6195836291 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.913875506833563 @@ 7 2 -198.469642510197332 @@ 7 3 -197.853310071627504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7259 % Double Excitation Contribution (+/-): 0.1085 % / 3.1656 % ||T1||/||T2|| : 5.4354 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 | | 0.979524 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.163704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.196699 Printed all double excitations greater than 0.036189 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.4556 % Double Excitation Contribution (+/-): 1.1121 % / 65.4323 % ||T1||/||T2|| : 0.7091 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 | | 0.181781 | | 5 3 | 1 1 | 6 | | -0.541342 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.784022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.115682 Printed all double excitations greater than 0.163150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.6196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1124 % Double Excitation Contribution (+/-): 0.5767 % / 95.3109 % ||T1||/||T2|| : 0.2071 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 | | -0.054900 | | 1 7 | 2 1 | 16 | | 0.167608 | | 5 3 | 1 1 | 6 | | -0.042267 | | 5 3 | 3 1 | 8 | | -0.064463 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.645820 | | 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | -0.717103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.040558 Printed all double excitations greater than 0.195844 ******************************************************************************* -------------------------- 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 0.3613729598 9.8334584522 2 0.8295629885 22.5735572069 3 1.3972530971 38.0211908649 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.727434114468878 @@ 8 2 -198.259244085749714 @@ 8 3 -197.691553977125409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0279 % Double Excitation Contribution : 99.9721 % ||T1||/||T2|| : 0.0167 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 | | -0.008874 | | 3 6 | 1 1 | 8 | | 0.008874 | | 6 3 | 1 1 | 5 | | 0.006552 | | 7 2 | 1 1 | 3 | | -0.006551 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.703476 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.703476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.003340 Printed all double excitations greater than 0.199972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1248 % Double Excitation Contribution : 99.8752 % ||T1||/||T2|| : 0.0354 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 | | -0.020149 | | 3 6 | 1 1 | 8 | | -0.020149 | | 6 3 | 1 1 | 5 | | -0.013631 | | 7 2 | 1 1 | 3 | | -0.013629 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.686879 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.686879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.007067 Printed all double excitations greater than 0.199875 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.0212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0679 % Double Excitation Contribution : 3.9321 % ||T1||/||T2|| : 4.9428 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 | | -0.683990 | | 3 6 | 1 1 | 8 | | 0.683878 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.041858 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.095468 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.095481 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.041852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.196028 Printed all double excitations greater than 0.039659 ******************************************************************************* -------------------------- 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 0.3636282687 9.8948285301 2 0.7407963182 20.1580932350 3 1.3540742115 36.8462336189 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.725178805534000 @@ 8 2 -198.348010756101189 @@ 8 3 -197.734732862733239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1104 % Double Excitation Contribution (+/-): 0.0361 % / 99.8535 % ||T1||/||T2|| : 0.0332 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 | | 0.017592 | | 3 6 | 1 1 | 8 | | 0.017592 | | 6 3 | 1 1 | 5 | | -0.013014 | | 7 2 | 1 1 | 3 | | -0.013014 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.703064 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.703064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.006644 Printed all double excitations greater than 0.199890 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4230 % Double Excitation Contribution (+/-): 0.0673 % / 99.5098 % ||T1||/||T2|| : 0.0652 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 | | 0.036599 | | 3 6 | 1 1 | 8 | | -0.036599 | | 6 3 | 1 1 | 5 | | 0.025471 | | 7 2 | 1 1 | 3 | | -0.025471 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.685604 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.685604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.013007 Printed all double excitations greater than 0.199577 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.8462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7984 % Double Excitation Contribution (+/-): 0.2788 % / 0.9228 % ||T1||/||T2|| : 9.0678 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 | | 0.681705 | | 3 6 | 1 1 | 8 | | 0.681705 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.044168 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.044169 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.028492 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (-) 354 | 0.023510 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.028492 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (-) 734 | 0.023510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021923 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 : -199.0888070742678053 Iter. 1: Coupled cluster CC3 energy : -199.1000926528891171 Iter. 2: Coupled cluster CC3 energy : -199.0993295934904097 Iter. 3: Coupled cluster CC3 energy : -199.1007845569243671 Iter. 4: Coupled cluster CC3 energy : -199.1009203310468649 Iter. 5: Coupled cluster CC3 energy : -199.1008752940606144 Iter. 6: Coupled cluster CC3 energy : -199.1009016903993256 Iter. 7: Coupled cluster CC3 energy : -199.1008951598003591 Iter. 8: Coupled cluster CC3 energy : -199.1008970392369122 Iter. 9: Coupled cluster CC3 energy : -199.1008964752109591 Iter. 10: Coupled cluster CC3 energy : -199.1008962814673566 Iter. 11: Coupled cluster CC3 energy : -199.1008962452580988 Iter. 12: Coupled cluster CC3 energy : -199.1008962833578266 Iter. 13: Coupled cluster CC3 energy : -199.1008962680168963 Iter. 14: Coupled cluster CC3 energy : -199.1008962701370706 CC3 energy converged to within 0.10D-07 is -199.100896270137 Final 2-norm of the CC vector function: 1.60506030D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6669486384 Total RSTAR energy: -199.0888070743 Total CC3 energy: -199.1008962701 +--------------------------------------------+ ! 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= 0.764441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2331073512 6.3431736969 2 0.2409632478 6.5569435163 3 0.6589478922 17.9308842689 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.867788918893552 @@ 1 2 -198.859933022338282 @@ 1 3 -198.441948377940122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0402 % Double Excitation Contribution : 99.9598 % ||T1||/||T2|| : 0.0201 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 | | -0.006661 | | 3 3 | 1 1 | 13 | | 0.006661 | | 6 6 | 1 1 | 21 | | 0.011081 | | 6 6 | 2 1 | 22 | | 0.005238 | | 7 7 | 1 1 | 23 | | -0.011081 | | 7 7 | 2 1 | 24 | | -0.005238 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.604981 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.604981 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.351192 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.351192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.004009 Printed all double excitations greater than 0.199960 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1195 % Double Excitation Contribution : 99.8805 % ||T1||/||T2|| : 0.0346 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 | | 0.007282 | | 3 3 | 1 1 | 13 | | 0.007282 | | 5 5 | 1 1 | 15 | | 0.027531 | | 6 6 | 1 1 | 21 | | -0.011162 | | 7 7 | 1 1 | 23 | | -0.011162 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.589710 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.589710 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.374712 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.374712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.006915 Printed all double excitations greater than 0.199880 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.0308 % Double Excitation Contribution : 85.9692 % ||T1||/||T2|| : 0.4040 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 | | 0.094371 | | 5 5 | 1 1 | 15 | | 0.357710 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.214485 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.214485 | | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.656552 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.377968 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.377968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.074916 Printed all double excitations greater than 0.185439 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= 0.658948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235451 6.406939 2 0.243181 6.617299 3 0.662380 18.024277 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= 0.662380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235377 6.404933 2 0.243111 6.615379 3 0.662276 18.021447 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= 0.662276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235379 6.404994 2 0.243113 6.615436 3 0.662279 18.021521 Converged root to diff. -0.000003 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.438617545605041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0404 % Double Excitation Contribution : 99.9596 % ||T1||/||T2|| : 0.0201 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 | | -0.006698 | | 3 3 | 1 1 | 13 | | 0.006698 | | 6 6 | 1 1 | 21 | | 0.011117 | | 6 6 | 2 1 | 22 | | 0.005232 | | 7 7 | 1 1 | 23 | | -0.011117 | | 7 7 | 2 1 | 24 | | -0.005232 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.604184 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.604184 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.352542 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.352542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.004022 Printed all double excitations greater than 0.199960 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1197 % Double Excitation Contribution : 99.8803 % ||T1||/||T2|| : 0.0346 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 | | 0.007317 | | 3 3 | 1 1 | 13 | | 0.007317 | | 5 5 | 1 1 | 15 | | 0.027517 | | 6 6 | 1 1 | 21 | | -0.011196 | | 7 7 | 1 1 | 23 | | -0.011196 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.589206 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.589206 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.375509 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.375509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.006920 Printed all double excitations greater than 0.199880 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.4072 % Double Excitation Contribution : 85.5928 % ||T1||/||T2|| : 0.4103 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 | | 0.095880 | | 5 5 | 1 1 | 15 | | 0.362458 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.210434 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.210434 | | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.664441 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.370764 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.370764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.075914 Printed all double excitations greater than 0.185033 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= 0.243113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243737 6.632431 2 0.251067 6.831887 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= 0.251067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243591 6.628439 2 0.250927 6.828080 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= 0.250927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243593 6.628508 2 0.250930 6.828147 Converged root to diff. -0.000002 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.849966487629843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0414 % Double Excitation Contribution : 99.9586 % ||T1||/||T2|| : 0.0203 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 | | -0.006830 | | 3 3 | 1 1 | 13 | | 0.006830 | | 6 6 | 1 1 | 21 | | 0.011245 | | 6 6 | 2 1 | 22 | | 0.005211 | | 7 7 | 1 1 | 23 | | -0.011245 | | 7 7 | 2 1 | 24 | | -0.005211 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.601633 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.601633 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.356818 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.356818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.004068 Printed all double excitations greater than 0.199959 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1205 % Double Excitation Contribution : 99.8795 % ||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 2 | 1 1 | 11 | | 0.007435 | | 3 3 | 1 1 | 13 | | 0.007435 | | 5 5 | 1 1 | 15 | | 0.027510 | | 6 6 | 1 1 | 21 | | -0.011308 | | 7 7 | 1 1 | 23 | | -0.011308 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.587549 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.587549 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.378109 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.378109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.006943 Printed all double excitations greater than 0.199879 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.243593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243728 6.632185 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.243728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243726 6.632119 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.857170387314312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0414 % Double Excitation Contribution : 99.9586 % ||T1||/||T2|| : 0.0203 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 | | -0.006829 | | 3 3 | 1 1 | 13 | | 0.006829 | | 6 6 | 1 1 | 21 | | 0.011245 | | 6 6 | 2 1 | 22 | | 0.005212 | | 7 7 | 1 1 | 23 | | -0.011245 | | 7 7 | 2 1 | 24 | | -0.005212 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.601622 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.601622 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.356834 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.356834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.004068 Printed all double excitations greater than 0.199959 -------------------------- 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= 1.428268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8663599013 23.5748521378 2 1.3424914227 36.5310499009 3 1.4113953327 38.4060206704 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.234536368857135 @@ 1 2 -197.758404847466892 @@ 1 3 -197.689500937431887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6716 % Double Excitation Contribution (+/-): 0.1323 % / 2.1961 % ||T1||/||T2|| : 6.4767 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 | | 0.981131 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.112371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.197658 Printed all double excitations greater than 0.030518 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.5310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7293 % Double Excitation Contribution (+/-): 0.1677 % / 2.1030 % ||T1||/||T2|| : 6.5605 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 | | 0.586513 | | 3 3 | 1 1 | 13 | | 0.586513 | | 6 6 | 1 1 | 21 | | 0.361463 | | 7 7 | 1 1 | 23 | | 0.361463 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.059076 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.059076 | | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.076690 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.044588 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.044588 | | 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.033345 | | 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.033345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.197716 Printed all double excitations greater than 0.030138 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.4060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.2301 % Double Excitation Contribution (+/-): 1.8274 % / 72.9425 % ||T1||/||T2|| : 0.5809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | -0.125311 | | 1 1 | 2 2 | 7 | | -0.237919 | | 2 2 | 1 1 | 11 | | -0.158503 | | 3 3 | 1 1 | 13 | | -0.158503 | | 5 5 | 1 1 | 15 | | 0.335794 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.820826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.100459 Printed all double excitations greater than 0.172939 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= 1.411395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.866390 23.575672 2 1.342526 36.531990 3 1.411835 38.417977 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= 1.411835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.866390 23.575660 2 1.342526 36.531978 3 1.411824 38.417697 Converged root to diff. 0.000010 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.689071836711094 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6733 % Double Excitation Contribution (+/-): 0.1323 % / 2.1943 % ||T1||/||T2|| : 6.4792 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 | | 0.981140 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.112298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.197660 Printed all double excitations greater than 0.030507 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.5320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7386 % Double Excitation Contribution (+/-): 0.1674 % / 2.0940 % ||T1||/||T2|| : 6.5742 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 | | 0.586569 | | 3 3 | 1 1 | 13 | | 0.586569 | | 6 6 | 1 1 | 21 | | 0.361431 | | 7 7 | 1 1 | 23 | | 0.361431 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.059004 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.059004 | | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.076290 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.044561 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.044561 | | 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.033306 | | 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.033306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.197726 Printed all double excitations greater than 0.030076 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.4177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.1679 % Double Excitation Contribution (+/-): 1.8273 % / 73.0048 % ||T1||/||T2|| : 0.5799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | -0.125492 | | 1 1 | 2 2 | 7 | | -0.238213 | | 2 2 | 1 1 | 11 | | -0.157531 | | 3 3 | 1 1 | 13 | | -0.157531 | | 5 5 | 1 1 | 15 | | 0.335767 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.821065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.100335 Printed all double excitations greater than 0.173011 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= 1.342526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.866552 23.580091 2 1.342688 36.536413 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= 1.342688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.866552 23.580089 2 1.342688 36.536410 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 -197.758207880089628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6815 % Double Excitation Contribution (+/-): 0.1322 % / 2.1862 % ||T1||/||T2|| : 6.4909 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 | | 0.981178 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.112028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.197668 Printed all double excitations greater than 0.030453 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.5364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7834 % Double Excitation Contribution (+/-): 0.1655 % / 2.0511 % ||T1||/||T2|| : 6.6418 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 | | 0.586661 | | 3 3 | 1 1 | 13 | | 0.586661 | | 6 6 | 1 1 | 21 | | 0.361563 | | 7 7 | 1 1 | 23 | | 0.361563 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.058569 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.058569 | | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.074643 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.044318 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.044318 | | 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.033107 | | 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.033107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.197771 Printed all double excitations greater than 0.029777 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.866552 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.867520 23.606426 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.867520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.867520 23.606414 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 -198.233376485634636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.6064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7305 % Double Excitation Contribution (+/-): 0.1319 % / 2.1376 % ||T1||/||T2|| : 6.5622 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 | | 0.981408 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.110315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.197717 Printed all double excitations greater than 0.030130 ******************************************************************************* -------------------------- 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= 1.227204 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1130833521 3.0771545407 2 0.6534326136 17.7808059033 3 1.1047127778 30.0607638371 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.987812918076315 @@ 2 2 -198.447463656561808 @@ 2 3 -197.996183492383381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1324 % Double Excitation Contribution : 13.8676 % ||T1||/||T2|| : 2.4922 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 | | 0.925090 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.345830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.185615 Printed all double excitations greater than 0.074479 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.8603 % Double Excitation Contribution : 89.1397 % ||T1||/||T2|| : 0.3490 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 | | 0.082806 | | 5 6 | 1 1 | 13 | | -0.316166 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.914980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.065910 Printed all double excitations greater than 0.188828 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7277 % Double Excitation Contribution : 99.2723 % ||T1||/||T2|| : 0.0856 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 | | 0.054182 | | 5 6 | 1 1 | 13 | | -0.045676 | | 5 6 | 3 1 | 15 | | -0.036054 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.815493 | | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.541898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.017061 Printed all double excitations greater than 0.199271 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= 1.104713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113466 3.087558 2 0.657369 17.887926 3 1.107759 30.143651 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= 1.107759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113457 3.087318 2 0.657275 17.885359 3 1.107685 30.141647 Converged root to diff. 0.000074 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.993211100753257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2734 % Double Excitation Contribution : 13.7266 % ||T1||/||T2|| : 2.5070 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 | | 0.925852 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.343853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.185767 Printed all double excitations greater than 0.074099 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.8322 % Double Excitation Contribution : 89.1678 % ||T1||/||T2|| : 0.3485 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 | | 0.083113 | | 5 6 | 1 1 | 13 | | -0.315548 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.914770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.065825 Printed all double excitations greater than 0.188857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.1416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7342 % Double Excitation Contribution : 99.2658 % ||T1||/||T2|| : 0.0860 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 | | 0.054546 | | 5 6 | 1 1 | 13 | | -0.045951 | | 5 6 | 3 1 | 15 | | -0.036165 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.814648 | | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.542881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.017137 Printed all double excitations greater than 0.199264 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= 0.657275 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114740 3.122234 2 0.669581 18.220219 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= 0.669581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114706 3.121317 2 0.669285 18.212171 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= 0.669285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114707 3.121337 2 0.669292 18.212371 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 -198.431603937266374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7062 % Double Excitation Contribution : 13.2938 % ||T1||/||T2|| : 2.5539 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 | | 0.928182 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.337709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.186232 Printed all double excitations greater than 0.072921 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.7245 % Double Excitation Contribution : 89.2755 % ||T1||/||T2|| : 0.3466 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 | | 0.084098 | | 5 6 | 1 1 | 13 | | -0.313283 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.914295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.065496 Printed all double excitations greater than 0.188971 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.114707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116056 3.158039 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.116056 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116053 3.157961 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.984843325625349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1200 % Double Excitation Contribution : 12.8800 % ||T1||/||T2|| : 2.6008 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 | | 0.930405 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.331731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.186676 Printed all double excitations greater than 0.071777 ******************************************************************************* -------------------------- 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= 1.173061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0783920062 2.1331549993 2 0.5835605448 15.8794901944 3 1.0434554361 28.3938667766 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.022504263950566 @@ 2 2 -198.517335725335244 @@ 2 3 -198.057440834076061 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2758 % Double Excitation Contribution (+/-): 0.1295 % / 2.5947 % ||T1||/||T2|| : 5.9756 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 | | 0.981870 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.142490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.197257 Printed all double excitations greater than 0.033010 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.8304 % Double Excitation Contribution (+/-): 1.3704 % / 76.7991 % ||T1||/||T2|| : 0.5285 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 | | -0.154695 | | 5 6 | 1 1 | 13 | | 0.435687 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.856430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.093446 Printed all double excitations greater than 0.176827 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9913 % Double Excitation Contribution (+/-): 0.4577 % / 97.5510 % ||T1||/||T2|| : 0.1425 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 | | -0.070172 | | 5 6 | 1 1 | 13 | | 0.077617 | | 5 6 | 2 1 | 14 | | 0.033511 | | 5 6 | 3 1 | 15 | | 0.073340 | | 5 6 | 5 1 | 17 | | -0.037478 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.910679 | | 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | -0.347824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.028223 Printed all double excitations greater than 0.197999 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= 1.043455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.078671 2.140749 2 0.587817 15.995325 3 1.047149 28.494365 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= 1.047149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.078664 2.140558 2 0.587700 15.992122 3 1.047046 28.491578 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= 1.047046 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.078664 2.140561 2 0.587703 15.992207 3 1.047049 28.491654 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 -198.053847236799243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3048 % Double Excitation Contribution (+/-): 0.1294 % / 2.5657 % ||T1||/||T2|| : 6.0086 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 | | 0.982019 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.141538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.197286 Printed all double excitations greater than 0.032834 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.8422 % Double Excitation Contribution (+/-): 1.3766 % / 76.7812 % ||T1||/||T2|| : 0.5286 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 | | -0.155487 | | 5 6 | 1 1 | 13 | | 0.435329 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.855967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.093471 Printed all double excitations greater than 0.176814 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0090 % Double Excitation Contribution (+/-): 0.4610 % / 97.5300 % ||T1||/||T2|| : 0.1432 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 | | -0.071201 | | 5 6 | 1 1 | 13 | | 0.078064 | | 5 6 | 2 1 | 14 | | 0.032390 | | 5 6 | 3 1 | 15 | | 0.073554 | | 5 6 | 5 1 | 17 | | -0.037532 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.908961 | | 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | -0.351605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.028348 Printed all double excitations greater than 0.197981 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= 0.587703 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079574 2.165331 2 0.600512 16.340764 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= 0.600512 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079554 2.164761 2 0.600195 16.332142 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= 0.600195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079554 2.164769 2 0.600203 16.332348 Converged root to diff. -0.000008 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.500693512905713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3901 % Double Excitation Contribution (+/-): 0.1294 % / 2.4805 % ||T1||/||T2|| : 6.1086 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 | | 0.982455 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.138708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.197373 Printed all double excitations greater than 0.032311 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.8203 % Double Excitation Contribution (+/-): 1.3942 % / 76.7855 % ||T1||/||T2|| : 0.5283 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 | | -0.157916 | | 5 6 | 1 1 | 13 | | 0.433568 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.854956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.093424 Printed all double excitations greater than 0.176839 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.079554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.080452 2.189212 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.080452 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.080452 2.189210 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 -199.020444295360647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4650 % Double Excitation Contribution (+/-): 0.1293 % / 2.4057 % ||T1||/||T2|| : 6.2006 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 | | 0.982840 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.136170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.197449 Printed all double excitations greater than 0.031843 ******************************************************************************* -------------------------- 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= 1.227204 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1130833521 3.0771545407 2 0.6534326136 17.7808059033 3 1.1047127778 30.0607638371 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.987812918076315 @@ 3 2 -198.447463656561808 @@ 3 3 -197.996183492383381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1324 % Double Excitation Contribution : 13.8676 % ||T1||/||T2|| : 2.4922 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 | | 0.925090 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.345830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.185615 Printed all double excitations greater than 0.074479 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.8603 % Double Excitation Contribution : 89.1397 % ||T1||/||T2|| : 0.3490 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 | | 0.082806 | | 5 7 | 1 1 | 14 | | -0.316166 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.914980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.065910 Printed all double excitations greater than 0.188828 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7277 % Double Excitation Contribution : 99.2723 % ||T1||/||T2|| : 0.0856 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 | | 0.054182 | | 5 7 | 1 1 | 14 | | -0.045676 | | 5 7 | 3 1 | 16 | | -0.036054 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.815493 | | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.541898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.017061 Printed all double excitations greater than 0.199271 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= 1.104713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113466 3.087558 2 0.657369 17.887926 3 1.107759 30.143651 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= 1.107759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113457 3.087318 2 0.657275 17.885359 3 1.107685 30.141647 Converged root to diff. 0.000074 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.993211100753257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2734 % Double Excitation Contribution : 13.7266 % ||T1||/||T2|| : 2.5070 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 | | 0.925852 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.343853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.185767 Printed all double excitations greater than 0.074099 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.8322 % Double Excitation Contribution : 89.1678 % ||T1||/||T2|| : 0.3485 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 | | 0.083113 | | 5 7 | 1 1 | 14 | | -0.315548 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.914770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.065825 Printed all double excitations greater than 0.188857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.1416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7342 % Double Excitation Contribution : 99.2658 % ||T1||/||T2|| : 0.0860 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 | | 0.054546 | | 5 7 | 1 1 | 14 | | -0.045951 | | 5 7 | 3 1 | 16 | | -0.036165 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.814648 | | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.542881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.017137 Printed all double excitations greater than 0.199264 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= 0.657275 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114740 3.122234 2 0.669581 18.220219 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= 0.669581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114706 3.121317 2 0.669285 18.212171 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= 0.669285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114707 3.121337 2 0.669292 18.212371 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 -198.431603937266374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7062 % Double Excitation Contribution : 13.2938 % ||T1||/||T2|| : 2.5539 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 | | 0.928182 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.337709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.186232 Printed all double excitations greater than 0.072921 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.7245 % Double Excitation Contribution : 89.2755 % ||T1||/||T2|| : 0.3466 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 | | 0.084098 | | 5 7 | 1 1 | 14 | | -0.313283 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.914295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.065496 Printed all double excitations greater than 0.188971 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.114707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116056 3.158039 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.116056 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116053 3.157961 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.984843325625349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1200 % Double Excitation Contribution : 12.8800 % ||T1||/||T2|| : 2.6008 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 | | 0.930405 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.331731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.186676 Printed all double excitations greater than 0.071777 ******************************************************************************* -------------------------- 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= 1.173061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0783920062 2.1331549993 2 0.5835605448 15.8794901944 3 1.0434554361 28.3938667766 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.022504263950566 @@ 3 2 -198.517335725335244 @@ 3 3 -198.057440834076061 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2758 % Double Excitation Contribution (+/-): 0.1295 % / 2.5947 % ||T1||/||T2|| : 5.9756 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 | | 0.981870 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.142490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.197257 Printed all double excitations greater than 0.033010 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.8304 % Double Excitation Contribution (+/-): 1.3704 % / 76.7991 % ||T1||/||T2|| : 0.5285 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 | | -0.154695 | | 5 7 | 1 1 | 14 | | 0.435687 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.856430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.093446 Printed all double excitations greater than 0.176827 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9913 % Double Excitation Contribution (+/-): 0.4577 % / 97.5510 % ||T1||/||T2|| : 0.1425 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 | | -0.070172 | | 5 7 | 1 1 | 14 | | 0.077617 | | 5 7 | 2 1 | 15 | | 0.033511 | | 5 7 | 3 1 | 16 | | 0.073340 | | 5 7 | 5 1 | 18 | | -0.037478 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.910679 | | 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | -0.347824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.028223 Printed all double excitations greater than 0.197999 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= 1.043455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.078671 2.140749 2 0.587817 15.995325 3 1.047149 28.494365 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= 1.047149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.078664 2.140558 2 0.587700 15.992122 3 1.047046 28.491578 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= 1.047046 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.078664 2.140561 2 0.587703 15.992207 3 1.047049 28.491654 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 -198.053847236799243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3048 % Double Excitation Contribution (+/-): 0.1294 % / 2.5657 % ||T1||/||T2|| : 6.0086 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 | | 0.982019 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.141538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.197286 Printed all double excitations greater than 0.032834 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.8422 % Double Excitation Contribution (+/-): 1.3766 % / 76.7812 % ||T1||/||T2|| : 0.5286 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 | | -0.155487 | | 5 7 | 1 1 | 14 | | 0.435329 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.855967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.093471 Printed all double excitations greater than 0.176814 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0090 % Double Excitation Contribution (+/-): 0.4610 % / 97.5300 % ||T1||/||T2|| : 0.1432 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 | | -0.071201 | | 5 7 | 1 1 | 14 | | 0.078064 | | 5 7 | 2 1 | 15 | | 0.032390 | | 5 7 | 3 1 | 16 | | 0.073554 | | 5 7 | 5 1 | 18 | | -0.037532 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.908961 | | 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | -0.351605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.028348 Printed all double excitations greater than 0.197981 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= 0.587703 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079574 2.165331 2 0.600512 16.340764 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= 0.600512 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079554 2.164761 2 0.600195 16.332142 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= 0.600195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079554 2.164769 2 0.600203 16.332348 Converged root to diff. -0.000008 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.500693512905684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3901 % Double Excitation Contribution (+/-): 0.1294 % / 2.4805 % ||T1||/||T2|| : 6.1086 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 | | 0.982455 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.138708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.197373 Printed all double excitations greater than 0.032311 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.8203 % Double Excitation Contribution (+/-): 1.3942 % / 76.7855 % ||T1||/||T2|| : 0.5283 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 | | -0.157916 | | 5 7 | 1 1 | 14 | | 0.433568 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.854956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.093424 Printed all double excitations greater than 0.176839 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.079554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.080452 2.189212 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.080452 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.080452 2.189210 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 -199.020444295360647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4650 % Double Excitation Contribution (+/-): 0.1293 % / 2.4057 % ||T1||/||T2|| : 6.2006 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 | | 0.982840 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.136170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.197449 Printed all double excitations greater than 0.031843 ******************************************************************************* -------------------------- 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= 1.482389 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2134841965 5.8092004944 2 0.6071942183 16.5225951631 3 1.4754849333 40.1499874158 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.887412073612921 @@ 4 2 -198.493702051878302 @@ 4 3 -197.625411336844735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0191 % Double Excitation Contribution : 99.9809 % ||T1||/||T2|| : 0.0138 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 | | -0.004487 | | 3 2 | 1 1 | 3 | | -0.004487 | | 6 7 | 1 1 | 10 | | 0.007635 | | 6 7 | 2 1 | 11 | | 0.003771 | | 7 6 | 1 1 | 8 | | 0.007635 | | 7 6 | 2 1 | 9 | | 0.003771 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.871281 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.478850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.002765 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0376 % Double Excitation Contribution : 99.9624 % ||T1||/||T2|| : 0.0194 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 | | 0.011078 | | 2 3 | 2 1 | 6 | | 0.004485 | | 3 2 | 1 1 | 3 | | 0.011078 | | 3 2 | 2 1 | 4 | | 0.004485 | | 6 7 | 1 1 | 10 | | 0.006262 | | 7 6 | 1 1 | 8 | | 0.006262 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.474130 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.866865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.003880 Printed all double