************************************************************************ *************** 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 10:10:59 2019 Host name : nazare077.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 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-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 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-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 18.0000 94 70 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 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: 16 8 8 3 16 8 8 3 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F s 7 + 8 5 F pz 13 - 14 6 F pz 19 - 20 7 F pz 25 - 26 8 F dxx 27 + 28 9 F dyy 33 + 34 10 F dzz 37 + 38 11 F dxx 39 + 40 12 F dyy 45 + 46 13 F dzz 49 + 50 14 F fxxz 55 - 56 15 F fyyz 65 - 66 16 F fzzz 69 - 70 Symmetry B3u( 2) 17 F px 9 + 10 18 F px 15 + 16 19 F px 21 + 22 20 F dxz 31 - 32 21 F dxz 43 - 44 22 F fxxx 51 + 52 23 F fxyy 57 + 58 24 F fxzz 61 + 62 Symmetry B2u( 3) 25 F py 11 + 12 26 F py 17 + 18 27 F py 23 + 24 28 F dyz 35 - 36 29 F dyz 47 - 48 30 F fxxy 53 + 54 31 F fyyy 63 + 64 32 F fyzz 67 + 68 Symmetry B1g( 4) 33 F dxy 29 + 30 34 F dxy 41 + 42 35 F fxyz 59 - 60 Symmetry B1u( 5) 36 F s 1 - 2 37 F s 3 - 4 38 F s 5 - 6 39 F s 7 - 8 40 F pz 13 + 14 41 F pz 19 + 20 42 F pz 25 + 26 43 F dxx 27 - 28 44 F dyy 33 - 34 45 F dzz 37 - 38 46 F dxx 39 - 40 47 F dyy 45 - 46 48 F dzz 49 - 50 49 F fxxz 55 + 56 50 F fyyz 65 + 66 51 F fzzz 69 + 70 Symmetry B2g( 6) 52 F px 9 - 10 53 F px 15 - 16 54 F px 21 - 22 55 F dxz 31 + 32 56 F dxz 43 + 44 57 F fxxx 51 - 52 58 F fxyy 57 - 58 59 F fxzz 61 - 62 Symmetry B3g( 7) 60 F py 11 - 12 61 F py 17 - 18 62 F py 23 - 24 63 F dyz 35 + 36 64 F dyz 47 + 48 65 F fxxy 53 - 54 66 F fyyy 63 - 64 67 F fyzz 67 - 68 Symmetry Au ( 8) 68 F dxy 29 - 30 69 F dxy 41 - 42 70 F fxyz 59 + 60 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 405067 ( 13.1% ) HERMIT - Megabytes written: 4.644 Time used in TWOINT is 0.35 seconds Total CPU time used in HERMIT: 0.37 seconds Total wall time used in HERMIT: 0.10 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -26.384764 -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 10:11:00 2019 Host name : nazare077.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 70 | 16 8 8 3 16 8 8 3 @ Number of basis functions 70 | 16 8 8 3 16 8 8 3 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -198.638780176 1.63D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002357 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.725013658 3.38D-01 -8.62D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001490 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.728890003 6.84D-02 -3.88D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002489 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.729267513 2.22D-02 -3.78D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001979 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 5 -198.729293968 5.39D-03 -2.65D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002152 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -198.729295354 5.50D-04 -1.39D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002104 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -198.729295371 4.99D-05 -1.69D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002107 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -198.729295371 3.30D-06 -1.48D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002107 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -198.729295371 4.56D-07 -9.38D-13 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.729295370732 4.56D-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 -26.43837039 -1.71433136 -0.70664497 0.68093862 0.97774384 2.12902229 2.14668808 3.20268931 3.81120937 7.05122156 7.23197362 8.71481241 8.91289789 9.27346488 13.27867771 22.05490847 2 B3u -0.78867963 0.80339598 1.90450499 3.77358063 7.03841768 7.32727706 8.62760826 8.85264454 3 B2u -0.78867963 0.80339598 1.90450499 3.77358063 7.03841768 7.32727706 8.62760826 8.85264454 4 B1g 2.12902229 7.23197362 8.71481241 5 B1u -26.43818412 -1.52573581 0.01095101 0.76748540 1.19448770 2.28570531 3.17875451 3.41077683 4.83421367 7.35208092 7.77443546 8.82213113 9.05370862 10.74328908 14.33207956 22.21565693 6 B2g -0.68565031 0.93899130 2.68029603 3.98510990 7.33676236 7.51668346 8.99298222 9.21677477 7 B3g -0.68565031 0.93899130 2.68029603 3.98510990 7.33676236 7.51668346 8.99298222 9.21677477 8 Au 2.28570531 7.35208092 8.82213113 E(LUMO) : 0.01095101 au (symmetry 5) - E(HOMO) : -0.68565031 au (symmetry 7) ------------------------------------------ gap : 0.69660132 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.155 0.031 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.729295370732 @ Nuclear repulsion: 27.931034482759 @ Electronic energy: -226.660329853490 @ Final gradient norm: 0.000000456037 Date and time (Linux) : Wed Oct 9 10:11:00 2019 Host name : nazare077.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 0.7037 -0.0032 0.0050 0.0335 -0.0004 -0.0000 0.0802 2 F :s -0.0122 0.6684 0.1483 -0.2239 0.0454 -0.0000 0.5023 3 F :s 0.0039 0.0038 -0.0043 -0.5055 0.1100 -0.0000 -0.0557 4 F :s 0.0013 -0.0239 0.0569 2.0730 -0.2422 0.0000 -0.1183 5 F :pz -0.0015 -0.0546 0.6149 -0.0411 -0.1108 0.0000 -0.4394 6 F :pz 0.0004 -0.0185 0.0366 -0.1405 -1.0813 -0.0000 0.0939 7 F :pz 0.0005 0.0080 0.0083 0.2222 0.9669 -0.0000 0.3136 8 F :dxx 0.0009 0.0004 0.0005 -0.0503 0.0089 0.0049 -0.0067 9 F :dyy 0.0009 0.0004 0.0005 -0.0503 0.0089 -0.0049 -0.0067 10 F :dzz 0.0008 0.0013 -0.0032 -0.0517 0.0125 0.0000 -0.0184 11 F :dxx 0.0017 0.0006 0.0005 -0.3570 0.0565 -0.3511 0.1083 12 F :dyy 0.0017 0.0006 0.0005 -0.3570 0.0565 0.3511 0.1083 13 F :dzz 0.0016 0.0085 -0.0222 -0.3781 0.1569 -0.0000 -0.3977 14 F :fxxz 0.0001 0.0018 -0.0035 0.0123 0.0721 0.0044 -0.0049 15 F :fyyz 0.0001 0.0018 -0.0035 0.0123 0.0721 -0.0044 -0.0049 16 F :fzzz 0.0001 0.0002 0.0001 0.0116 0.0694 -0.0000 -0.0046 Orbital 8 9 10 11 12 13 1 F :s 0.6335 -0.1078 0.0904 0.0000 -0.0000 -0.0548 2 F :s 2.9070 -0.4270 0.3498 -0.0000 -0.0000 -0.2109 3 F :s -0.9587 0.1053 -0.1393 -0.0000 0.0000 0.0981 4 F :s 0.7316 -0.0440 0.0927 -0.0000 -0.0000 -0.0529 5 F :pz -0.1079 -2.4177 -0.3081 0.0000 -0.0000 0.1731 6 F :pz 0.2132 3.9644 0.6340 0.0000 -0.0000 -1.9178 7 F :pz -0.0601 0.0978 -0.0552 0.0000 0.0000 0.2769 8 F :dxx -0.1360 0.0182 -0.0301 -0.0119 -0.4081 -0.1968 9 F :dyy -0.1360 0.0182 -0.0301 0.0119 0.4081 -0.1968 10 F :dzz -0.1339 0.0204 -0.0185 0.0000 -0.0000 0.4476 11 F :dxx -0.8389 0.0031 -0.0870 -0.0031 0.1975 0.1852 12 F :dyy -0.8389 0.0031 -0.0870 0.0031 -0.1975 0.1852 13 F :dzz -0.6480 0.1907 -0.1014 0.0000 0.0000 -0.1715 14 F :fxxz -0.0124 -0.2861 0.2267 -0.3525 0.0129 0.2697 15 F :fyyz -0.0124 -0.2861 0.2267 0.3525 -0.0129 0.2697 16 F :fzzz -0.0078 -0.2690 -0.2254 -0.0000 0.0000 0.2819 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6883 -0.2582 0.1601 -2.4385 0.1643 0.0000 0.0536 2 F :px -0.0015 -0.8509 -0.2765 4.0470 -0.0546 0.0000 0.3018 3 F :px -0.0117 0.9016 0.0706 0.2229 -0.0462 -0.0000 -0.0787 4 F :dxz -0.0018 -0.0025 -0.0121 0.0094 0.0725 0.0000 0.7986 5 F :dxz -0.0105 0.0056 0.6611 0.0471 0.0231 -0.0000 -0.3566 6 F :fxxx -0.0006 0.0611 0.0234 -0.2972 -0.1278 -0.1443 -0.0434 7 F :fxyy -0.0006 0.0611 0.0234 -0.2972 -0.1278 0.4329 -0.0434 8 F :fxzz 0.0026 0.0579 0.0081 -0.2765 0.4186 -0.0000 -0.1163 Orbital 8 1 F :px 0.0472 2 F :px 3.1994 3 F :px -0.4178 4 F :dxz -0.1098 5 F :dxz 0.0631 6 F :fxxx -0.5277 7 F :fxyy -0.5277 8 F :fxzz -0.5755 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6883 -0.2582 0.1601 -2.4385 0.1643 0.0000 0.0536 2 F :py -0.0015 -0.8509 -0.2765 4.0470 -0.0546 0.0000 0.3018 3 F :py -0.0117 0.9016 0.0706 0.2229 -0.0462 -0.0000 -0.0787 4 F :dyz -0.0018 -0.0025 -0.0121 0.0094 0.0725 0.0000 0.7986 5 F :dyz -0.0105 0.0056 0.6611 0.0471 0.0231 -0.0000 -0.3566 6 F :fxxy -0.0006 0.0611 0.0234 -0.2972 -0.1278 0.4329 -0.0434 7 F :fyyy -0.0006 0.0611 0.0234 -0.2972 -0.1278 -0.1443 -0.0434 8 F :fyzz 0.0026 0.0579 0.0081 -0.2765 0.4186 -0.0000 -0.1163 Orbital 8 1 F :py 0.0472 2 F :py 3.1994 3 F :py -0.4178 4 F :dyz -0.1098 5 F :dyz 0.0631 6 F :fxxy -0.5277 7 F :fyyy -0.5277 8 F :fyzz -0.5755 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0097 0.0238 0.8162 2 F :dxy 0.7022 0.0061 -0.3950 3 F :fxyz -0.0088 0.7050 -0.0257 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7037 -0.0011 0.0018 0.0426 -0.0757 -0.0000 -0.1164 2 F :s -0.0121 0.7197 -0.1753 -0.0614 -0.4682 -0.0000 -0.4177 3 F :s 0.0040 0.0044 -0.0095 -0.3003 -0.6256 0.0000 -0.2710 4 F :s 0.0005 0.0079 -0.1313 0.9392 4.1991 -0.0000 2.5800 5 F :pz -0.0014 0.0726 0.7298 -0.2422 0.0419 0.0000 -0.8944 6 F :pz 0.0006 -0.0043 -0.0500 -0.6446 0.5980 -0.0000 1.4845 7 F :pz 0.0008 -0.0120 0.2376 0.9891 -1.8663 0.0000 -1.1610 8 F :dxx 0.0009 0.0012 -0.0023 -0.0344 -0.0445 -0.0013 -0.0143 9 F :dyy 0.0009 0.0012 -0.0023 -0.0344 -0.0445 0.0013 -0.0143 10 F :dzz 0.0008 -0.0003 0.0004 -0.0281 -0.0575 -0.0000 -0.0031 11 F :dxx 0.0018 0.0023 -0.0064 -0.1953 -0.4789 0.3591 -0.4859 12 F :dyy 0.0018 0.0023 -0.0064 -0.1953 -0.4789 -0.3591 -0.4859 13 F :dzz 0.0016 -0.0012 0.0018 -0.2382 -0.4704 0.0000 0.3002 14 F :fxxz 0.0001 -0.0001 0.0043 0.0430 -0.0379 0.0019 -0.1120 15 F :fyyz 0.0001 -0.0001 0.0043 0.0430 -0.0379 -0.0019 -0.1120 16 F :fzzz 0.0001 0.0004 0.0048 0.0445 -0.0402 -0.0000 -0.0991 Orbital 8 9 10 11 12 1 F :s -0.6030 0.1566 0.0000 0.1035 0.0000 2 F :s -2.7797 0.8039 0.0000 0.2361 0.0000 3 F :s 1.0702 -0.2440 -0.0000 -0.0861 -0.0000 4 F :s -1.8627 0.4554 -0.0000 -0.3192 0.0000 5 F :pz -0.6624 -2.3797 -0.0000 0.4092 0.0000 6 F :pz 0.9884 3.9438 0.0000 0.5267 -0.0000 7 F :pz 0.5543 0.2447 0.0000 -0.1433 -0.0000 8 F :dxx 0.1432 -0.0174 0.0203 -0.1000 0.4107 9 F :dyy 0.1432 -0.0174 -0.0203 -0.1000 -0.4107 10 F :dzz 0.1323 -0.0425 0.0000 0.1496 -0.0000 11 F :dxx 0.9130 -0.1608 -0.0038 0.0632 -0.2118 12 F :dyy 0.9130 -0.1608 0.0038 0.0632 0.2118 13 F :dzz 0.8014 -0.5286 -0.0000 -0.0042 -0.0000 14 F :fxxz -0.0753 -0.2129 -0.3539 0.0735 0.0202 15 F :fyyz -0.0753 -0.2129 0.3539 0.0735 -0.0202 16 F :fzzz -0.0726 -0.3006 -0.0000 -0.3048 0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7410 -0.1841 -0.0534 -2.5091 0.0000 -0.1113 -0.0966 2 F :px -0.0075 -0.9229 0.2341 4.1641 0.0000 -0.2597 3.2111 3 F :px 0.0043 1.2191 -0.2756 0.0524 -0.0000 0.1036 -0.5187 4 F :dxz -0.0003 0.0054 0.0092 0.0004 -0.0000 -0.1750 -0.3761 5 F :dxz 0.0015 0.0178 0.7872 0.0036 0.0000 0.0215 0.2227 6 F :fxxx 0.0004 0.0637 -0.0197 -0.2910 -0.1444 -0.0497 -0.5140 7 F :fxyy 0.0004 0.0637 -0.0197 -0.2910 0.4331 -0.0497 -0.5140 8 F :fxzz 0.0014 0.0649 -0.0005 -0.3086 -0.0000 0.4932 -0.4993 Orbital 8 1 F :px 0.0690 2 F :px -1.5716 3 F :px 0.1194 4 F :dxz -0.7329 5 F :dxz 0.4832 6 F :fxxx 0.2854 7 F :fxyy 0.2854 8 F :fxzz 0.1162 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7410 -0.1841 -0.0534 -2.5091 -0.0000 -0.1113 -0.0966 2 F :py -0.0075 -0.9229 0.2341 4.1641 -0.0000 -0.2597 3.2111 3 F :py 0.0043 1.2191 -0.2756 0.0524 0.0000 0.1036 -0.5187 4 F :dyz -0.0003 0.0054 0.0092 0.0004 0.0000 -0.1750 -0.3761 5 F :dyz 0.0015 0.0178 0.7872 0.0036 -0.0000 0.0215 0.2227 6 F :fxxy 0.0004 0.0637 -0.0197 -0.2910 0.4331 -0.0497 -0.5140 7 F :fyyy 0.0004 0.0637 -0.0197 -0.2910 -0.1444 -0.0497 -0.5140 8 F :fyzz 0.0014 0.0649 -0.0005 -0.3086 -0.0000 0.4932 -0.4993 Orbital 8 1 F :py 0.0690 2 F :py -1.5716 3 F :py 0.1194 4 F :dyz -0.7329 5 F :dyz 0.4832 6 F :fxxy 0.2854 7 F :fyyy 0.2854 8 F :fyzz 0.1162 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0026 -0.0407 -0.8213 2 F :dxy 0.7183 0.0076 0.4236 3 F :fxyz 0.0039 0.7077 -0.0405 Total CPU time used in SIRIUS : 0.20 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 10:11:00 2019 Host name : nazare077.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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 95 Number of t2 amplitudes : 20492 Total number of amplitudes in ccsd : 20587 Iter. 1: Coupled cluster MP2 energy : -199.3010398897932305 Iter. 1: Coupled cluster CC2 energy : -199.3010247100683614 Iter. 2: Coupled cluster CC2 energy : -199.3096003539332060 Iter. 3: Coupled cluster CC2 energy : -199.3114800391447261 Iter. 4: Coupled cluster CC2 energy : -199.3114226562598503 Iter. 5: Coupled cluster CC2 energy : -199.3114113659251245 Iter. 6: Coupled cluster CC2 energy : -199.3114218646193478 Iter. 7: Coupled cluster CC2 energy : -199.3114221177973207 Iter. 8: Coupled cluster CC2 energy : -199.3114219080803196 Iter. 9: Coupled cluster CC2 energy : -199.3114219101480273 CC2 energy converged to within 0.10D-07 is -199.311421910148 Final 2-norm of the CC vector function: 1.16531898D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7292953707 Total MP2 energy: -199.3010398898 Total CC2 energy: -199.3114219101 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20587 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9383829208 25.5346981932 2 1.0636262402 28.9427422773 3 1.0835803196 29.4857203995 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.373038989374265 @@ 1 2 -198.247795669970571 @@ 1 3 -198.227841590527930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.5347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3381 % Double Excitation Contribution : 11.6619 % ||T1||/||T2|| : 2.7523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.916969 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | 10619 | 0.185181 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.203726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.187977 Printed all double excitations greater than 0.068299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.9427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2034 % Double Excitation Contribution : 4.7966 % ||T1||/||T2|| : 4.4551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.903689 | | 2 2 | 1 1 | 40 | | -0.220690 | | 3 3 | 1 1 | 47 | | -0.220690 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.081162 | | 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | -0.081401 | | 1 5 5 1 | 1 1 2 3 | 70 29 | 12642 | 0.050694 | | 2 5 6 1 | 1 1 1 3 | 83 29 | 13630 | -0.048485 | | 3 5 7 1 | 1 1 1 3 | 90 29 | 14232 | -0.048485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.195144 Printed all double excitations greater than 0.043802 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.4857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3094 % Double Excitation Contribution : 9.6906 % ||T1||/||T2|| : 3.0527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.368599 | | 2 2 | 1 1 | 40 | | 0.492199 | | 3 3 | 1 1 | 47 | | 0.492199 | | 6 6 | 1 1 | 82 | | -0.361989 | | 7 7 | 1 1 | 89 | | -0.361989 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | 11130 | -0.097397 | | 7 5 3 1 | 1 1 1 3 | 50 29 | 11452 | -0.097397 | | 2 5 6 1 | 1 1 1 3 | 83 29 | 13630 | 0.146449 | | 3 5 7 1 | 1 1 1 3 | 90 29 | 14232 | 0.146449 | | 3 2 7 6 | 1 1 1 1 | 90 83 | 14286 | -0.070768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.190063 Printed all double excitations greater than 0.062259 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41079 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 68 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8584227884 23.3588723088 2 0.9904968740 26.9527909984 3 1.0360582095 28.1925780027 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.452999121783620 @@ 1 2 -198.320925036102778 @@ 1 3 -198.275363700642487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5570 % Double Excitation Contribution (+/-): 0.2623 % / 1.1807 % ||T1||/||T2|| : 8.2644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.968561 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.057104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.198552 Printed all double excitations greater than 0.024025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7996 % Double Excitation Contribution (+/-): 0.5353 % / 0.6651 % ||T1||/||T2|| : 9.0721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.267278 | | 2 2 | 1 1 | 40 | | 0.591168 | | 3 3 | 1 1 | 47 | | 0.591162 | | 6 6 | 1 1 | 82 | | 0.304864 | | 7 7 | 1 1 | 89 | | 0.304854 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.037736 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.037736 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.042816 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.042816 | | 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | -0.022994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198796 Printed all double excitations greater than 0.021913 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9810 % Double