excitations greater than 0.199962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.1500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7603 % Double Excitation Contribution : 7.2397 % ||T1||/||T2|| : 3.5795 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 | | -0.648937 | | 3 2 | 1 1 | 3 | | 0.648937 | | 6 7 | 1 1 | 10 | | -0.206583 | | 7 6 | 1 1 | 8 | | 0.206583 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.076021 | | 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.076021 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.148028 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.148028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.192624 Printed all double excitations greater than 0.053813 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= 1.475485 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213712 5.815410 2 0.607827 16.539811 3 1.475498 40.150331 Converged root to diff. -0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.625398723654399 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0191 % Double Excitation Contribution : 99.9809 % ||T1||/||T2|| : 0.0138 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 | | -0.004489 | | 3 2 | 1 1 | 3 | | -0.004489 | | 6 7 | 1 1 | 10 | | 0.007639 | | 6 7 | 2 1 | 11 | | 0.003770 | | 7 6 | 1 1 | 8 | | 0.007639 | | 7 6 | 2 1 | 9 | | 0.003770 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.871122 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.479136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.002766 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0378 % Double Excitation Contribution : 99.9622 % ||T1||/||T2|| : 0.0194 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 | | 0.011102 | | 2 3 | 2 1 | 6 | | 0.004485 | | 3 2 | 1 1 | 3 | | 0.011102 | | 3 2 | 2 1 | 4 | | 0.004485 | | 6 7 | 1 1 | 10 | | 0.006279 | | 7 6 | 1 1 | 8 | | 0.006279 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.474390 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.866683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.003888 Printed all double excitations greater than 0.199962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.1503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7645 % Double Excitation Contribution : 7.2355 % ||T1||/||T2|| : 3.5806 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 | | -0.648964 | | 3 2 | 1 1 | 3 | | 0.648964 | | 6 7 | 1 1 | 10 | | -0.206549 | | 7 6 | 1 1 | 8 | | 0.206549 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.076018 | | 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.076018 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.147971 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.147971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.192629 Printed all double excitations greater than 0.053798 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= 0.607827 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236548 6.436799 2 0.666361 18.132614 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= 0.666361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235289 6.402552 2 0.663375 18.051360 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= 0.663375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235354 6.404321 2 0.663530 18.055572 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= 0.663530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235351 6.404229 2 0.663522 18.055353 Converged root to diff. 0.000008 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.437374233891234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0204 % Double Excitation Contribution : 99.9796 % ||T1||/||T2|| : 0.0143 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 | | -0.004760 | | 3 2 | 1 1 | 3 | | -0.004760 | | 6 7 | 1 1 | 10 | | 0.007897 | | 6 7 | 2 1 | 11 | | 0.003718 | | 7 6 | 1 1 | 8 | | 0.007897 | | 7 6 | 2 1 | 9 | | 0.003718 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.858676 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.500931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.002858 Printed all double excitations greater than 0.199980 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0511 % Double Excitation Contribution : 99.9489 % ||T1||/||T2|| : 0.0226 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 | | 0.012923 | | 2 3 | 2 1 | 6 | | 0.004556 | | 3 2 | 1 1 | 3 | | 0.012923 | | 3 2 | 2 1 | 4 | | 0.004556 | | 6 7 | 1 1 | 10 | | 0.007814 | | 7 6 | 1 1 | 8 | | 0.007814 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.493685 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.852098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.004522 Printed all double excitations greater than 0.199949 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.235351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243879 6.636280 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.243879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243723 6.632045 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.243723 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243726 6.632122 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 -198.857170247792681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0209 % Double Excitation Contribution : 99.9791 % ||T1||/||T2|| : 0.0145 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 | | -0.004855 | | 3 2 | 1 1 | 3 | | -0.004855 | | 6 7 | 1 1 | 10 | | 0.007992 | | 6 7 | 2 1 | 11 | | 0.003703 | | 7 6 | 1 1 | 8 | | 0.007992 | | 7 6 | 2 1 | 9 | | 0.003703 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.854969 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.507183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.002891 Printed all double excitations greater than 0.199979 ******************************************************************************* -------------------------- 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= 1.428268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2003516693 5.4518462505 2 0.5266510975 14.3309053579 3 1.4206605893 38.6581411285 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.900544600836071 @@ 4 2 -198.574245172665144 @@ 4 3 -197.680235680797239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0742 % Double Excitation Contribution (+/-): 0.0405 % / 99.8853 % ||T1||/||T2|| : 0.0273 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 | | 0.007409 | | 3 2 | 1 1 | 3 | | -0.007409 | | 6 7 | 1 1 | 10 | | -0.015688 | | 6 7 | 2 1 | 11 | | -0.007901 | | 7 6 | 1 1 | 8 | | 0.015688 | | 7 6 | 2 1 | 9 | | 0.007901 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.909473 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.399663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.005449 Printed all double excitations greater than 0.199926 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1315 % Double Excitation Contribution (+/-): 0.0625 % / 99.8060 % ||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 3 | 1 1 | 5 | | -0.021509 | | 2 3 | 2 1 | 6 | | -0.009009 | | 3 2 | 1 1 | 3 | | 0.021509 | | 3 2 | 2 1 | 4 | | 0.009009 | | 6 7 | 1 1 | 10 | | -0.009828 | | 7 6 | 1 1 | 8 | | 0.009828 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.394401 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.905736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.007252 Printed all double excitations greater than 0.199868 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.6581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8920 % Double Excitation Contribution (+/-): 0.2364 % / 1.8716 % ||T1||/||T2|| : 6.8146 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 | | 0.628148 | | 3 2 | 1 1 | 3 | | 0.628148 | | 6 7 | 1 1 | 10 | | 0.307816 | | 7 6 | 1 1 | 8 | | 0.307816 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.060768 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.060768 | | 8 6 2 1 | 1 1 1 2 | 5 3 | (-) 668 | -0.029555 | | 7 5 1 2 | 1 2 2 1 | 3 6 | (-) 723 | 0.029555 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.057146 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.057146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.197881 Printed all double excitations greater than 0.029038 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= 1.420661 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200636 5.459582 2 0.527318 14.349061 3 1.420673 38.658467 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.680223715073055 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0743 % Double Excitation Contribution (+/-): 0.0405 % / 99.8852 % ||T1||/||T2|| : 0.0273 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 | | 0.007417 | | 3 2 | 1 1 | 3 | | -0.007417 | | 6 7 | 1 1 | 10 | | -0.015697 | | 6 7 | 2 1 | 11 | | -0.007900 | | 7 6 | 1 1 | 8 | | 0.015697 | | 7 6 | 2 1 | 9 | | 0.007900 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.909236 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.400198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.005452 Printed all double excitations greater than 0.199926 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1320 % Double Excitation Contribution (+/-): 0.0625 % / 99.8055 % ||T1||/||T2|| : 0.0364 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 | | -0.021548 | | 2 3 | 2 1 | 6 | | -0.009010 | | 3 2 | 1 1 | 3 | | 0.021548 | | 3 2 | 2 1 | 4 | | 0.009010 | | 6 7 | 1 1 | 10 | | -0.009866 | | 7 6 | 1 1 | 8 | | 0.009866 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.394909 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.905472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.007265 Printed all double excitations greater than 0.199868 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.6585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8930 % Double Excitation Contribution (+/-): 0.2360 % / 1.8711 % ||T1||/||T2|| : 6.8161 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 | | 0.628166 | | 3 2 | 1 1 | 3 | | 0.628166 | | 6 7 | 1 1 | 10 | | 0.307788 | | 7 6 | 1 1 | 8 | | 0.307788 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.060758 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.060758 | | 8 6 2 1 | 1 1 1 2 | 5 3 | (-) 668 | -0.029555 | | 7 5 1 2 | 1 2 2 1 | 3 6 | (-) 723 | 0.029555 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.057133 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.057133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.197882 Printed all double excitations greater than 0.029031 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= 0.527318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226273 6.157198 2 0.585305 15.926972 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= 0.585305 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224952 6.121245 2 0.582451 15.849294 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= 0.582451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225017 6.123037 2 0.582593 15.853171 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= 0.582593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225014 6.122947 2 0.582586 15.852977 Converged root to diff. 0.000007 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.518310055112636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0798 % Double Excitation Contribution (+/-): 0.0395 % / 99.8806 % ||T1||/||T2|| : 0.0283 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 | | 0.008015 | | 3 2 | 1 1 | 3 | | -0.008015 | | 6 7 | 1 1 | 10 | | -0.016288 | | 6 7 | 2 1 | 11 | | -0.007755 | | 7 6 | 1 1 | 8 | | 0.016288 | | 7 6 | 2 1 | 9 | | 0.007755 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.891545 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.437874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.005651 Printed all double excitations greater than 0.199920 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1786 % Double Excitation Contribution (+/-): 0.0631 % / 99.7583 % ||T1||/||T2|| : 0.0423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.024887 | | 2 3 | 2 1 | 6 | | -0.009120 | | 3 2 | 1 1 | 3 | | 0.024887 | | 3 2 | 2 1 | 4 | | 0.009120 | | 6 7 | 1 1 | 10 | | -0.013031 | | 7 6 | 1 1 | 8 | | 0.013031 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.430032 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.885524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.008451 Printed all double excitations greater than 0.199821 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.225014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232635 6.330307 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.232635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232485 6.326241 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.232485 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232488 6.326322 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 -198.868408218404738 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0815 % Double Excitation Contribution (+/-): 0.0393 % / 99.8792 % ||T1||/||T2|| : 0.0286 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 | | 0.008184 | | 3 2 | 1 1 | 3 | | -0.008184 | | 6 7 | 1 1 | 10 | | -0.016460 | | 6 7 | 2 1 | 11 | | -0.007720 | | 7 6 | 1 1 | 8 | | 0.016460 | | 7 6 | 2 1 | 9 | | 0.007720 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.887119 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.446699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.005709 Printed all double excitations greater than 0.199918 ******************************************************************************* -------------------------- 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= 0.864310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5166879550 14.0597944608 2 0.6223117519 16.9339641795 3 0.6890757505 18.7507049957 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.584208315114296 @@ 5 2 -198.478584518230974 @@ 5 3 -198.411820519671721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2009 % Double Excitation Contribution : 8.7991 % ||T1||/||T2|| : 3.2194 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 | | 0.931954 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.074439 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.130851 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.156267 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.156267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.190998 Printed all double excitations greater than 0.059326 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0478 % Double Excitation Contribution : 99.9522 % ||T1||/||T2|| : 0.0219 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 | | 0.011556 | | 3 7 | 1 1 | 24 | | -0.011556 | | 6 2 | 1 1 | 13 | | 0.008828 | | 7 3 | 1 1 | 15 | | -0.008828 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.696346 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.696346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.004373 Printed all double excitations greater than 0.199952 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1046 % Double Excitation Contribution : 93.8954 % ||T1||/||T2|| : 0.2550 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 | | -0.155354 | | 5 1 | 1 2 | 7 | | -0.189780 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.661436 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.661436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.049415 Printed all double