Excitation Contribution (+/-): 0.7751 % / 1.2439 % ||T1||/||T2|| : 6.9664 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 | 40 | | 0.673912 | | 3 3 | 1 1 | 47 | | -0.673888 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.052971 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | 0.052964 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.058738 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.058739 | | 3 2 7 6 | 1 1 1 1 | 90 83 | (-) 14286 | -0.033175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.197971 Printed all double excitations greater than 0.028418 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no. 53 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1277964870 3.4775193097 2 0.9349787475 25.4420659260 3 0.9547112760 25.9790153416 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.183625423099926 @@ 2 2 -198.376443162662383 @@ 2 3 -198.356710634118059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5452 % Double Excitation Contribution : 5.4548 % ||T1||/||T2|| : 4.1632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.966456 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.173520 | | 1 5 6 1 | 7 3 1 3 | 59 31 | 11483 | -0.049822 | | 4 5 7 1 | 1 3 1 3 | 66 31 | 11490 | -0.046865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.194469 Printed all double excitations greater than 0.046711 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6474 % Double Excitation Contribution : 9.3526 % ||T1||/||T2|| : 3.1132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | -0.284354 | | 5 6 | 2 1 | 53 | | 0.903323 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.175567 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | -0.146531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.190418 Printed all double excitations greater than 0.061164 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3608 % Double Excitation Contribution : 5.6392 % ||T1||/||T2|| : 4.0906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.910741 | | 5 6 | 2 1 | 53 | | 0.332626 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.055266 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.157031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.194279 Printed all double excitations greater than 0.047494 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no. 53 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0856046133 2.3294200234 2 0.9101596994 24.7667052718 3 0.9339590219 25.4143177819 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.225817296821219 @@ 2 2 -198.401262210784608 @@ 2 3 -198.377462888224443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5639 % Double Excitation Contribution (+/-): 0.3046 % / 1.1315 % ||T1||/||T2|| : 8.2845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.985034 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.072633 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.029509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198559 Printed all double excitations greater than 0.023967 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5742 % Double Excitation Contribution (+/-): 0.4853 % / 0.9405 % ||T1||/||T2|| : 8.3150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.631421 | | 5 6 | 2 1 | 53 | | 0.757317 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.028016 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.038721 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.039638 | | 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | 0.025945 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.026408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198569 Printed all double excitations greater than 0.023881 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3508 % Double Excitation Contribution (+/-): 1.8882 % / 2.7610 % ||T1||/||T2|| : 4.5287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.747821 | | 5 6 | 2 1 | 53 | | -0.611876 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.092941 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | -0.076206 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | 0.079596 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.105896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.195295 Printed all double excitations greater than 0.043124 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1277964870 3.4775193097 2 0.9349787475 25.4420659260 3 0.9547112760 25.9790153416 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.183625423099926 @@ 3 2 -198.376443162662383 @@ 3 3 -198.356710634118059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5452 % Double Excitation Contribution : 5.4548 % ||T1||/||T2|| : 4.1632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.966456 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.173520 | | 7 5 1 1 | 7 8 1 3 | 7 36 | 11771 | -0.046865 | | 7 5 1 1 | 7 8 2 3 | 14 36 | 11778 | -0.049822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.194469 Printed all double excitations greater than 0.046711 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6474 % Double Excitation Contribution : 9.3526 % ||T1||/||T2|| : 3.1132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | -0.284354 | | 5 7 | 2 1 | 56 | | 0.903323 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.175567 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | -0.146531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.190418 Printed all double excitations greater than 0.061164 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3608 % Double Excitation Contribution : 5.6392 % ||T1||/||T2|| : 4.0906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.910741 | | 5 7 | 2 1 | 56 | | 0.332626 | +-----------------------------------------------------------------------------+ | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.157031 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.055266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.194279 Printed all double excitations greater than 0.047494 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0856046133 2.3294200234 2 0.9101596994 24.7667052718 3 0.9339590219 25.4143177819 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.225817296821219 @@ 3 2 -198.401262210784608 @@ 3 3 -198.377462888224443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5639 % Double Excitation Contribution (+/-): 0.3046 % / 1.1315 % ||T1||/||T2|| : 8.2845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.985034 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.072633 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.029509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198559 Printed all double excitations greater than 0.023967 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5742 % Double Excitation Contribution (+/-): 0.4853 % / 0.9405 % ||T1||/||T2|| : 8.3150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.631421 | | 5 7 | 2 1 | 56 | | 0.757317 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.028016 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.038721 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.039638 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.026408 | | 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | 0.025945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198569 Printed all double excitations greater than 0.023881 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3508 % Double Excitation Contribution (+/-): 1.8882 % / 2.7610 % ||T1||/||T2|| : 4.5287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.747821 | | 5 7 | 2 1 | 56 | | -0.611876 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.092941 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | -0.076206 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | 0.079596 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.105896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.195295 Printed all double excitations greater than 0.043124 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0615210639 28.8854575173 2 1.0630914694 28.9281904236 3 1.1212114855 30.5097165121 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.249900846228940 @@ 4 2 -198.248330440768910 @@ 4 3 -198.190210424663547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.8855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9824 % Double Excitation Contribution : 7.0176 % ||T1||/||T2|| : 3.6400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.681113 | | 3 2 | 1 1 | 10 | | -0.681113 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.138291 | | 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | -0.138291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.192855 Printed all double excitations greater than 0.052982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.9282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2501 % Double Excitation Contribution : 7.7499 % ||T1||/||T2|| : 3.4501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.677931 | | 3 2 | 1 1 | 10 | | 0.677931 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | -0.059305 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.059305 | | 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.142586 | | 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.142586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.192094 Printed all double excitations greater than 0.055677 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.5097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6891 % Double Excitation Contribution : 6.3109 % ||T1||/||T2|| : 3.8530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.683040 | | 7 6 | 1 1 | 30 | | -0.683040 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.117436 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.117436 | | 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | -0.062535 | | 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.062535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.193586 Printed all double excitations greater than 0.050243 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0360572616 28.1925522099 2 1.0614510873 28.8835533573 3 1.1067535805 30.1162969041 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.275364648513317 @@ 4 2 -198.249970822820671 @@ 4 3 -198.204668329671932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.1926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9811 % Double Excitation Contribution (+/-): 0.7750 % / 1.2439 % ||T1||/||T2|| : 6.9665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.673896 | | 3 2 | 1 1 | 10 | | 0.673896 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.052966 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.052966 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.058737 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.058737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.197971 Printed all double excitations greater than 0.028418 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.8836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9241 % Double Excitation Contribution (+/-): 1.2145 % / 1.8613 % ||T1||/||T2|| : 5.6135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.695461 | | 3 2 | 1 1 | 10 | | 0.695461 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.064323 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.064323 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.070714 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.070714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.196900 Printed all double excitations greater than 0.035076 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.1163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3609 % Double Excitation Contribution (+/-): 1.5170 % / 2.1221 % ||T1||/||T2|| : 5.1458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | -0.678878 | | 7 6 | 1 1 | 30 | | -0.678878 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.046791 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.046791 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | -0.059955 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | 0.064781 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | -0.059955 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | 0.064781 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.049326 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.049326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.196327 Printed all double excitations greater than 0.038153 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20313 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 83 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5154855514 14.0270753940 2 0.9762613429 26.5654224914 3 1.0287798609 27.9945240612 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.795936358740192 @@ 5 2 -198.335160567231270 @@ 5 3 -198.282642049294168 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8011 % Double Excitation Contribution : 3.1989 % ||T1||/||T2|| : 5.5010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.933173 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.080384 | | 7 1 3 1 | 5 2 1 2 | 54 15 | 1398 | 0.049607 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.036294 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.036295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.196775 Printed all double excitations greater than 0.035771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8662 % Double Excitation Contribution : 6.1338 % ||T1||/||T2|| : 3.9119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.684401 | | 3 7 | 1 1 | 90 | | -0.684404 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.118688 | | 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | -0.118688 | | 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | -0.052665 | | 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | 0.052666 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.068393 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.068394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.193769 Printed all double excitations greater than 0.049533 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3390 % Double Excitation Contribution : 8.6610 % ||T1||/||T2|| : 3.2475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.545285 | | 3 7 | 1 1 | 90 | | 0.545289 | | 5 1 | 1 2 | 15 | | -0.369551 | | 5 1 | 2 3 | 30 | | -0.365489 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.122296 | | 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.122295 | | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | -0.112967 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.059023 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.059025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.191143 Printed all double excitations greater than 0.058859 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40530 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 83 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1801015386 4.9008121649 2 0.9173228848 24.9616254641 3 0.9535754551 25.9481080815 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.131320371500749 @@ 5 2 -198.394099025304371 @@ 5 3 -198.357846455062401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5338 % Double Excitation Contribution (+/-): 0.1179 % / 0.3483 % ||T1||/||T2|| : 14.6117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.987381 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.016501 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.014331 | | 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.014789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199533 Printed all double excitations greater than 0.013656 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2937 % Double Excitation Contribution (+/-): 0.7327 % / 0.9737 % ||T1||/||T2|| : 7.5898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.670168 | | 3 7 | 1 1 | 90 | | 0.670156 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.052381 | | 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.052381 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | -0.045254 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | -0.045253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.198286 Printed all double excitations greater than 0.026125 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8032 % Double Excitation Contribution (+/-): 0.8684 % / 1.3284 % ||T1||/||T2|| : 6.6724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.694861 | | 3 7 | 1 1 | 90 | | -0.694879 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.056819 | | 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | -0.056817 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | -0.052316 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | 0.052318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.197791 Printed all double excitations greater than 0.029643 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 53 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2193020037 5.9675110797 2 0.8598487335 23.3976742488 3 1.0236810594 27.8557786165 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.092119906484214 @@ 6 2 -198.451573176681023 @@ 6 3 -198.287740850722599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0717 % Double Excitation Contribution : 6.9283 % ||T1||/||T2|| : 3.6652 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 | 22 | | 0.959316 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.205081 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.060453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.192947 Printed all double excitations greater than 0.052643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3751 % Double Excitation Contribution : 6.6249 % ||T1||/||T2|| : 3.7543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.962252 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.168180 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.073483 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.064146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.193262 Printed all double excitations greater than 0.051478 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8848 % Double Excitation Contribution : 8.1152 % ||T1||/||T2|| : 3.3649 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 | 23 | | 0.952013 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | -0.081591 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.183295 | | 1 5 5 6 | 5 8 1 1 | 61 59 | 5629 | -0.059966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.191713 Printed all double excitations greater than 0.056974 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 53 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1876852766 5.1071761714 2 0.8395550063 22.8454538430 3 1.0097812815 27.4775464183 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.123736633573202 @@ 6 2 -198.471866903805164 @@ 6 3 -198.301640628672146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3525 % Double Excitation Contribution (+/-): 0.2933 % / 1.3542 % ||T1||/||T2|| : 7.7264 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 | 22 | | 0.984408 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.084000 | | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.025723 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.030218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.198346 Printed all double excitations greater than 0.025671 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6027 % Double Excitation Contribution (+/-): 0.9420 % / 1.4554 % ||T1||/||T2|| : 6.3807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.977916 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.080230 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.074459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.197588 Printed all double excitations greater than 0.030967 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6218 % Double Excitation Contribution (+/-): 1.2826 % / 2.0956 % ||T1||/||T2|| : 5.3480 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 | 23 | | 0.964530 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | -0.048968 | | 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | 0.088415 | | 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | 0.091703 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | 0.039498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.196593 Printed all double excitations greater than 0.036760 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2193020037 5.9675110797 2 0.8598487335 23.3976742488 3 1.0236810594 27.8557786165 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.092119906484214 @@ 7 2 -198.451573176681023 @@ 7 3 -198.287740850722628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0717 % Double Excitation Contribution : 6.9283 % ||T1||/||T2|| : 3.6652 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 | 25 | | 0.959316 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.205081 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.060453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.192947 Printed all double excitations greater than 0.052643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3751 % Double Excitation Contribution : 6.6249 % ||T1||/||T2|| : 3.7543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.962252 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.168180 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.073483 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.064146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.193262 Printed all double excitations greater than 0.051478 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8848 % Double Excitation Contribution : 8.1152 % ||T1||/||T2|| : 3.3649 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 | 26 | | 0.952013 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | -0.081591 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.183295 | | 1 5 5 7 | 4 10 1 1 | 60 64 | 6108 | -0.059966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.191713 Printed all double excitations greater than 0.056974 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1876852766 5.1071761714 2 0.8395550063 22.8454538430 3 1.0097812815 27.4775464183 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.123736633573202 @@ 7 2 -198.471866903805164 @@ 7 3 -198.301640628672175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3525 % Double Excitation Contribution (+/-): 0.2933 % / 1.3542 % ||T1||/||T2|| : 7.7264 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 | 25 | | 0.984408 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.084000 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.025723 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.030218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.198346 Printed all double excitations greater than 0.025671 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6027 % Double Excitation Contribution (+/-): 0.9420 % / 1.4554 % ||T1||/||T2|| : 6.3807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.977916 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.080230 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.074459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.197588 Printed all double excitations greater than 0.030967 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6218 % Double Excitation Contribution (+/-): 1.2826 % / 2.0956 % ||T1||/||T2|| : 5.3480 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 | 26 | | 0.964530 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | -0.048968 | | 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | 0.088415 | | 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | 0.091703 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | 0.039498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.196593 Printed all double excitations greater than 0.036760 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9750770926 26.5331974011 2 0.9762610934 26.5654157007 3 1.2072524478 32.8510101964 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.336344817546632 @@ 8 2 -198.335160816786299 @@ 8 3 -198.104169462315951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.5332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0878 % Double Excitation Contribution : 5.9122 % ||T1||/||T2|| : 3.9893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.685067 | | 3 6 | 1 1 | 30 | | -0.684840 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.117956 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.117997 | | 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | 0.051468 | | 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | -0.051487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.193998 Printed all double excitations greater than 0.048630 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8661 % Double Excitation Contribution : 6.1339 % ||T1||/||T2|| : 3.9119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.684344 | | 3 6 | 1 1 | 30 | | 0.684462 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.118699 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.118679 | | 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | -0.052670 | | 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | -0.052664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.193769 Printed all double excitations greater than 0.049533 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4461 % Double Excitation Contribution : 7.5539 % ||T1||/||T2|| : 3.4983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 17 | | 0.681094 | | 7 2 | 1 1 | 10 | | 0.676006 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.060696 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.061160 | | 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | 0.136638 | | 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | 0.137678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.192298 Printed all double excitations greater than 0.054969 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9535738934 25.9480655848 2 0.9755134642 26.5450716775 3 1.1906823618 32.4001152185 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.357848016787727 @@ 8 2 -198.335908445906114 @@ 8 3 -198.120739548366146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.9481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8032 % Double Excitation Contribution (+/-): 0.8684 % / 1.3284 % ||T1||/||T2|| : 6.6724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.694865 | | 3 6 | 1 1 | 30 | | 0.694874 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.056818 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.056818 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.052317 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.052318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.197791 Printed all double excitations greater than 0.029643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4570 % Double Excitation Contribution (+/-): 1.0036 % / 1.5394 % ||T1||/||T2|| : 6.1907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.697112 | | 3 6 | 1 1 | 30 | | 0.697136 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.060069 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | -0.060068 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.055406 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | 0.055405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.197441 Printed all double excitations greater than 0.031893 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.4001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5153 % Double Excitation Contribution (+/-): 1.4213 % / 2.0634 % ||T1||/||T2|| : 5.2627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 17 | | 0.693568 | | 7 2 | 1 1 | 10 | | 0.693578 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | 0.065227 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | 0.071622 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | 0.065225 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | 0.071620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.196484 Printed all double excitations greater than 0.037335 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 95 Number of t2 amplitudes : 20492 Total number of amplitudes in ccsd : 20587 Iter. 1: Coupled cluster RSTAR energy : -199.3114219101480273 Iter. 1: Coupled cluster CCSD energy : -199.2886219375885730 Iter. 2: Coupled cluster CCSD energy : -199.2986879773974636 Iter. 3: Coupled cluster CCSD energy : -199.3036651601888707 Iter. 4: Coupled cluster CCSD energy : -199.3041238603366025 Iter. 5: Coupled cluster CCSD energy : -199.3042302118821567 Iter. 6: Coupled cluster CCSD energy : -199.3042193459880593 Iter. 7: Coupled cluster CCSD energy : -199.3042110184458409 Iter. 8: Coupled cluster CCSD energy : -199.3042030809410221 Iter. 9: Coupled cluster CCSD energy : -199.3042019551835722 Iter. 10: Coupled cluster CCSD energy : -199.3042014904228836 Iter. 11: Coupled cluster CCSD energy : -199.3042013134827926 Iter. 12: Coupled cluster CCSD energy : -199.3042013109158290 CCSD energy converged to within 0.10D-07 is -199.304201310916 Final 2-norm of the CC vector function: 1.16376905D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7292953707 Total RSTAR energy: -199.3114219101 Total CCSD energy: -199.3042013109 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20587 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3964781871 10.7887202793 2 0.7788881996 21.1946260564 3 0.9413453762 25.6153107056 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.907723123844647 @@ 1 2 -198.525313111296640 @@ 1 3 -198.362855934733233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2352 % Double Excitation Contribution : 99.7648 % ||T1||/||T2|| : 0.0486 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 | 40 | | -0.014224 | | 3 3 | 1 1 | 47 | | -0.014224 | | 5 5 | 1 2 | 68 | | -0.032552 | | 6 6 | 1 1 | 82 | | 0.019110 | | 7 7 | 1 1 | 89 | | 0.019110 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.574053 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.574053 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.384582 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.384582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.009700 Printed all double excitations greater than 0.199765 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.7663 % Double Excitation Contribution : 65.2337 % ||T1||/||T2|| : 0.7300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.563947 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.719282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9140 Printed all single excitations greater than 0.117926 Printed all double excitations greater than 0.161535 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.9824 % Double Excitation Contribution : 86.0176 % ||T1||/||T2|| : 0.4032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.158637 | | 1 1 | 2 3 | 28 | | 0.103302 | | 2 2 | 1 1 | 40 | | 0.092404 | | 3 3 | 1 1 | 47 | | 0.092404 | | 5 5 | 1 2 | 68 | | -0.288403 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.294545 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.294545 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.399059 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.438467 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.438467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9238 Printed all single excitations greater than 0.074786 Printed all double excitations greater than 0.185491 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41079 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8464334662 23.0326262559 2 0.9863274362 26.8393348245 3 1.0386762929 28.2638196751 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.457767844753278 @@ 1 2 -198.317873874670482 @@ 1 3 -198.265525018045281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8474 % Double Excitation Contribution (+/-): 0.1921 % / 1.9605 % ||T1||/||T2|| : 6.7420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.965396 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.084528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.197836 Printed all double excitations greater than 0.029344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7439 % Double Excitation Contribution (+/-): 0.3407 % / 0.9155 % ||T1||/||T2|| : 8.8662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.326077 | | 2 2 | 1 1 | 40 | | 0.546629 | | 3 3 | 1 1 | 47 | | 0.546629 | | 6 6 | 1 1 | 82 | | 0.356030 | | 7 7 | 1 1 | 89 | | 0.356030 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.024043 | | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.027483 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.024043 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.027483 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.038874 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.038874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198740 Printed all double excitations greater than 0.022415 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3845 % Double Excitation Contribution (+/-): 0.2958 % / 1.3197 % ||T1||/||T2|| : 7.8039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.931586 | | 2 2 | 1 1 | 40 | | 0.213214 | | 3 3 | 1 1 | 47 | | 