excitations greater than 0.193799 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= 0.689076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.518984 14.122263 2 0.632507 17.211390 3 0.697860 18.989741 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= 0.697860 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.518877 14.119367 2 0.632022 17.198194 3 0.697442 18.978364 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= 0.697442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.518882 14.119502 2 0.632045 17.198827 3 0.697462 18.978910 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 -198.403434149797619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4618 % Double Excitation Contribution : 8.5382 % ||T1||/||T2|| : 3.2729 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 | | 0.932954 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.075297 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.131928 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.151276 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.151276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.191271 Printed all double excitations greater than 0.058440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0504 % Double Excitation Contribution : 99.9496 % ||T1||/||T2|| : 0.0224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.011925 | | 3 7 | 1 1 | 24 | | -0.011925 | | 6 2 | 1 1 | 13 | | 0.009042 | | 7 3 | 1 1 | 15 | | -0.009042 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.695937 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.695937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.004488 Printed all double excitations greater than 0.199950 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.8333 % Double Excitation Contribution : 94.1667 % ||T1||/||T2|| : 0.2489 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 | | -0.157758 | | 5 1 | 1 2 | 7 | | -0.180600 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.662152 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.662152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.048305 Printed all double excitations greater than 0.194079 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= 0.632045 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.519670 14.140936 2 0.635595 17.295410 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= 0.635595 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.519630 14.139846 2 0.635406 17.290265 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= 0.635406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.519632 14.139904 2 0.635416 17.290541 Converged root to diff. -0.000010 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.465480556688334 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5502 % Double Excitation Contribution : 8.4498 % ||T1||/||T2|| : 3.2916 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 | | 0.933284 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.075594 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.132293 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.149538 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.149538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.191364 Printed all double excitations greater than 0.058137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0512 % Double Excitation Contribution : 99.9488 % ||T1||/||T2|| : 0.0226 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 | | 0.012049 | | 3 7 | 1 1 | 24 | | -0.012049 | | 6 2 | 1 1 | 13 | | 0.009112 | | 7 3 | 1 1 | 15 | | -0.009112 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.695795 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.695795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.004526 Printed all double excitations greater than 0.199949 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.519632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520944 14.175597 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.520944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520930 14.175224 Converged root to diff. 0.000014 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.579966360904137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6875 % Double Excitation Contribution : 8.3125 % ||T1||/||T2|| : 3.3212 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 | | 0.933787 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.076080 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.132865 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.146793 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.146793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.191507 Printed all double excitations greater than 0.057663 ******************************************************************************* -------------------------- 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= 1.025555 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1682430251 4.5781255955 2 0.2571030887 6.9961309278 3 1.0177205833 27.6935858115 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.932653245078967 @@ 5 2 -198.843793181450053 @@ 5 3 -198.083175686803429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5302 % Double Excitation Contribution (+/-): 0.0891 % / 0.3807 % ||T1||/||T2|| : 14.5557 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 | | 0.992592 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.014078 | | 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | 0.013737 | | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.016167 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.016167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199530 Printed all double excitations greater than 0.013708 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8587 % Double Excitation Contribution (+/-): 0.0391 % / 99.1022 % ||T1||/||T2|| : 0.0931 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 | | -0.086823 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.700247 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.700247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.018534 Printed all double excitations greater than 0.199139 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9666 % Double Excitation Contribution (+/-): 0.1055 % / 4.9280 % ||T1||/||T2|| : 4.3436 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 | | -0.964704 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.199942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.194902 Printed all double excitations greater than 0.044871 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= 1.017721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168253 4.578399 2 0.257277 7.000851 3 1.017723 27.693660 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.083172967465998 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5304 % Double Excitation Contribution (+/-): 0.0891 % / 0.3805 % ||T1||/||T2|| : 14.5588 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 | | 0.992593 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.014078 | | 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | 0.013737 | | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.016136 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.016136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199530 Printed all double excitations greater than 0.013705 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8560 % Double Excitation Contribution (+/-): 0.0391 % / 99.1049 % ||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 | | +=============================================================================+ | 5 1 | 1 2 | 7 | | -0.086667 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.700256 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.700256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.018505 Printed all double excitations greater than 0.199142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9666 % Double Excitation Contribution (+/-): 0.1055 % / 4.9280 % ||T1||/||T2|| : 4.3436 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 | | -0.964704 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.199942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.194902 Printed all double excitations greater than 0.044871 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= 0.257277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169157 4.602991 2 0.271827 7.396795 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= 0.271827 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169144 4.602630 2 0.271586 7.390225 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= 0.271586 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169144 4.602636 2 0.271590 7.390335 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 -198.829306465744907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5456 % Double Excitation Contribution (+/-): 0.0889 % / 0.3655 % ||T1||/||T2|| : 14.8013 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 | | 0.992655 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.014043 | | 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | 0.013655 | | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.013913 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.013913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.199545 Printed all double excitations greater than 0.013482 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6829 % Double Excitation Contribution (+/-): 0.0384 % / 99.2787 % ||T1||/||T2|| : 0.0829 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 | | -0.075702 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.700881 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.700881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.016528 Printed all double excitations greater than 0.199316 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.169144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169245 4.605394 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.169245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169245 4.605391 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 -198.931651250258454 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5460 % Double Excitation Contribution (+/-): 0.0888 % / 0.3652 % ||T1||/||T2|| : 14.8071 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 | | 0.992657 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.014041 | | 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | 0.013647 | | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.013891 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.013891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.199545 Printed all double excitations greater than 0.013476 ******************************************************************************* -------------------------- 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= 1.213932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1752616711 4.7691126692 2 0.5887771441 16.0214410809 3 1.0981330071 29.8817191708 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.925634599052501 @@ 6 2 -198.512119126083718 @@ 6 3 -198.002763263002691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.3591 % Double Excitation Contribution : 26.6409 % ||T1||/||T2|| : 1.6594 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 | | 0.853918 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.496192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.171300 Printed all double excitations greater than 0.103230 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.8222 % Double Excitation Contribution : 77.1778 % ||T1||/||T2|| : 0.5438 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 | | -0.467237 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.853092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.095545 Printed all double excitations greater than 0.175702 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7905 % Double Excitation Contribution : 99.2095 % ||T1||/||T2|| : 0.0893 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 | | 0.066549 | | 5 2 | 1 1 | 5 | | -0.041841 | | 5 2 | 3 1 | 7 | | -0.027647 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.675887 | | 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | 0.718536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.017782 Printed all double excitations greater than 0.199208 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= 1.098133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175931 4.787335 2 0.592256 16.116105 3 1.100797 29.954197 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= 1.100797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175916 4.786929 2 0.592177 16.113959 3 1.100737 29.952570 Converged root to diff. 0.000060 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.000159536246230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.7081 % Double Excitation Contribution : 26.2919 % ||T1||/||T2|| : 1.6743 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 | | 0.855956 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.492703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.171707 Printed all double excitations greater than 0.102551 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.6724 % Double Excitation Contribution : 77.3276 % ||T1||/||T2|| : 0.5415 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 | | -0.465525 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.853690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.095231 Printed all double excitations greater than 0.175872 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7982 % Double Excitation Contribution : 99.2018 % ||T1||/||T2|| : 0.0897 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 | | 0.066918 | | 5 2 | 1 1 | 5 | | -0.042102 | | 5 2 | 3 1 | 7 | | -0.027719 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.676244 | | 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | 0.718095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.017868 Printed all double excitations greater than 0.199200 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= 0.592177 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178504 4.857329 2 0.605024 16.463535 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= 0.605024 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178443 4.855686 2 0.604741 16.455853 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= 0.604741 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178444 4.855721 2 0.604748 16.456027 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 -198.496148403486217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.9508 % Double Excitation Contribution : 25.0492 % ||T1||/||T2|| : 1.7298 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 | | 0.863172 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.480070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.173148 Printed all double excitations greater than 0.100098 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.0958 % Double Excitation Contribution : 77.9042 % ||T1||/||T2|| : 0.5326 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 | | -0.458906 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.856109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.094012 Printed all double excitations greater than 0.176527 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.178444 