0.213211 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | -0.062899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198378 Printed all double excitations greater than 0.025420 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1210878521 3.2949680663 2 0.7919231658 21.5493255282 3 0.9530097696 25.9327149971 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.183113458827364 @@ 2 2 -198.512278145158689 @@ 2 3 -198.351191541292621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0931 % Double Excitation Contribution : 8.9069 % ||T1||/||T2|| : 3.1980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.948301 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.255061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.190885 Printed all double excitations greater than 0.059689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.0082 % Double Excitation Contribution : 91.9918 % ||T1||/||T2|| : 0.2950 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 | 23 | | -0.103261 | | 1 2 | 4 1 | 25 | | -0.056828 | | 5 6 | 1 1 | 52 | | 0.239119 | | 5 6 | 2 1 | 53 | | -0.074787 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.917134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.056597 Printed all double excitations greater than 0.191825 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1157 % Double Excitation Contribution : 4.8843 % ||T1||/||T2|| : 4.4129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.495854 | | 5 6 | 2 1 | 53 | | 0.834219 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.052238 | | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.083176 | | 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.055772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.195055 Printed all double excitations greater than 0.044201 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0818106591 2.2261812772 2 0.7301092305 19.8672827851 3 0.9100823276 24.7645998799 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.222390651819097 @@ 2 2 -198.574092080461298 @@ 2 3 -198.394118983284329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1131 % Double Excitation Contribution (+/-): 0.1746 % / 1.7123 % ||T1||/||T2|| : 7.2109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.982154 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.102374 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.031263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198104 Printed all double excitations greater than 0.027473 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.3930 % Double Excitation Contribution (+/-): 2.6779 % / 79.9291 % ||T1||/||T2|| : 0.4589 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 | 23 | | -0.193228 | | 1 2 | 4 1 | 25 | | -0.105325 | | 5 6 | 1 1 | 52 | | 0.324146 | | 5 6 | 2 1 | 53 | | -0.094821 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.859507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.083410 Printed all double excitations greater than 0.181777 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3323 % Double Excitation Contribution (+/-): 0.2763 % / 1.3913 % ||T1||/||T2|| : 7.6788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.658142 | | 5 6 | 2 1 | 53 | | 0.731843 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | 0.047531 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.035453 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.029310 | | 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | 0.026792 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.028157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198325 Printed all double excitations greater than 0.025828 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1210878521 3.2949680663 2 0.7919231658 21.5493255282 3 0.9530097696 25.9327149971 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.183113458827364 @@ 3 2 -198.512278145158689 @@ 3 3 -198.351191541292621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0931 % Double Excitation Contribution : 8.9069 % ||T1||/||T2|| : 3.1980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.948301 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.255061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.190885 Printed all double excitations greater than 0.059689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.0082 % Double Excitation Contribution : 91.9918 % ||T1||/||T2|| : 0.2950 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 | 26 | | -0.103261 | | 1 3 | 4 1 | 28 | | -0.056828 | | 5 7 | 1 1 | 55 | | 0.239119 | | 5 7 | 2 1 | 56 | | -0.074787 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.917134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.056597 Printed all double excitations greater than 0.191825 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1157 % Double Excitation Contribution : 4.8843 % ||T1||/||T2|| : 4.4129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.495854 | | 5 7 | 2 1 | 56 | | 0.834219 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.052238 | | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.083176 | | 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.055772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.195055 Printed all double excitations greater than 0.044201 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0818106591 2.2261812772 2 0.7301092305 19.8672827851 3 0.9100823276 24.7645998799 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.222390651819097 @@ 3 2 -198.574092080461270 @@ 3 3 -198.394118983284301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1131 % Double Excitation Contribution (+/-): 0.1746 % / 1.7123 % ||T1||/||T2|| : 7.2109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.982154 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.102374 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.031263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198104 Printed all double excitations greater than 0.027473 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.3930 % Double Excitation Contribution (+/-): 2.6779 % / 79.9291 % ||T1||/||T2|| : 0.4589 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 | 26 | | -0.193228 | | 1 3 | 4 1 | 28 | | -0.105325 | | 5 7 | 1 1 | 55 | | 0.324146 | | 5 7 | 2 1 | 56 | | -0.094821 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.859507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.083410 Printed all double excitations greater than 0.181777 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3323 % Double Excitation Contribution (+/-): 0.2763 % / 1.3913 % ||T1||/||T2|| : 7.6788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.658142 | | 5 7 | 2 1 | 56 | | 0.731843 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | 0.047531 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.035453 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.029310 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.028157 | | 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | 0.026792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198325 Printed all double excitations greater than 0.025828 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3918282500 10.6621890543 2 0.8920726789 24.2745324100 3 1.0749960776 29.2521312907 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.912373060943878 @@ 4 2 -198.412128631971257 @@ 4 3 -198.229205233356907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0622 % Double Excitation Contribution : 99.9378 % ||T1||/||T2|| : 0.0250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.009777 | | 3 2 | 1 1 | 10 | | -0.009777 | | 6 7 | 1 1 | 37 | | 0.013474 | | 7 6 | 1 1 | 30 | | 0.013474 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.831424 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.534800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.004989 Printed all double excitations greater than 0.199938 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8171 % Double Excitation Contribution : 99.1829 % ||T1||/||T2|| : 0.0908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.054070 | | 3 2 | 1 1 | 10 | | -0.054070 | | 6 7 | 1 1 | 37 | | -0.032856 | | 7 6 | 1 1 | 30 | | -0.032856 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.512262 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.810805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.018079 Printed all double excitations greater than 0.199181 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8126 % Double Excitation Contribution : 5.1874 % ||T1||/||T2|| : 4.2752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.634522 | | 3 2 | 1 1 | 10 | | -0.634522 | | 6 7 | 1 1 | 37 | | 0.265563 | | 7 6 | 1 1 | 30 | | -0.265563 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | 1004 | -0.049389 | | 3 5 1 6 | 1 4 3 1 | 15 55 | 3687 | 0.049389 | | 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.107309 | | 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | -0.107309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.194744 Printed all double excitations greater than 0.045552 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3840634107 10.4508970304 2 0.8117126944 22.0878259948 3 1.0396936501 28.2915033744 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.920137900184812 @@ 4 2 -198.492488616537145 @@ 4 3 -198.264507660783067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2388 % Double Excitation Contribution (+/-): 0.0777 % / 99.6835 % ||T1||/||T2|| : 0.0489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.017219 | | 3 2 | 1 1 | 10 | | -0.017219 | | 6 7 | 1 1 | 37 | | -0.027516 | | 7 6 | 1 1 | 30 | | 0.027516 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.852939 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.496384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.009773 Printed all double excitations greater than 0.199761 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8585 % Double Excitation Contribution (+/-): 0.0974 % / 98.0441 % ||T1||/||T2|| : 0.1376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.082069 | | 3 2 | 1 1 | 10 | | -0.082069 | | 6 7 | 1 1 | 37 | | 0.047579 | | 7 6 | 1 1 | 30 | | -0.047579 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.471395 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.829646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.027265 Printed all double excitations greater than 0.198133 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5172 % Double Excitation Contribution (+/-): 0.2677 % / 1.2150 % ||T1||/||T2|| : 8.1512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.618079 | | 3 2 | 1 1 | 10 | | 0.618079 | | 6 7 | 1 1 | 37 | | 0.330354 | | 7 6 | 1 1 | 30 | | 0.330354 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.026886 | | 8 2 6 1 | 1 1 1 3 | 52 15 | (-) 1004 | -0.029718 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.026886 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (-) 3687 | 0.029718 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.049107 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.049107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.198512 Printed all double excitations greater than 0.024354 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20313 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5129659819 13.9585144208 2 0.8677923221 23.6138302924 3 0.8939118698 24.3245793393 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.791235328989814 @@ 5 2 -198.436408988769216 @@ 5 3 -198.410289441104993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3926 % Double Excitation Contribution : 5.6074 % ||T1||/||T2|| : 4.1029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.918569 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.117067 | | 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.058664 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.082668 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.082668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9352 Printed all single excitations greater than 0.194312 Printed all double excitations greater than 0.047360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2460 % Double Excitation Contribution : 98.7540 % ||T1||/||T2|| : 0.1123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.072896 | | 3 7 | 1 1 | 90 | | 0.072896 | | 6 2 | 1 1 | 43 | | -0.028852 | | 7 3 | 1 1 | 50 | | 0.028852 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.675793 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.675793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.022324 Printed all double excitations greater than 0.198750 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.6924 % Double Excitation Contribution : 88.3076 % ||T1||/||T2|| : 0.3639 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 | 15 | | 0.323090 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.623369 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.623369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.068388 Printed all double excitations greater than 0.187944 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40530 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1640330181 4.4635654774 2 0.4135730745 11.2538958289 3 0.4151993045 11.2981477981 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.140168292860722 @@ 5 2 -198.890628236424419 @@ 5 3 -198.889002006428910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4904 % Double Excitation Contribution (+/-): 0.1070 % / 0.4025 % ||T1||/||T2|| : 13.9731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.986859 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003641 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.009279 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.010400 | | 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.010232 | | 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | -0.006156 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.003678 | | 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | -0.004436 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008462 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008462 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.002900 | | 5 1 1 1 | 1 3 2 2 | 15 16 | (-) 1455 | -0.003178 | | 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003368 | | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.012668 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.010565 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.004516 | | 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.004203 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.005511 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.005511 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.007771 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.004775 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003213 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003213 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.010899 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.011016 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.004552 | | 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003102 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.005516 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.003818 | | 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003297 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004238 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.004591 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.005706 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003033 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003539 | | 7 1 3 1 | 2 7 1 3 | 51 33 | (+) 3123 | -0.003018 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004078 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007127 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004078 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007127 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004238 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003722 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.004591 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.005706 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003033 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003539 | | 1 1 5 1 | 2 7 1 3 | 58 33 | (+) 3130 | -0.003018 | | 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005240 | | 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.009461 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005822 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.004123 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.005481 | | 2 2 6 2 | 2 3 1 1 | 84 42 | (-) 4020 | -0.003368 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (+) 4022 | -0.002868 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003528 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005822 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.004123 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.005481 | | 1 3 5 3 | 8 3 2 1 | 77 49 | (-) 4685 | -0.003368 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (+) 4687 | -0.002868 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003528 | | 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.004489 | | 7 5 3 5 | 2 6 1 2 | 51 73 | (-) 6963 | 0.003142 | | 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003602 | | 1 5 5 5 | 3 2 1 2 | 59 69 | (-) 6587 | -0.002969 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.004045 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.004975 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.006781 | | 5 6 1 6 | 12 3 3 1 | 40 84 | (-) 8008 | -0.002972 | | 6 6 2 6 | 2 1 1 1 | 44 82 | (+) 7820 | -0.004172 | | 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.005539 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003454 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.004321 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.003964 | | 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | -0.003013 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.005825 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.008078 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.004975 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.006781 | | 5 7 1 7 | 9 1 3 1 | 37 89 | (+) 8485 | -0.004172 | | 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.005539 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003454 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.004321 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.003964 | | 5 7 1 7 | 5 3 3 1 | 33 91 | (-) 8673 | -0.002972 | | 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | -0.003013 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.005825 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.008078 | | 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003253 | | 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003253 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.007471 | | 2 2 5 1 | 7 5 2 3 | 52 19 | (-) 10396 | 0.003057 | | 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | 0.003157 | | 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003157 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004505 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004080 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.008617 | | 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | -0.003231 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004286 | | 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003216 | | 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003643 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.005135 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.002957 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.004039 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.004427 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003606 | | 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003253 | | 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003253 | | 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003157 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.007471 | | 4 3 6 1 | 3 5 1 3 | 55 19 | (-) 15023 | 0.003057 | | 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | -0.003157 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004505 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004080 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.008617 | | 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | -0.003231 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004286 | | 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003216 | | 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003643 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.005135 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.002957 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.004039 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.004427 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.199490 Printed all double excitations greater than 0.002855 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2974 % Double Excitation Contribution (+/-): 0.0744 % / 99.6282 % ||T1||/||T2|| : 0.0546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.031143 | | 3 7 | 1 1 | 90 | | 0.031143 | | 6 2 | 1 1 | 43 | | 0.019292 | | 7 3 | 1 1 | 50 | | -0.019292 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.698774 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.698774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.010907 Printed all double excitations greater than 0.199702 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4371 % Double Excitation Contribution (+/-): 0.0733 % / 99.4896 % ||T1||/||T2|| : 0.0663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.031688 | | 3 7 | 1 1 | 90 | | -0.031688 | | 5 1 | 1 2 | 15 | | -0.018448 | | 5 1 | 1 3 | 29 | | -0.031343 | | 6 2 | 1 1 | 43 | | 0.019042 | | 7 3 | 1 1 | 50 | | 0.019042 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.698217 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.698217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.013222 Printed all double excitations greater than 0.199562 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1987468820 5.4081777653 2 0.7150483103 19.4574542994 3 0.8823387872 24.0096597406 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.105454428965572 @@ 6 2 -198.589153000647116 @@ 6 3 -198.421862523761632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2720 % Double Excitation Contribution : 14.7280 % ||T1||/||T2|| : 2.4062 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 | 22 | | 0.917834 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.346789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.184686 Printed all double excitations greater than 0.076754 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.0485 % Double Excitation Contribution : 85.9515 % ||T1||/||T2|| : 0.4043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | -0.110380 | | 5 2 | 1 1 | 22 | | 0.345293 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.887832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.074963 Printed all double excitations greater than 0.185420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2194 % Double Excitation Contribution : 5.7806 % ||T1||/||T2|| : 4.0372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.957690 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.138375 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.050460 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.052457 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.048859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.194133 Printed all double excitations greater than 0.048086 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1782219787 4.8496667377 2 0.6388495892 17.3839816246 3 0.8562427015 23.2995491266 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.125979332191520 @@ 6 2 -198.665351721698926 @@ 6 3 -198.447958609450296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1499 % Double Excitation Contribution (+/-): 0.1431 % / 2.7071 % ||T1||/||T2|| : 5.8383 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 | 22 | | 0.977831 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.142879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197129 Printed all double excitations greater than 0.033765 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.2002 % Double Excitation Contribution (+/-): 1.8849 % / 69.9149 % ||T1||/||T2|| : 0.6267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | -0.200747 | | 1 6 | 4 1 | 56 | | -0.109265 | | 5 2 | 1 1 | 22 | | 0.464822 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.801978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.106208 Printed all double excitations greater than 0.169470 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1898 % Double Excitation Contribution (+/-): 0.4404 % / 1.3698 % ||T1||/||T2|| : 7.3649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.961590 | | 5 2 | 2 1 | 23 | | 0.215811 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.066791 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.047090 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (-) 8550 | 0.029341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198182 Printed all double excitations greater than 0.026909 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1987468820 5.4081777653 2 0.7150483103 19.4574542994 3 0.8823387872 24.0096597406 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.105454428965572 @@ 7 2 -198.589153000647087 @@ 7 3 -198.421862523761632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2720 % Double Excitation Contribution : 14.7280 % ||T1||/||T2|| : 2.4062 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 | 25 | | 0.917834 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.346789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.184686 Printed all double excitations greater than 0.076754 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.0485 % Double Excitation Contribution : 85.9515 % ||T1||/||T2|| : 0.4043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | -0.110380 | | 5 3 | 1 1 | 25 | | 0.345293 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.887832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.074963 Printed all double excitations greater than 0.185420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2194 % Double Excitation Contribution : 5.7806 % ||T1||/||T2|| : 4.0372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.957690 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.138375 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.050460 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.052457 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.048859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.194133 Printed all double excitations greater than 0.048086 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1782219787 4.8496667377 2 0.6388495892 17.3839816246 3 0.8562427015 23.2995491266 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.125979332191520 @@ 7 2 -198.665351721698926 @@ 7 3 -198.447958609450296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1499 % Double Excitation Contribution (+/-): 0.1431 % / 2.7071 % ||T1||/||T2|| : 5.8383 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 | 25 | | 0.977831 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.142879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197129 Printed all double excitations greater than 0.033765 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.2002 % Double Excitation Contribution (+/-): 1.8849 % / 69.9149 % ||T1||/||T2|| : 0.6267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | -0.200747 | | 1 7 | 4 1 | 59 | | -0.109265 | | 5 3 | 1 1 | 25 | | 0.464822 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.801978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.106208 Printed all double excitations greater than 0.169470 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1898 % Double Excitation Contribution (+/-): 0.4404 % / 1.3698 % ||T1||/||T2|| : 7.3649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.961590 | | 5 3 | 2 1 | 26 | | 0.215811 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.066791 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.047090 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (-) 11759 | 0.029341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198182 Printed all double excitations greater than 0.026909 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4113670913 11.1938679718 2 0.8677923146 23.6138300874 3 0.9942463941 27.0548206288 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.892834219649870 @@ 8 2 -198.436408996302816 @@ 8 3 -198.309954916831543 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0742 % Double Excitation Contribution : 99.9258 % ||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 7 | 1 1 | 37 | | -0.015525 | | 3 6 | 1 1 | 30 | | 0.015525 | | 6 3 | 1 1 | 17 | | 0.009774 | | 7 2 | 1 1 | 10 | | -0.009774 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.699793 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.699793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 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 : 23.6138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2460 % Double Excitation Contribution : 98.7540 % ||T1||/||T2|| : 0.1123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.072898 | | 3 6 | 1 1 | 30 | | -0.072898 | | 6 3 | 1 1 | 17 | | -0.028853 | | 7 2 | 1 1 | 10 | | -0.028853 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.675794 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.675793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.022325 Printed all double excitations greater than 0.198750 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1222 % Double Excitation Contribution : 4.8778 % ||T1||/||T2|| : 4.4160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.681875 | | 3 6 | 1 1 | 30 | | -0.681853 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.101279 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.101282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.195061 Printed all double excitations greater than 0.044172 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4135729211 11.2538916545 2 0.7821723684 21.2839928343 3 0.9680870870 26.3429896741 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.890628389829374 @@ 8 2 -198.522028942538867 @@ 8 3 -198.336114223878440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2974 % Double Excitation Contribution (+/-): 0.0744 % / 99.6283 % ||T1||/||T2|| : 0.0546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.031143 | | 3 6 | 1 1 | 30 | | -0.031143 | | 6 3 | 1 1 | 17 | | 0.019292 | | 7 2 | 1 1 | 10 | | 0.019292 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.698774 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.698774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.010906 Printed all double excitations greater than 0.199702 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1292 % Double Excitation Contribution (+/-): 0.1026 % / 97.7682 % ||T1||/||T2|| : 0.1475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.091338 | | 3 6 | 1 1 | 30 | | -0.091338 | | 6 3 | 1 1 | 17 | | 0.044866 | | 7 2 | 1 1 | 10 | | -0.044866 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.672654 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.672654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.029184 Printed all double excitations greater than 0.197859 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4663 % Double Excitation Contribution (+/-): 0.3801 % / 1.1536 % ||T1||/||T2|| : 8.0127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.686057 | | 3 6 | 1 1 | 30 | | 0.686057 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.049880 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.049880 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.033641 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.033641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.198460 Printed all double excitations greater than 0.024768 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 95 Number of t2 amplitudes : 20492 Total number of amplitudes in ccsd : 20587 Iter. 1: Coupled cluster RSTAR energy : -199.3042013109158290 Iter. 1: Coupled cluster CC3 energy : -199.3264443175075087 Iter. 2: Coupled cluster CC3 energy : -199.3245486277483565 Iter. 3: Coupled cluster CC3 energy : -199.3265696597511862 Iter. 4: Coupled cluster CC3 energy : -199.3267799814184684 Iter. 5: Coupled cluster CC3 energy : -199.3267310527377845 Iter. 6: Coupled cluster CC3 energy : -199.3267511714945215 Iter. 7: Coupled cluster CC3 energy : -199.3267455476627106 Iter. 8: Coupled cluster CC3 energy : -199.3267440792919842 Iter. 9: Coupled cluster CC3 energy : -199.3267446993520764 Iter. 10: Coupled cluster CC3 energy : -199.3267441606430452 Iter. 11: Coupled cluster CC3 energy : -199.3267444201577234 Iter. 12: Coupled cluster CC3 energy : -199.3267444423768495 Iter. 13: Coupled cluster CC3 energy : -199.3267444637752703 Iter. 14: Coupled cluster CC3 energy : -199.3267444198508827 Iter. 15: Coupled cluster CC3 energy : -199.3267444320475192 Iter. 16: Coupled cluster CC3 energy : -199.3267444419040828 CC3 energy converged to within 0.10D-07 is -199.326744441904 Final 2-norm of the CC vector function: 6.58160846D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7292953707 Total RSTAR energy: -199.3042013109 Total CC3 energy: -199.3267444419 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20587 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.941345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2443817984 6.6499670099 2 0.6378127780 17.3557685575 3 0.7535952375 20.5063695465 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -199.082362643515864 @@ 1 2 -198.688931663857460 @@ 1 3 -198.573149204400636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1454 % Double Excitation Contribution : 99.8546 % ||T1||/||T2|| : 0.0382 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 | 40 | | -0.010248 | | 3 3 | 1 1 | 47 | | -0.010248 | | 5 5 | 1 2 | 68 | | -0.026076 | | 6 6 | 1 1 | 82 | | 0.014513 | | 7 7 | 1 1 | 89 | | 0.014513 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.587295 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.587295 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.363631 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.363631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.007626 Printed all double excitations greater than 0.199855 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.5505 % Double Excitation Contribution : 86.4495 % ||T1||/||T2|| : 0.3959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.079779 | | 5 5 | 1 2 | 68 | | 0.344708 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.207880 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.207880 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.647980 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.377450 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.377450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.073622 Printed all double excitations greater than 0.185956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.7546 % Double Excitation Contribution : 95.2454 % ||T1||/||T2|| : 0.2234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.090173 | | 1 1 | 4 3 | 30 | | 0.070539 | | 5 5 | 1 2 | 68 | | 0.172177 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.262736 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.262737 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.640348 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.391058 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.391058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.043610 Printed all double excitations greater than 0.195187 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= 0.753595 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249813 6.797747 2 0.646163 17.582982 3 0.761920 20.732890 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= 0.761920 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249583 6.791486 2 0.645820 17.573666 3 0.761567 20.723294 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= 0.761567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249592 6.791746 2 0.645833 17.574010 3 0.761581 20.723668 Converged root to diff. -0.000014 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.565163643427837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1470 % Double Excitation Contribution : 99.8530 % ||T1||/||T2|| : 0.0384 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 | 40 | | -0.010430 | | 3 3 | 1 1 | 47 | | -0.010430 | | 5 5 | 1 2 | 68 | | -0.026035 | | 6 6 | 1 1 | 82 | | 0.014697 | | 7 7 | 1 1 | 89 | | 0.014697 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.585903 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.585904 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.365700 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.365700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.007668 Printed all double excitations greater than 0.199853 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.3952 % Double Excitation Contribution : 85.6048 % ||T1||/||T2|| : 0.4101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.083105 | | 5 5 | 1 2 | 68 | | 0.355217 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.199045 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.199053 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.664926 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.360936 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.360932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.075882 Printed all double excitations greater than 0.185046 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.2663 % Double Excitation Contribution : 95.7337 % ||T1||/||T2|| : 0.2111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.088148 | | 1 1 | 4 3 | 30 | | 0.068201 | | 5 5 | 1 2 | 68 | | 0.159411 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.271329 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.271374 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.618864 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.403927 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.403905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.041310 Printed all double excitations greater than 0.195687 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= 0.645833 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244317 6.648205 2 0.252725 6.877003 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= 0.252725 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254411 6.922879 2 0.262298 7.137500 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= 0.262298 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254183 6.916681 2 0.262083 7.131631 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= 0.262083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254188 6.916817 2 0.262087 7.131762 Converged root to diff. -0.000005 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -199.064657014125885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0769 % Double Excitation Contribution : 99.9231 % ||T1||/||T2|| : 0.0277 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 | 40 | | 0.009989 | | 3 3 | 1 1 | 47 | | -0.009989 | | 6 6 | 1 1 | 82 | | -0.014954 | | 7 7 | 1 1 | 89 | | 0.014954 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.598110 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.598110 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.346538 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.346538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.005545 Printed all double excitations greater than 0.199923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1515 % Double Excitation Contribution : 99.8485 % ||T1||/||T2|| : 0.0390 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 | 40 | | -0.010839 | | 3 3 | 1 1 | 47 | | -0.010839 | | 5 5 | 1 2 | 68 | | -0.026085 | | 6 6 | 1 1 | 82 | | 0.015125 | | 7 7 | 1 1 | 89 | | 0.015125 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.583075 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.583075 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.369843 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.369843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.007786 Printed all double excitations greater than 0.199848 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.254188 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254375 6.921900 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.254375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254371 6.921782 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -199.072373608034013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0770 % Double Excitation Contribution : 99.9230 % ||T1||/||T2|| : 0.0278 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 | 40 | | 0.009996 | | 3 3 | 1 1 | 47 | | -0.009996 | | 6 6 | 1 1 | 82 | | -0.014964 | | 7 7 | 1 1 | 89 | | 0.014964 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.598096 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.598096 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.346558 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.346558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.005549 Printed all double excitations greater than 0.199923 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41079 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.038676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8422790515 22.9195788832 2 0.9835492513 26.7637365674 3 1.0284853587 27.9865102486 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.484465390373600 @@ 1 2 -198.343195190572686 @@ 1 3 -198.298259083251963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0309 % Double Excitation Contribution (+/-): 0.2473 % / 2.7217 % ||T1||/||T2|| : 5.7167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.962553 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.104608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197009 Printed all double excitations greater than 0.034462 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.7637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9099 % Double Excitation Contribution (+/-): 0.4549 % / 1.6351 % ||T1||/||T2|| : 6.8443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.331787 | | 2 2 | 1 1 | 40 | | 0.547787 | | 3 3 | 1 1 | 47 | | 0.547787 | | 6 6 | 1 1 | 82 | | 0.346888 | | 7 7 | 1 1 | 89 | | 0.346888 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.030241 | | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.046822 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.030241 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.046822 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.050089 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.050089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197899 Printed all double excitations greater than 0.028914 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.7298 % Double Excitation Contribution (+/-): 7.8203 % / 16.4499 % ||T1||/||T2|| : 1.7664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.825839 | | 2 2 | 1 1 | 40 | | 0.177335 | | 3 3 | 1 1 | 47 | | 0.177332 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 52 22 | (+) 5908 | -0.189951 | | 5 1 6 2 | 1 1 1 1 | 52 22 | (-) 5908 | 0.130513 | | 5 1 7 3 | 1 1 1 1 | 55 25 | (+) 8416 | -0.189954 | | 5 1 7 3 | 1 1 1 1 | 55 25 | (-) 8416 | 0.130515 | | 1 5 6 2 | 1 1 1 1 | 53 22 | (-) 16254 | 0.211733 | | 1 5 7 3 | 1 1 1 1 | 56 25 | (-) 18765 | 0.211734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.174046 Printed all double excitations greater than 0.098530 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= 1.028485 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.842289 22.919860 2 0.983555 26.763906 3 1.028686 27.991964 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= 1.028686 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.842289 22.919856 2 0.983556 26.763912 3 1.028684 27.991917 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.298060377407211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0316 % Double Excitation Contribution (+/-): 0.2472 % / 2.7212 % ||T1||/||T2|| : 5.7174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.962548 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.104610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197009 Printed all double excitations greater than 0.034458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.7639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9119 % Double Excitation Contribution (+/-): 0.4545 % / 1.6335 % ||T1||/||T2|| : 6.8477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.331579 | | 2 2 | 1 1 | 40 | | 0.547843 | | 3 3 | 1 1 | 47 | | 0.547843 | | 6 6 | 1 1 | 82 | | 0.346905 | | 7 7 | 1 1 | 89 | | 0.346905 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.030220 | | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.046798 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.030220 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.046798 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.050068 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.050068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197901 Printed all double excitations greater than 0.028900 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.0897 % Double Excitation Contribution (+/-): 7.3608 % / 15.5495 % ||T1||/||T2|| : 1.8344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.833027 | | 2 2 | 1 1 | 40 | | 0.179255 | | 3 3 | 1 1 | 47 | | 0.179255 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 52 22 | (+) 5908 | -0.183956 | | 5 1 6 2 | 1 1 1 1 | 52 22 | (-) 5908 | 0.124814 | | 5 1 7 3 | 1 1 1 1 | 55 25 | (+) 8416 | -0.183958 | | 5 1 7 3 | 1 1 1 1 | 55 25 | (-) 8416 | 0.124817 | | 1 5 6 2 | 1 1 1 1 | 53 22 | (-) 16254 | 0.206052 | | 1 5 7 3 | 1 1 1 1 | 56 25 | (-) 18765 | 0.206054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.175602 Printed all double excitations greater than 0.095729 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.983556 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.842481 22.925073 2 0.983604 26.765236 Converged root to diff. -0.000049 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.343140085816827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0435 % Double Excitation Contribution (+/-): 0.2464 % / 2.7101 % ||T1||/||T2|| : 5.7292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.962568 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.104365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197021 Printed all double excitations greater than 0.034389 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.7652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9286 % Double Excitation Contribution (+/-): 0.4523 % / 1.6191 % ||T1||/||T2|| : 6.8758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.330934 | | 2 2 | 1 1 | 40 | | 0.547994 | | 3 3 | 1 1 | 47 | | 0.547994 | | 6 6 | 1 1 | 82 | | 0.347073 | | 7 7 | 1 1 | 89 | | 0.347073 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.030108 | | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.046466 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.030108 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.046466 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.049896 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.049896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197918 Printed all double excitations greater than 0.028785 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.842481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.842963 22.938195 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.842963 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.842963 22.938186 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 -198.483781597539405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0748 % Double Excitation Contribution (+/-): 0.2436 % / 2.6816 % ||T1||/||T2|| : 5.7607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.962600 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.103790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197053 Printed all double excitations greater than 0.034207 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.953010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1139031488 3.0994623450 2 0.6433728505 17.5070658264 3 0.9488024374 25.8182276642 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.212841293094243 @@ 2 2 -198.683371591360810 @@ 2 3 -198.377942004477404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6134 % Double Excitation Contribution : 13.3866 % ||T1||/||T2|| : 2.5436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.924635 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.326862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.186133 Printed all double excitations greater than 0.073175 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.6341 % Double Excitation Contribution : 90.3659 % ||T1||/||T2|| : 0.3265 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 | 23 | | -0.078116 | | 5 6 | 1 1 | 52 | | 0.291307 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.913026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.062078 Printed all double excitations greater than 0.190122 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5544 % Double Excitation Contribution : 7.4456 % ||T1||/||T2|| : 3.5257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.454946 | | 5 6 | 2 1 | 53 | | 