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180258 4.905079 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.180258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180251 4.904889 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.920644916662496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.7563 % Double Excitation Contribution : 24.2437 % ||T1||/||T2|| : 1.7677 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 | | 0.867816 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.471702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.174076 Printed all double excitations greater than 0.098476 ******************************************************************************* -------------------------- 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= 1.235497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1647546278 4.4832014768 2 0.4959966454 13.4967552838 3 1.1154593652 30.3531933559 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.936141642359757 @@ 6 2 -198.604899624775271 @@ 6 3 -197.985436904979309 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0686 % Double Excitation Contribution (+/-): 0.0975 % / 5.8340 % ||T1||/||T2|| : 3.9824 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 | | 0.966010 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.230615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.193978 Printed all double excitations greater than 0.048709 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.1192 % Double Excitation Contribution (+/-): 0.9571 % / 55.9238 % ||T1||/||T2|| : 0.8707 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 | | 0.152678 | | 5 2 | 1 1 | 5 | | -0.634510 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.728453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.131330 Printed all double excitations greater than 0.150839 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.3532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6462 % Double Excitation Contribution (+/-): 0.5416 % / 96.8122 % ||T1||/||T2|| : 0.1649 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 | | -0.043882 | | 1 6 | 2 1 | 15 | | 0.127001 | | 5 2 | 1 1 | 5 | | -0.042825 | | 5 2 | 3 1 | 7 | | -0.057943 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.623021 | | 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | -0.748782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.032535 Printed all double excitations greater than 0.197336 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= 1.115459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165239 4.496374 2 0.500053 13.607136 3 1.118308 30.430721 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= 1.118308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165232 4.496194 2 0.499963 13.604678 3 1.118245 30.428995 Converged root to diff. 0.000063 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.982651255541043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1888 % Double Excitation Contribution (+/-): 0.0976 % / 5.7136 % ||T1||/||T2|| : 4.0259 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 | | 0.966632 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.228026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.194102 Printed all double excitations greater than 0.048213 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.9020 % Double Excitation Contribution (+/-): 0.9632 % / 56.1347 % ||T1||/||T2|| : 0.8668 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 | | 0.153615 | | 5 2 | 1 1 | 5 | | -0.632476 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.729609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.130999 Printed all double excitations greater than 0.151126 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.4290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6768 % Double Excitation Contribution (+/-): 0.5436 % / 96.7796 % ||T1||/||T2|| : 0.1658 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 | | -0.044018 | | 1 6 | 2 1 | 15 | | 0.128090 | | 5 2 | 1 1 | 5 | | -0.043123 | | 5 2 | 3 1 | 7 | | -0.058008 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.624533 | | 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | -0.747237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.032722 Printed all double excitations greater than 0.197305 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= 0.499963 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167404 4.555284 2 0.516943 14.066739 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= 0.516943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167352 4.553873 2 0.516547 14.055965 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= 0.516547 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167353 4.553893 2 0.516556 14.056210 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 -198.584340047013455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6526 % Double Excitation Contribution (+/-): 0.0985 % / 5.2489 % ||T1||/||T2|| : 4.2072 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 | | 0.969025 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.217747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.194579 Printed all double excitations greater than 0.046249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.9194 % Double Excitation Contribution (+/-): 0.9875 % / 57.0930 % ||T1||/||T2|| : 0.8496 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 | | 0.157478 | | 5 2 | 1 1 | 5 | | -0.623315 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.734989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.129490 Printed all double excitations greater than 0.152421 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.167353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168389 4.582096 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.168389 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168389 4.582106 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 -198.932506966570941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8450 % Double Excitation Contribution (+/-): 0.0989 % / 5.0562 % ||T1||/||T2|| : 4.2893 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 | | 0.970016 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.213339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.194777 Printed all double excitations greater than 0.045409 ******************************************************************************* -------------------------- 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= 1.213932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1752616711 4.7691126692 2 0.5887771441 16.0214410809 3 1.0981330071 29.8817191708 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.925634599052501 @@ 7 2 -198.512119126083718 @@ 7 3 -198.002763263002691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.3591 % Double Excitation Contribution : 26.6409 % ||T1||/||T2|| : 1.6594 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 | | 0.853918 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.496192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.171300 Printed all double excitations greater than 0.103230 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.8222 % Double Excitation Contribution : 77.1778 % ||T1||/||T2|| : 0.5438 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 | | -0.467237 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.853092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.095545 Printed all double excitations greater than 0.175702 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7905 % Double Excitation Contribution : 99.2095 % ||T1||/||T2|| : 0.0893 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 | | 0.066549 | | 5 3 | 1 1 | 6 | | -0.041841 | | 5 3 | 3 1 | 8 | | -0.027647 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.675887 | | 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | 0.718536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.017782 Printed all double excitations greater than 0.199208 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= 1.098133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175931 4.787335 2 0.592256 16.116105 3 1.100797 29.954197 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= 1.100797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175916 4.786929 2 0.592177 16.113959 3 1.100737 29.952570 Converged root to diff. 0.000060 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.000159536246230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.7081 % Double Excitation Contribution : 26.2919 % ||T1||/||T2|| : 1.6743 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 | | 0.855956 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.492703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.171707 Printed all double excitations greater than 0.102551 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.6724 % Double Excitation Contribution : 77.3276 % ||T1||/||T2|| : 0.5415 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 | | -0.465525 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.853690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.095231 Printed all double excitations greater than 0.175872 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7982 % Double Excitation Contribution : 99.2018 % ||T1||/||T2|| : 0.0897 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 | | 0.066918 | | 5 3 | 1 1 | 6 | | -0.042102 | | 5 3 | 3 1 | 8 | | -0.027719 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.676244 | | 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | 0.718095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.017868 Printed all double excitations greater than 0.199200 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= 0.592177 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178504 4.857329 2 0.605024 16.463535 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= 0.605024 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178443 4.855686 2 0.604741 16.455853 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= 0.604741 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178444 4.855721 2 0.604748 16.456027 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 -198.496148403486217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.9508 % Double Excitation Contribution : 25.0492 % ||T1||/||T2|| : 1.7298 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 | | 0.863172 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.480070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.173148 Printed all double excitations greater than 0.100098 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.0958 % Double Excitation Contribution : 77.9042 % ||T1||/||T2|| : 0.5326 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 | | -0.458906 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.856109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.094012 Printed all double excitations greater than 0.176527 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.178444 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180258 4.905079 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.180258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180251 4.904889 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.920644916662496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.7563 % Double Excitation Contribution : 24.2437 % ||T1||/||T2|| : 1.7677 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 | | 0.867816 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.471702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.174076 Printed all double excitations greater than 0.098476 ******************************************************************************* -------------------------- 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= 1.235497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1647546278 4.4832014768 2 0.4959966454 13.4967552838 3 1.1154593652 30.3531933559 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.936141642359757 @@ 7 2 -198.604899624775271 @@ 7 3 -197.985436904979309 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0686 % Double Excitation Contribution (+/-): 0.0975 % / 5.8340 % ||T1||/||T2|| : 3.9824 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 | | 0.966010 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.230615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.193978 Printed all double excitations greater than 0.048709 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.1192 % Double Excitation Contribution (+/-): 0.9571 % / 55.9238 % ||T1||/||T2|| : 0.8707 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 | | 0.152678 | | 5 3 | 1 1 | 6 | | -0.634510 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.728453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.131330 Printed all double excitations greater than 0.150839 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.3532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6462 % Double Excitation Contribution (+/-): 0.5416 % / 96.8122 % ||T1||/||T2|| : 0.1649 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 | | -0.043882 | | 1 7 | 2 1 | 16 | | 0.127001 | | 5 3 | 1 1 | 6 | | -0.042825 | | 5 3 | 3 1 | 8 | | -0.057943 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.623021 | | 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | -0.748782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.032535 Printed all double excitations greater than 0.197336 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= 1.115459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165239 4.496374 2 0.500053 13.607136 3 1.118308 30.430721 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= 1.118308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165232 4.496194 2 0.499963 13.604678 3 1.118245 30.428995 Converged root to diff. 0.000063 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.982651255541043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1888 % Double Excitation Contribution (+/-): 0.0976 % / 5.7136 % ||T1||/||T2|| : 4.0259 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 | | 0.966632 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.228026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.194102 Printed all double excitations greater than 0.048213 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.9020 % Double Excitation Contribution (+/-): 0.9632 % / 56.1347 % ||T1||/||T2|| : 0.8668 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 | | 0.153615 | | 5 3 | 1 1 | 6 | | -0.632476 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.729609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.130999 Printed all double excitations greater than 0.151126 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.4290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6768 % Double Excitation Contribution (+/-): 0.5436 % / 96.7796 % ||T1||/||T2|| : 0.1658 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 | | -0.044018 | | 1 7 | 2 1 | 16 | | 0.128090 | | 5 3 | 1 1 | 6 | | -0.043123 | | 5 3 | 3 1 | 8 | | -0.058008 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.624533 | | 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | -0.747237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.032722 Printed all double excitations greater than 