0.841418 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.078488 | | 5 5 6 5 | 13 5 1 2 | 64 72 | 4892 | -0.061571 | | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.109719 | | 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.069502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.192410 Printed all double excitations greater than 0.054573 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= 0.948802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113919 3.099883 2 0.643520 17.511080 3 0.948809 25.818397 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.377935791896675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6184 % Double Excitation Contribution : 13.3816 % ||T1||/||T2|| : 2.5442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.924663 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.326786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.186138 Printed all double excitations greater than 0.073162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.6329 % Double Excitation Contribution : 90.3671 % ||T1||/||T2|| : 0.3265 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 | 23 | | -0.078138 | | 5 6 | 1 1 | 52 | | 0.291275 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.913021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.062074 Printed all double excitations greater than 0.190123 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5568 % Double Excitation Contribution : 7.4432 % ||T1||/||T2|| : 3.5263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.454931 | | 5 6 | 2 1 | 53 | | 0.841442 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.078471 | | 5 5 6 5 | 13 5 1 2 | 64 72 | 4892 | -0.061557 | | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.109693 | | 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.069488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.192413 Printed all double excitations greater than 0.054565 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= 0.643520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115022 3.129911 2 0.653353 17.778641 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= 0.653353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114988 3.128978 2 0.653062 17.770708 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= 0.653062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114989 3.129004 2 0.653070 17.770949 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.673674072523198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9511 % Double Excitation Contribution : 13.0489 % ||T1||/||T2|| : 2.5814 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.926464 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.321998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.186495 Printed all double excitations greater than 0.072246 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.5634 % Double Excitation Contribution : 90.4366 % ||T1||/||T2|| : 0.3252 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 | 23 | | -0.079617 | | 5 6 | 1 1 | 52 | | 0.289209 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.912520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.061849 Printed all double excitations greater than 0.190196 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.114989 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116689 3.175274 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.116689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116685 3.175149 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.210059856311290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4221 % Double Excitation Contribution : 12.5779 % ||T1||/||T2|| : 2.6364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.929007 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.315101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.187000 Printed all double excitations greater than 0.070931 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.910082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0795332448 2.1642096829 2 0.5778530635 15.7241817284 3 0.9044796407 24.6121430143 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.247211197060807 @@ 2 2 -198.748891378382098 @@ 2 3 -198.422264801162243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2596 % Double Excitation Contribution (+/-): 0.1835 % / 2.5569 % ||T1||/||T2|| : 5.9575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.977822 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.133467 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.034791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.197241 Printed all double excitations greater than 0.033108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.1719 % Double Excitation Contribution (+/-): 2.5782 % / 78.2499 % ||T1||/||T2|| : 0.4870 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 | 23 | | -0.142521 | | 1 2 | 4 1 | 25 | | -0.094357 | | 5 6 | 1 1 | 52 | | 0.393738 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.857043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.087572 Printed all double excitations greater than 0.179809 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1674 % Double Excitation Contribution (+/-): 0.3550 % / 2.4776 % ||T1||/||T2|| : 5.8569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.658693 | | 5 6 | 2 1 | 53 | | 0.722888 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | 0.083851 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.053077 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.035512 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.035122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197147 Printed all double excitations greater than 0.033661 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= 0.904480 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079545 2.164520 2 0.578057 15.729740 3 0.904473 24.611975 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.422270970851343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2609 % Double Excitation Contribution (+/-): 0.1835 % / 2.5556 % ||T1||/||T2|| : 5.9588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.977829 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.133421 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.034791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.197242 Printed all double excitations greater than 0.033101 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.1719 % Double Excitation Contribution (+/-): 2.5787 % / 78.2494 % ||T1||/||T2|| : 0.4870 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 | 23 | | -0.142578 | | 1 2 | 4 1 | 25 | | -0.094383 | | 5 6 | 1 1 | 52 | | 0.393705 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.857026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.087571 Printed all double excitations greater than 0.179809 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1674 % Double Excitation Contribution (+/-): 0.3550 % / 2.4776 % ||T1||/||T2|| : 5.8569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.658694 | | 5 6 | 2 1 | 53 | | 0.722889 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | 0.083851 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.053077 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.035512 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.035122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197147 Printed all double excitations greater than 0.033661 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= 0.578057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.080407 2.187979 2 0.588821 16.022624 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= 0.588821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.080388 2.187463 2 0.588496 16.013782 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= 0.588496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.080388 2.187472 2 0.588505 16.014039 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.738239314853246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3320 % Double Excitation Contribution (+/-): 0.1827 % / 2.4853 % ||T1||/||T2|| : 6.0400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.978219 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.131135 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.034418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.197314 Printed all double excitations greater than 0.032668 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.1917 % Double Excitation Contribution (+/-): 2.5950 % / 78.2134 % ||T1||/||T2|| : 0.4873 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 | 23 | | -0.146106 | | 1 2 | 4 1 | 25 | | -0.095050 | | 5 6 | 1 1 | 52 | | 0.391740 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.855812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.087617 Printed all double excitations greater than 0.179787 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.080388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081572 2.219693 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.081572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081572 2.219687 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 -199.245172450804318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4195 % Double Excitation Contribution (+/-): 0.1817 % / 2.3988 % ||T1||/||T2|| : 6.1443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.978700 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.128255 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.033993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.197403 Printed all double excitations greater than 0.032128 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.953010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1139031488 3.0994623450 2 0.6433728505 17.5070658264 3 0.9488024374 25.8182276642 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.212841293094272 @@ 3 2 -198.683371591360810 @@ 3 3 -198.377942004477404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6134 % Double Excitation Contribution : 13.3866 % ||T1||/||T2|| : 2.5436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.924635 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.326862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.186133 Printed all double excitations greater than 0.073175 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.6341 % Double Excitation Contribution : 90.3659 % ||T1||/||T2|| : 0.3265 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 | 26 | | -0.078116 | | 5 7 | 1 1 | 55 | | 0.291307 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.913026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.062078 Printed all double excitations greater than 0.190122 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5544 % Double Excitation Contribution : 7.4456 % ||T1||/||T2|| : 3.5257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.454946 | | 5 7 | 2 1 | 56 | | 0.841418 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 1 2 | 2 77 | 5170 | -0.061571 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.078488 | | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.109719 | | 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.069502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.192410 Printed all double excitations greater than 0.054573 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= 0.948802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113919 3.099883 2 0.643520 17.511080 3 0.948809 25.818397 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.377935791896675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6184 % Double Excitation Contribution : 13.3816 % ||T1||/||T2|| : 2.5442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.924663 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.326786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.186138 Printed all double excitations greater than 0.073162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.6329 % Double Excitation Contribution : 90.3671 % ||T1||/||T2|| : 0.3265 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 | 26 | | -0.078138 | | 5 7 | 1 1 | 55 | | 0.291275 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.913021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.062074 Printed all double excitations greater than 0.190123 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5568 % Double Excitation Contribution : 7.4432 % ||T1||/||T2|| : 3.5263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.454931 | | 5 7 | 2 1 | 56 | | 0.841442 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 1 2 | 2 77 | 5170 | -0.061557 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.078471 | | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.109693 | | 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.069488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.192413 Printed all double excitations greater than 0.054565 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= 0.643520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115022 3.129911 2 0.653353 17.778641 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= 0.653353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114988 3.128978 2 0.653062 17.770708 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= 0.653062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114989 3.129004 2 0.653070 17.770949 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.673674072523198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9511 % Double Excitation Contribution : 13.0489 % ||T1||/||T2|| : 2.5814 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.926464 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.321998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.186495 Printed all double excitations greater than 0.072246 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.5634 % Double Excitation Contribution : 90.4366 % ||T1||/||T2|| : 0.3252 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 | 26 | | -0.079617 | | 5 7 | 1 1 | 55 | | 0.289209 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.912520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.061849 Printed all double excitations greater than 0.190196 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.114989 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116689 3.175274 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.116689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116685 3.175149 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.210059856311290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4221 % Double Excitation Contribution : 12.5779 % ||T1||/||T2|| : 2.6364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.929007 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.315101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.187000 Printed all double excitations greater than 0.070931 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.910082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0795332448 2.1642096829 2 0.5778530635 15.7241817284 3 0.9044796407 24.6121430143 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.247211197060835 @@ 3 2 -198.748891378382098 @@ 3 3 -198.422264801162243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2596 % Double Excitation Contribution (+/-): 0.1835 % / 2.5569 % ||T1||/||T2|| : 5.9575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.977822 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.133467 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.034791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.197241 Printed all double excitations greater than 0.033108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.1719 % Double Excitation Contribution (+/-): 2.5782 % / 78.2499 % ||T1||/||T2|| : 0.4870 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 | 26 | | -0.142521 | | 1 3 | 4 1 | 28 | | -0.094357 | | 5 7 | 1 1 | 55 | | 0.393738 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.857043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.087572 Printed all double excitations greater than 0.179809 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1674 % Double Excitation Contribution (+/-): 0.3550 % / 2.4776 % ||T1||/||T2|| : 5.8569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.658693 | | 5 7 | 2 1 | 56 | | 0.722888 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | 0.083851 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.053077 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.035512 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.035122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197147 