0.197305 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= 0.499963 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167404 4.555284 2 0.516943 14.066739 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= 0.516943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167352 4.553873 2 0.516547 14.055965 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= 0.516547 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167353 4.553893 2 0.516556 14.056210 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 -198.584340047013455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6526 % Double Excitation Contribution (+/-): 0.0985 % / 5.2489 % ||T1||/||T2|| : 4.2072 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 | | 0.969025 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.217747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.194579 Printed all double excitations greater than 0.046249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.9194 % Double Excitation Contribution (+/-): 0.9875 % / 57.0930 % ||T1||/||T2|| : 0.8496 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 | | 0.157478 | | 5 3 | 1 1 | 6 | | -0.623315 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.734989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.129490 Printed all double excitations greater than 0.152421 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.167353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168389 4.582096 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.168389 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168389 4.582106 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 -198.932506966570941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8450 % Double Excitation Contribution (+/-): 0.0989 % / 5.0562 % ||T1||/||T2|| : 4.2893 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 | | 0.970016 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.213339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.194777 Printed all double excitations greater than 0.045409 ******************************************************************************* -------------------------- 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= 1.397253 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2433669866 6.6223525774 2 0.5825665528 15.8524422973 3 1.3934286677 37.9171228449 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.857529283501208 @@ 8 2 -198.518329717294051 @@ 8 3 -197.707467602476981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0205 % Double Excitation Contribution : 99.9795 % ||T1||/||T2|| : 0.0143 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 | | -0.007263 | | 2 7 | 2 1 | 11 | | -0.002875 | | 3 6 | 1 1 | 8 | | 0.007263 | | 3 6 | 2 1 | 9 | | 0.002875 | | 6 3 | 1 1 | 5 | | 0.005732 | | 6 3 | 2 1 | 6 | | 0.002914 | | 7 2 | 1 1 | 3 | | -0.005732 | | 7 2 | 2 1 | 4 | | -0.002914 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.703390 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.703390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.002862 Printed all double excitations greater than 0.199980 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0385 % Double Excitation Contribution : 99.9615 % ||T1||/||T2|| : 0.0196 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 | | -0.010067 | | 2 7 | 2 1 | 11 | | -0.003927 | | 3 6 | 1 1 | 8 | | -0.010067 | | 3 6 | 2 1 | 9 | | -0.003927 | | 6 3 | 1 1 | 5 | | -0.008010 | | 7 2 | 1 1 | 3 | | -0.008011 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.697934 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.697934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.003922 Printed all double excitations greater than 0.199962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.9171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5575 % Double Excitation Contribution : 5.4425 % ||T1||/||T2|| : 4.1682 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 | | -0.677790 | | 3 6 | 1 1 | 8 | | 0.677695 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.054033 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.118770 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.118787 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.054026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.194481 Printed all double excitations greater than 0.046658 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= 1.393429 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243469 6.625118 2 0.582913 15.861873 3 1.393431 37.917181 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.707465475377290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0205 % Double Excitation Contribution : 99.9795 % ||T1||/||T2|| : 0.0143 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 | | -0.007265 | | 2 7 | 2 1 | 11 | | -0.002875 | | 3 6 | 1 1 | 8 | | 0.007265 | | 3 6 | 2 1 | 9 | | 0.002875 | | 6 3 | 1 1 | 5 | | 0.005732 | | 6 3 | 2 1 | 6 | | 0.002914 | | 7 2 | 1 1 | 3 | | -0.005732 | | 7 2 | 2 1 | 4 | | -0.002914 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.703390 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.703390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.002862 Printed all double excitations greater than 0.199980 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0385 % Double Excitation Contribution : 99.9615 % ||T1||/||T2|| : 0.0196 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 | | -0.010070 | | 2 7 | 2 1 | 11 | | -0.003928 | | 3 6 | 1 1 | 8 | | -0.010070 | | 3 6 | 2 1 | 9 | | -0.003928 | | 6 3 | 1 1 | 5 | | -0.008017 | | 7 2 | 1 1 | 3 | | -0.008017 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.697922 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.697922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.003924 Printed all double excitations greater than 0.199961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.9172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5594 % Double Excitation Contribution : 5.4406 % ||T1||/||T2|| : 4.1690 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 | | -0.677800 | | 3 6 | 1 1 | 8 | | 0.677706 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.054014 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.118747 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.118764 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.054006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.194483 Printed all double excitations greater than 0.046650 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= 0.582913 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261564 7.117523 2 0.638172 17.365547 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= 0.638172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260511 7.088877 2 0.635268 17.286525 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= 0.635268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260567 7.090398 2 0.635423 17.290742 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= 0.635423 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260564 7.090317 2 0.635415 17.290516 Converged root to diff. 0.000008 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.465481493986204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0218 % Double Excitation Contribution : 99.9782 % ||T1||/||T2|| : 0.0148 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 | | -0.007597 | | 3 6 | 1 1 | 8 | | 0.007597 | | 6 3 | 1 1 | 5 | | 0.005869 | | 7 2 | 1 1 | 3 | | -0.005869 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.703397 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.703397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.002952 Printed all double excitations greater than 0.199978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0512 % Double Excitation Contribution : 99.9488 % ||T1||/||T2|| : 0.0226 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 | | -0.012050 | | 3 6 | 1 1 | 8 | | -0.012050 | | 6 3 | 1 1 | 5 | | -0.009109 | | 7 2 | 1 1 | 3 | | -0.009109 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.695796 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.695796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.004526 Printed all double excitations greater than 0.199949 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.260564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267293 7.273406 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267180 7.270330 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267180 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267182 7.270382 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 -198.833714635022886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0222 % Double Excitation Contribution : 99.9778 % ||T1||/||T2|| : 0.0149 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 | | -0.007704 | | 3 6 | 1 1 | 8 | | 0.007704 | | 6 3 | 1 1 | 5 | | 0.005924 | | 7 2 | 1 1 | 3 | | -0.005924 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.703399 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.703399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.002983 Printed all double excitations greater than 0.199978 ******************************************************************************* -------------------------- 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= 1.354074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2471535864 6.7253911992 2 0.4895053241 13.3201174457 3 1.3497934722 36.7297487769 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.853742683706429 @@ 8 2 -198.611390946079695 @@ 8 3 -197.751102797908175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0821 % Double Excitation Contribution (+/-): 0.0392 % / 99.8788 % ||T1||/||T2|| : 0.0287 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 | | 0.014522 | | 2 7 | 2 1 | 11 | | 0.005852 | | 3 6 | 1 1 | 8 | | 0.014522 | | 3 6 | 2 1 | 9 | | 0.005852 | | 6 3 | 1 1 | 5 | | -0.011440 | | 6 3 | 2 1 | 6 | | -0.005861 | | 7 2 | 1 1 | 3 | | -0.011440 | | 7 2 | 2 1 | 4 | | -0.005861 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.703039 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.703039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.005730 Printed all double excitations greater than 0.199918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1282 % Double Excitation Contribution (+/-): 0.0646 % / 99.8072 % ||T1||/||T2|| : 0.0358 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 | | 0.017997 | | 2 7 | 2 1 | 11 | | 0.007536 | | 3 6 | 1 1 | 8 | | -0.017997 | | 3 6 | 2 1 | 9 | | -0.007536 | | 6 3 | 1 1 | 5 | | 0.014708 | | 7 2 | 1 1 | 3 | | -0.014708 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.697662 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.697662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.007161 Printed all double excitations greater than 0.199872 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.7297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3146 % Double Excitation Contribution (+/-): 0.4031 % / 1.2823 % ||T1||/||T2|| : 7.6377 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 | | 0.678427 | | 3 6 | 1 1 | 8 | | 0.678427 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.054053 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.054053 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.035377 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (-) 354 | 0.030010 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.035377 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (-) 734 | 0.030010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.198307 Printed all double excitations greater than 0.025964 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= 1.349793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247264 6.728395 2 0.489900 13.330859 3 1.349783 36.729464 Converged root to diff. 0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.751113252300854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0821 % Double Excitation Contribution (+/-): 0.0392 % / 99.8787 % ||T1||/||T2|| : 0.0287 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 | | 0.014527 | | 2 7 | 2 1 | 11 | | 0.005852 | | 3 6 | 1 1 | 8 | | 0.014527 | | 3 6 | 2 1 | 9 | | 0.005852 | | 6 3 | 1 1 | 5 | | -0.011439 | | 6 3 | 2 1 | 6 | | -0.005861 | | 7 2 | 1 1 | 3 | | -0.011439 | | 7 2 | 2 1 | 4 | | -0.005861 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.703039 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.703039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.005730 Printed all double excitations greater than 0.199918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1284 % Double Excitation Contribution (+/-): 0.0646 % / 99.8071 % ||T1||/||T2|| : 0.0359 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 | | 0.018014 | | 2 7 | 2 1 | 11 | | 0.007538 | | 3 6 | 1 1 | 8 | | -0.018014 | | 3 6 | 2 1 | 9 | | -0.007538 | | 6 3 | 1 1 | 5 | | 0.014719 | | 7 2 | 1 1 | 3 | | -0.014719 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.697648 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.697648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.007166 Printed all double excitations greater than 0.199872 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.7295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3146 % Double Excitation Contribution (+/-): 0.4031 % / 1.2823 % ||T1||/||T2|| : 7.6377 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 | | 0.678427 | | 3 6 | 1 1 | 8 | | 0.678427 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.054053 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.054053 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.035377 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (-) 354 | 0.030010 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.035377 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (-) 734 | 0.030010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.198307 Printed all double excitations greater than 0.025964 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= 0.489900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265809 7.233026 2 0.548824 14.934253 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= 0.548824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264730 7.203663 2 0.545749 14.850592 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= 0.545749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264787 7.205208 2 0.545912 14.855020 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= 0.545912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264784 7.205127 2 0.545903 14.854785 Converged root to diff. 0.000009 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.554992946880873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0873 % Double Excitation Contribution (+/-): 0.0383 % / 99.8744 % ||T1||/||T2|| : 0.0296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.015176 | | 3 6 | 1 1 | 8 | | 0.015176 | | 6 3 | 1 1 | 5 | | -0.011718 | | 7 2 | 1 1 | 3 | | -0.011718 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.703036 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.703036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.005908 Printed all double excitations greater than 0.199913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1739 % Double Excitation Contribution (+/-): 0.0648 % / 99.7613 % ||T1||/||T2|| : 0.0417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.021877 | | 3 6 | 1 1 | 8 | | -0.021877 | | 6 3 | 1 1 | 5 | | 0.016894 | | 7 2 | 1 1 | 3 | | -0.016894 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.695299 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.695299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.008339 Printed all double excitations greater than 0.199826 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.264784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269722 7.339496 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.269722 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269639 7.337252 Converged root to diff. 0.000082 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.831257199209517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0886 % Double Excitation Contribution (+/-): 0.0381 % / 99.8733 % ||T1||/||T2|| : 0.0298 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 | | 0.015327 | | 3 6 | 1 1 | 8 | | 0.015327 | | 6 3 | 1 1 | 5 | | -0.011802 | | 7 2 | 1 1 | 3 | | -0.011802 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.703035 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.703035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.005953 Printed all double excitations greater than 0.199911 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.6669486384 Total MP2 energy: -199.0792814977 Total CC2 energy: -199.0868161414 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9642984 | 26.23990 | 211639.044 | 88.14 | | ^1Ag | 2 | 1.3857311 | 37.70766 | 304132.822 | 18.24 | | ^1Ag | 3 | 1.3912605 | 37.85812 | 305346.389 | 1.11 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8763192 | 23.84586 | 192329.839 | 98.79 | | ^3Ag | 2 | 1.3570300 | 36.92666 | 297833.646 | 99.29 | | ^3Ag | 3 | 1.4279474 | 38.85643 | 313398.224 | 98.49 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1279743 | 3.48236 | 28087.114 | 94.87 | | ^1B3u | 2 | 1.4308163 | 38.93449 | 314027.882 | 86.55 | | ^1B3u | 3 | 1.5020309 | 40.87234 | 329657.680 | 25.31 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0836267 | 2.27560 | 18353.946 | 98.71 | | ^3B3u | 2 | 1.4013322 | 38.13219 | 307556.858 | 96.49 | | ^3B3u | 3 | 1.4817906 | 40.32157 | 325215.435 | 55.78 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1279743 | 3.48236 | 28087.114 | 94.87 | | ^1B2u | 2 | 1.4308163 | 38.93449 | 314027.882 | 86.55 | | ^1B2u | 3 | 1.5020309 | 40.87234 | 329657.680 | 25.31 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0836267 | 2.27560 | 18353.946 | 98.71 | | ^3B2u | 2 | 1.4013322 | 38.13219 | 307556.858 | 96.49 | | ^3B2u | 3 | 1.4817906 | 40.32157 | 325215.435 | 55.78 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.3912604 | 37.85812 | 305346.365 | 0.56 | | ^1B1g | 2 | 1.4675770 | 39.93480 | 322095.925 | 93.81 | | ^1B1g | 3 | 1.4737471 | 40.10270 | 323450.098 | 91.73 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.3912198 | 37.85702 | 305337.451 | 2.40 | | ^3B1g | 2 | 1.4279488 | 38.85646 | 313398.539 | 98.49 | | ^3B1g | 3 | 1.4667217 | 39.91153 | 321908.192 | 96.96 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5423087 | 14.75697 | 119022.996 | 97.11 | | ^1B1u | 2 | 1.1244566 | 30.59802 | 246789.688 | 87.52 | | ^1B1u | 3 | 1.3827937 | 37.62773 | 303488.136 | 93.74 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1732831 | 4.71527 | 38031.236 | 99.62 | | ^3B1u | 2 | 1.0417971 | 28.34874 | 228648.025 | 98.73 | | ^3B1u | 3 | 1.2852679 | 34.97392 | 282083.692 | 98.72 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2196740 | 5.97763 | 48212.877 | 93.43 | | ^1B2g | 2 | 1.3982356 | 38.04792 | 306877.230 | 22.13 | | ^1B2g | 3 | 1.5323034 | 41.69610 | 336301.712 | 89.06 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1868373 | 5.08410 | 41006.044 | 98.50 | | ^3B2g | 2 | 1.3752866 | 37.42345 | 301840.526 | 52.80 | | ^3B2g | 3 | 1.4937561 | 40.64717 | 327841.562 | 98.15 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2196740 | 5.97763 | 48212.877 | 93.43 | | ^1B3g | 2 | 1.3982356 | 38.04792 | 306877.230 | 22.13 | | ^1B3g | 3 | 1.5323034 | 41.69610 | 336301.712 | 89.06 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1868373 | 5.08410 | 41006.044 | 98.50 | | ^3B3g | 2 | 1.3752866 | 37.42345 | 301840.526 | 52.80 | | ^3B3g | 3 | 1.4937561 | 40.64717 | 327841.562 | 98.15 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.3761132 | 37.44594 | 302021.926 | 94.17 | | ^1Au | 2 | 1.3827947 | 37.62776 | 303488.353 | 93.74 | | ^1Au | 3 | 1.4955306 | 40.69546 | 328231.030 | 0.99 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.3409508 | 36.48913 | 294304.676 | 98.10 | | ^3Au | 2 | 1.3764788 | 37.45589 | 302102.166 | 97.48 | | ^3Au | 3 | 1.4950292 | 40.68181 | 328120.977 | 3.35 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.1225176939 2 ^1Ag -197.7010850282 3 ^1Ag -197.6955556115 1 ^3Ag -198.2104969065 2 ^3Ag -197.7297861875 3 ^3Ag -197.6588687503 1 ^1B3u -198.9588418327 2 ^1B3u -197.6559998201 3 ^1B3u -197.5847852175 1 ^3B3u -199.0031894096 2 ^3B3u -197.6854839737 3 ^3B3u -197.6050255742 1 ^1B2u -198.9588418327 2 ^1B2u -197.6559998201 3 ^1B2u -197.5847852175 1 ^3B2u -199.0031894096 2 ^3B2u -197.6854839737 3 ^3B2u -197.6050255742 1 ^1B1g -197.6955557202 2 ^1B1g -197.6192391109 3 ^1B1g -197.6130690460 1 ^3B1g -197.6955963352 2 ^3B1g -197.6588673151 3 ^3B1g -197.6200944848 1 ^1B1u -198.5445074630 2 ^1B1u -197.9623595762 3 ^1B1u -197.7040224356 1 ^3B1u -198.9135330794 2 ^3B1u -198.0450190740 3 ^3B1u -197.8015482590 1 ^1B2g -198.8671421078 2 ^1B2g -197.6885805880 3 ^1B2g -197.5545127831 1 ^3B2g -198.8999788539 2 ^3B2g -197.7115294979 3 ^3B2g -197.5930600607 1 ^1B3g -198.8671421078 2 ^1B3g -197.6885805880 3 ^1B3g -197.5545127831 1 ^3B3g -198.8999788539 2 ^3B3g -197.7115294979 3 ^3B3g -197.5930600607 1 ^1Au -197.7107029781 2 ^1Au -197.7040214491 3 ^1Au -197.5912855140 1 ^3Au -197.7458653581 2 ^3Au -197.7103373815 3 ^3Au -197.5917869506 Total SCF energy: -198.6669486384 Total RSTAR energy: -199.0868161414 Total CCSD energy: -199.0888070743 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.3419452 | 9.30480 | 75048.296 | 0.05 | | ^1Ag | 2 | 0.3466520 | 9.43288 | 76081.324 | 0.15 | | ^1Ag | 3 | 0.7644408 | 20.80149 | 167775.357 | 28.77 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8678190 | 23.61456 | 190464.250 | 98.14 | | ^3Ag | 2 | 1.3493803 | 36.71851 | 296154.750 | 98.97 | | ^3Ag | 3 | 1.4282681 | 38.86515 | 313468.614 | 98.77 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1196712 | 3.25642 | 26264.795 | 90.19 | | ^1B3u | 2 | 0.7738919 | 21.05867 | 169849.648 | 8.93 | | ^1B3u | 3 | 1.2272041 | 33.39392 | 269340.173 | 0.95 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0805365 | 2.19151 | 17675.720 | 98.04 | | ^3B3u | 2 | 0.7080008 | 19.26568 | 155388.219 | 19.33 | | ^3B3u | 3 | 1.1730607 | 31.92061 | 257457.068 | 2.60 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1196712 | 3.25642 | 26264.795 | 90.19 | | ^1B2u | 2 | 0.7738919 | 21.05867 | 169849.648 | 8.93 | | ^1B2u | 3 | 1.2272041 | 33.39392 | 269340.173 | 0.95 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0805365 | 2.19151 | 17675.720 | 98.04 | | ^3B2u | 2 | 0.7080008 | 19.26568 | 155388.219 | 19.33 | | ^3B2u | 3 | 1.1730607 | 31.92061 | 257457.068 | 2.60 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3419440 | 9.30477 | 75048.027 | 0.03 | | ^1B1g | 2 | 0.8534647 | 23.22396 | 187313.852 | 0.12 | | ^1B1g | 3 | 1.4823889 | 40.33785 | 325346.749 | 95.69 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.3342255 | 9.09474 | 73354.016 | 0.10 | | ^3B1g | 2 | 0.7700943 | 20.95533 | 169016.159 | 0.42 | | ^3B1g | 3 | 1.4282681 | 38.86515 | 313468.614 | 98.77 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5426232 | 14.76553 | 119092.020 | 94.03 | | ^1B1u | 2 | 0.8295630 | 22.57356 | 182068.041 | 0.12 | | ^1B1u | 3 | 0.8643097 | 23.51906 | 189694.049 | 6.95 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1641230 | 4.46601 | 36020.835 | 99.58 | | ^3B1u | 2 | 0.3652809 | 9.93980 | 80169.890 | 0.30 | | ^3B1u | 3 | 1.0255549 | 27.90677 | 225083.290 | 97.05 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1930281 | 5.25256 | 42364.778 | 83.08 | | ^1B2g | 2 | 0.7007327 | 19.06791 | 153793.039 | 16.79 | | ^1B2g | 3 | 1.2139322 | 33.03278 | 266427.319 | 1.10 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1749316 | 4.76013 | 38393.041 | 96.73 | | ^3B2g | 2 | 0.6191646 | 16.84832 | 135890.913 | 33.46 | | ^3B2g | 3 | 1.2354970 | 33.61958 | 271160.247 | 4.11 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1930281 | 5.25256 | 42364.778 | 83.08 | | ^1B3g | 2 | 0.7007327 | 19.06791 | 153793.039 | 16.79 | | ^1B3g | 3 | 1.2139322 | 33.03278 | 266427.319 | 1.10 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1749316 | 4.76013 | 38393.041 | 96.73 | | ^3B3g | 2 | 0.6191646 | 16.84832 | 135890.913 | 33.46 | | ^3B3g | 3 | 1.2354970 | 33.61958 | 271160.247 | 4.11 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3613730 | 9.83346 | 79312.196 | 0.03 | | ^1Au | 2 | 0.8295630 | 22.57356 | 182068.029 | 0.12 | | ^1Au | 3 | 1.3972531 | 38.02119 | 306661.606 | 96.07 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3636283 | 9.89483 | 79807.179 | 0.11 | | ^3Au | 2 | 0.7407963 | 20.15809 | 162585.997 | 0.42 | | ^3Au | 3 | 1.3540742 | 36.84623 | 297184.936 | 98.80 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.7468618731 2 ^1Ag -198.7421550533 3 ^1Ag -198.3243662918 1 ^3Ag -198.2209880917 2 ^3Ag -197.7394267348 3 ^3Ag -197.6605389635 1 ^1B3u -198.9691358598 2 ^1B3u -198.3149151275 3 ^1B3u -197.8616029372 1 ^3B3u -199.0082705659 2 ^3B3u -198.3808062457 3 ^3B3u -197.9157463482 1 ^1B2u -198.9691358598 2 ^1B2u -198.3149151275 3 ^1B2u -197.8616029372 1 ^3B2u -199.0082705659 2 ^3B2u -198.3808062457 3 ^3B2u -197.9157463482 1 ^1B1g -198.7468631009 2 ^1B1g -198.2353423612 3 ^1B1g -197.6064181977 1 ^3B1g -198.7545815835 2 ^3B1g -198.3187127818 3 ^3B1g -197.6605389633 1 ^1B1u -198.5461838991 2 ^1B1u -198.2592440343 3 ^1B1u -198.2244973847 1 ^3B1u -198.9246840744 2 ^3B1u -198.7235261767 3 ^3B1u -198.0632521343 1 ^1B2g -198.8957789394 2 ^1B2g -198.3880744207 3 ^1B2g -197.8748748779 1 ^3B2g -198.9138755068 2 ^3B2g -198.4696425102 3 ^3B2g -197.8533100716 1 ^1B3g -198.8957789394 2 ^1B3g -198.3880744207 3 ^1B3g -197.8748748779 1 ^3B3g -198.9138755068 2 ^3B3g -198.4696425102 3 ^3B3g -197.8533100716 1 ^1Au -198.7274341145 2 ^1Au -198.2592440857 3 ^1Au -197.6915539771 1 ^3Au -198.7251788055 2 ^3Au -198.3480107561 3 ^3Au -197.7347328627 Total SCF energy: -198.6669486384 Total RSTAR energy: -199.0888070743 Total CC3 energy: -199.1008962701 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2437259 | 6.63212 | 53491.648 | 0.04 | | ^1Ag | 2 | 0.2509298 | 6.82815 | 55072.721 | 0.12 | | ^1Ag | 3 | 0.6622787 | 18.02152 | 145353.378 | 14.41 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8675198 | 23.60641 | 190398.583 | 97.73 | | ^3Ag | 2 | 1.3426884 | 36.53641 | 294686.037 | 97.78 | | ^3Ag | 3 | 1.4118244 | 38.41770 | 309859.644 | 25.17 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1160529 | 3.15796 | 25470.677 | 87.12 | | ^1B3u | 2 | 0.6692923 | 18.21237 | 146892.687 | 10.72 | | ^1B3u | 3 | 1.1076852 | 30.14165 | 243108.792 | 0.73 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0804520 | 2.18921 | 17657.167 | 97.47 | | ^3B3u | 2 | 0.6002028 | 16.33235 | 131729.278 | 21.82 | | ^3B3u | 3 | 1.0470490 | 28.49165 | 229800.698 | 2.01 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1160529 | 3.15796 | 25470.677 | 87.12 | | ^1B2u | 2 | 0.6692923 | 18.21237 | 146892.687 | 10.72 | | ^1B2u | 3 | 1.1076852 | 30.14165 | 243108.792 | 0.73 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0804520 | 2.18921 | 17657.167 | 97.47 | | ^3B2u | 2 | 0.6002028 | 16.33235 | 131729.278 | 21.82 | | ^3B2u | 3 | 1.0470490 | 28.49165 | 229800.698 | 2.01 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2437260 | 6.63212 | 53491.678 | 0.02 | | ^1B1g | 2 | 0.6635220 | 18.05535 | 145626.253 | 0.05 | | ^1B1g | 3 | 1.4754975 | 40.15033 | 323834.277 | 92.76 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2324881 | 6.32632 | 51025.229 | 0.08 | | ^3B1g | 2 | 0.5825862 | 15.85298 | 127862.894 | 0.18 | | ^3B1g | 3 | 1.4206726 | 38.65847 | 311801.582 | 97.89 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5209299 | 14.17522 | 114330.899 | 91.69 | | ^1B1u | 2 | 0.6354157 | 17.29054 | 139457.628 | 0.05 | | ^1B1u | 3 | 0.6974621 | 18.97891 | 153075.240 | 5.83 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1692450 | 4.60539 | 37144.988 | 99.55 | | ^3B1u | 2 | 0.2715898 | 7.39033 | 59607.072 | 0.68 | | ^3B1u | 3 | 1.0177233 | 27.69366 | 223364.445 | 94.97 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1802514 | 4.90489 | 39560.599 | 75.76 | | ^1B2g | 2 | 0.6047479 | 16.45603 | 132726.814 | 22.10 | | ^1B2g | 3 | 1.1007367 | 29.95257 | 241583.787 | 0.80 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1683893 | 4.58211 | 36957.180 | 94.84 | | ^3B2g | 2 | 0.5165562 | 14.05621 | 113370.986 | 41.92 | | ^3B2g | 3 | 1.1182450 | 30.42899 | 245426.410 | 2.68 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1802514 | 4.90489 | 39560.599 | 75.76 | | ^1B3g | 2 | 0.6047479 | 16.45603 | 132726.814 | 22.10 | | ^1B3g | 3 | 1.1007367 | 29.95257 | 241583.787 | 0.80 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1683893 | 4.58211 | 36957.180 | 94.84 | | ^3B3g | 2 | 0.5165562 | 14.05621 | 113370.986 | 41.92 | | ^3B3g | 3 | 1.1182450 | 30.42899 | 245426.410 | 2.68 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2671816 | 7.27038 | 58639.590 | 0.02 | | ^1Au | 2 | 0.6354148 | 17.29052 | 139457.422 | 0.05 | | ^1Au | 3 | 1.3934308 | 37.91718 | 305822.707 | 94.56 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2696391 | 7.33725 | 59178.935 | 0.09 | | ^3Au | 2 | 0.5459033 | 14.85479 | 119811.930 | 0.17 | | ^3Au | 3 | 1.3497830 | 36.72946 | 296243.128 | 98.31 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.8571703873 2 ^1Ag -198.8499664876 3 ^1Ag -198.4386175456 1 ^3Ag -198.2333764856 2 ^3Ag -197.7582078801 3 ^3Ag -197.6890718367 1 ^1B3u -198.9848433256 2 ^1B3u -198.4316039373 3 ^1B3u -197.9932111008 1 ^3B3u -199.0204442954 2 ^3B3u -198.5006935129 3 ^3B3u -198.0538472368 1 ^1B2u -198.9848433256 2 ^1B2u -198.4316039373 3 ^1B2u -197.9932111008 1 ^3B2u -199.0204442954 2 ^3B2u -198.5006935129 3 ^3B2u -198.0538472368 1 ^1B1g -198.8571702478 2 ^1B1g -198.4373742339 3 ^1B1g -197.6253987237 1 ^3B1g -198.8684082184 2 ^3B1g -198.5183100551 3 ^3B1g -197.6802237151 1 ^1B1u -198.5799663609 2 ^1B1u -198.4654805567 3 ^1B1u -198.4034341498 1 ^3B1u -198.9316512503 2 ^3B1u -198.8293064657 3 ^3B1u -198.0831729675 1 ^1B2g -198.9206449167 2 ^1B2g -198.4961484035 3 ^1B2g -198.0001595362 1 ^3B2g -198.9325069666 2 ^3B2g -198.5843400470 3 ^3B2g -197.9826512555 1 ^1B3g -198.9206449167 2 ^1B3g -198.4961484035 3 ^1B3g -198.0001595362 1 ^3B3g -198.9325069666 2 ^3B3g -198.5843400470 3 ^3B3g -197.9826512555 1 ^1Au -198.8337146350 2 ^1Au -198.4654814940 3 ^1Au -197.7074654754 1 ^3Au -198.8312571992 2 ^3Au -198.5549929469 3 ^3Au -197.7511132523 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1517.206 287.148 Date and time (Linux) : Wed Oct 9 10:07:45 2019 Host name : nazare020.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 25 minutes 17 seconds Total wall time used in DALTON: 4 minutes 47 seconds Date and time (Linux) : Wed Oct 9 10:07:45 2019 Host name : nazare020.cluster