Printed all double excitations greater than 0.033661 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= 0.904480 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079545 2.164520 2 0.578057 15.729740 3 0.904473 24.611975 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.422270970851343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2609 % Double Excitation Contribution (+/-): 0.1835 % / 2.5556 % ||T1||/||T2|| : 5.9588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.977829 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.133421 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.034791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.197242 Printed all double excitations greater than 0.033101 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.1719 % Double Excitation Contribution (+/-): 2.5787 % / 78.2494 % ||T1||/||T2|| : 0.4870 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 | 26 | | -0.142578 | | 1 3 | 4 1 | 28 | | -0.094383 | | 5 7 | 1 1 | 55 | | 0.393705 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.857026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.087571 Printed all double excitations greater than 0.179809 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1674 % Double Excitation Contribution (+/-): 0.3550 % / 2.4776 % ||T1||/||T2|| : 5.8569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.658694 | | 5 7 | 2 1 | 56 | | 0.722889 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | 0.083851 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.053077 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.035512 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.035122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197147 Printed all double excitations greater than 0.033661 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= 0.578057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.080407 2.187979 2 0.588821 16.022624 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= 0.588821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.080388 2.187463 2 0.588496 16.013782 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= 0.588496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.080388 2.187472 2 0.588505 16.014039 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.738239314853246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3320 % Double Excitation Contribution (+/-): 0.1827 % / 2.4853 % ||T1||/||T2|| : 6.0400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.978219 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.131135 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.034418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.197314 Printed all double excitations greater than 0.032668 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.1917 % Double Excitation Contribution (+/-): 2.5950 % / 78.2134 % ||T1||/||T2|| : 0.4873 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 | 26 | | -0.146106 | | 1 3 | 4 1 | 28 | | -0.095050 | | 5 7 | 1 1 | 55 | | 0.391740 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.855812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.087617 Printed all double excitations greater than 0.179787 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.080388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081572 2.219693 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.081572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081572 2.219687 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 -199.245172450804318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4195 % Double Excitation Contribution (+/-): 0.1817 % / 2.3988 % ||T1||/||T2|| : 6.1443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.978700 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.128255 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.033993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.197403 Printed all double excitations greater than 0.032128 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.074996 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2309312618 6.2839592896 2 0.6243130362 16.9884218959 3 1.0386950733 28.2643307165 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.095813180152163 @@ 4 2 -198.702431405682944 @@ 4 3 -198.288049368606636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0352 % Double Excitation Contribution : 99.9648 % ||T1||/||T2|| : 0.0188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.006568 | | 3 2 | 1 1 | 10 | | -0.006568 | | 6 7 | 1 1 | 37 | | 0.010090 | | 7 6 | 1 1 | 30 | | 0.010090 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.866805 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.475396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.003752 Printed all double excitations greater than 0.199965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0939 % Double Excitation Contribution : 99.9061 % ||T1||/||T2|| : 0.0307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.018324 | | 3 2 | 1 1 | 10 | | -0.018324 | | 6 7 | 1 1 | 37 | | -0.009158 | | 7 6 | 1 1 | 30 | | -0.009158 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.470400 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.861183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.006128 Printed all double excitations greater than 0.199906 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4708 % Double Excitation Contribution : 99.5292 % ||T1||/||T2|| : 0.0688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.043543 | | 3 2 | 1 1 | 10 | | 0.043543 | | 6 7 | 1 1 | 37 | | -0.020889 | | 7 6 | 1 1 | 30 | | 0.020889 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 4 1 1 | 52 25 | 1684 | -0.470329 | | 4 5 2 6 | 1 4 1 1 | 22 55 | 3694 | 0.470329 | | 4 5 6 2 | 1 4 1 1 | 53 25 | 10394 | -0.499816 | | 8 1 2 6 | 1 4 1 1 | 22 56 | 12471 | 0.499816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.013723 Printed all double excitations greater than 0.199529 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= 1.038695 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232186 6.318091 2 0.627402 17.072475 3 1.039800 28.294400 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= 1.039800 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232148 6.317061 2 0.627309 17.069943 3 1.039767 28.293498 Converged root to diff. 0.000033 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.286977476165362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0354 % Double Excitation Contribution : 99.9646 % ||T1||/||T2|| : 0.0188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.006593 | | 3 2 | 1 1 | 10 | | -0.006593 | | 6 7 | 1 1 | 37 | | 0.010126 | | 7 6 | 1 1 | 30 | | 0.010126 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.866072 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.476684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.003763 Printed all double excitations greater than 0.199965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0962 % Double Excitation Contribution : 99.9038 % ||T1||/||T2|| : 0.0310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.018551 | | 3 2 | 1 1 | 10 | | -0.018551 | | 6 7 | 1 1 | 37 | | -0.009323 | | 7 6 | 1 1 | 30 | | -0.009323 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.471482 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.860301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.006204 Printed all double excitations greater than 0.199904 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5081 % Double Excitation Contribution : 99.4919 % ||T1||/||T2|| : 0.0715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.045260 | | 3 2 | 1 1 | 10 | | 0.045260 | | 6 7 | 1 1 | 37 | | -0.021677 | | 7 6 | 1 1 | 30 | | 0.021677 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 4 1 1 | 52 25 | 1684 | -0.470488 | | 4 5 2 6 | 1 4 1 1 | 22 55 | 3694 | 0.470488 | | 4 5 6 2 | 1 4 1 1 | 53 25 | 10394 | -0.499458 | | 8 1 2 6 | 1 4 1 1 | 22 56 | 12471 | 0.499458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.014256 Printed all double excitations greater than 0.199491 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= 0.627309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244833 6.662238 2 0.657108 17.880815 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= 0.657108 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244001 6.639598 2 0.655232 17.829757 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= 0.655232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244053 6.641033 2 0.655351 17.833001 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= 0.655351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244050 6.640942 2 0.655343 17.832794 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 -198.671401295381798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0375 % Double Excitation Contribution : 99.9625 % ||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 | 17 | | -0.006903 | | 3 2 | 1 1 | 10 | | -0.006903 | | 6 7 | 1 1 | 37 | | 0.010438 | | 7 6 | 1 1 | 30 | | 0.010438 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.859659 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.487741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.003875 Printed all double excitations greater than 0.199962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8328 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 | 17 | | -0.020711 | | 3 2 | 1 1 | 10 | | -0.020711 | | 6 7 | 1 1 | 37 | | -0.010895 | | 7 6 | 1 1 | 30 | | -0.010895 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.480644 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.852520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.006928 Printed all double excitations greater than 0.199880 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244050 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254615 6.928414 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.254615 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254365 6.921633 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.254365 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254371 6.921793 Converged root to diff. -0.000006 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -199.072373212140633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0393 % Double Excitation Contribution : 99.9607 % ||T1||/||T2|| : 0.0198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.007144 | | 3 2 | 1 1 | 10 | | -0.007144 | | 6 7 | 1 1 | 37 | | 0.010692 | | 7 6 | 1 1 | 30 | | 0.010692 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.855014 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.495548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.003965 Printed all double excitations greater than 0.199961 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.039694 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2179290496 5.9301511002 2 0.5462371541 14.8638690707 3 1.0278357482 27.9688334488 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.108815392268184 @@ 4 2 -198.780507287777937 @@ 4 3 -198.298908693710842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1333 % Double Excitation Contribution (+/-): 0.0775 % / 99.7892 % ||T1||/||T2|| : 0.0365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.011193 | | 3 2 | 1 1 | 10 | | -0.011193 | | 6 7 | 1 1 | 37 | | -0.020366 | | 6 7 | 5 1 | 41 | | 0.007389 | | 7 6 | 1 1 | 30 | | 0.020366 | | 7 6 | 5 1 | 34 | | -0.007389 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.902970 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.399642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.007301 Printed all double excitations greater than 0.199867 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2890 % Double Excitation Contribution (+/-): 0.0886 % / 99.6225 % ||T1||/||T2|| : 0.0538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.033091 | | 3 2 | 1 1 | 10 | | -0.033091 | | 6 7 | 1 1 | 37 | | 0.012988 | | 7 6 | 1 1 | 30 | | -0.012988 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.394320 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.897927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.010751 Printed all double excitations greater than 0.199711 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9512 % Double Excitation Contribution (+/-): 31.6277 % / 67.4211 % ||T1||/||T2|| : 0.0980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.067269 | | 3 2 | 1 1 | 10 | | -0.067269 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 4 1 1 | 52 25 | (+) 1684 | -0.390162 | | 8 1 6 2 | 1 4 1 1 | 52 25 | (-) 1684 | -0.341782 | | 4 5 2 6 | 1 4 1 1 | 22 55 | (+) 3694 | -0.390162 | | 4 5 2 6 | 1 4 1 1 | 22 55 | (-) 3694 | 0.341782 | | 4 5 6 2 | 1 4 1 1 | 53 25 | (-) 10394 | -0.395159 | | 8 1 2 6 | 1 4 1 1 | 22 56 | (-) 12471 | 0.395159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9271 Printed all single excitations greater than 0.019506 Printed all double excitations greater than 0.199047 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= 1.027836 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218389 5.942671 2 0.547231 14.890910 3 1.028208 27.978966 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= 1.028208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218375 5.942280 2 0.547200 14.890066 3 1.028197 27.978651 Converged root to diff. 0.000012 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.298547898154766 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1336 % Double Excitation Contribution (+/-): 0.0775 % / 99.7889 % ||T1||/||T2|| : 0.0366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.011209 | | 3 2 | 1 1 | 10 | | -0.011209 | | 6 7 | 1 1 | 37 | | -0.020398 | | 6 7 | 5 1 | 41 | | 0.007388 | | 7 6 | 1 1 | 30 | | 0.020398 | | 7 6 | 5 1 | 34 | | -0.007388 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.902639 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.400367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.007310 Printed all double excitations greater than 0.199866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2912 % Double Excitation Contribution (+/-): 0.0886 % / 99.6203 % ||T1||/||T2|| : 0.0540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.033213 | | 3 2 | 1 1 | 10 | | -0.033213 | | 6 7 | 1 1 | 37 | | 0.013087 | | 7 6 | 1 1 | 30 | | -0.013087 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.394976 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.897543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.010792 Printed all double excitations greater than 0.199709 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0190 % Double Excitation Contribution (+/-): 31.5818 % / 67.3993 % ||T1||/||T2|| : 0.1015 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.069528 | | 3 2 | 1 1 | 10 | | -0.069528 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 4 1 1 | 52 25 | (+) 1684 | -0.389870 | | 8 1 6 2 | 1 4 1 1 | 52 25 | (-) 1684 | -0.341930 | | 4 5 2 6 | 1 4 1 1 | 22 55 | (+) 3694 | -0.389870 | | 4 5 2 6 | 1 4 1 1 | 22 55 | (-) 3694 | 0.341930 | | 4 5 6 2 | 1 4 1 1 | 53 25 | (-) 10394 | -0.395102 | | 8 1 2 6 | 1 4 1 1 | 22 56 | (-) 12471 | 0.395102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9272 Printed all single excitations greater than 0.020189 Printed all double excitations greater than 0.198978 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= 0.547200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234511 6.381360 2 0.581090 15.812272 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= 0.581090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233509 6.354094 2 0.579046 15.756641 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= 0.579046 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233569 6.355747 2 0.579170 15.760025 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= 0.579170 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233566 6.355646 2 0.579163 15.759819 Converged root to diff. 0.000008 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.747581726740179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1437 % Double Excitation Contribution (+/-): 0.0766 % / 99.7798 % ||T1||/||T2|| : 0.0379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.011909 | | 3 2 | 1 1 | 10 | | -0.011909 | | 6 7 | 1 1 | 37 | | -0.021204 | | 7 6 | 1 1 | 30 | | 0.021204 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.892337 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.422077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.007580 Printed all double excitations greater than 0.199856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3685 % Double Excitation Contribution (+/-): 0.0884 % / 99.5431 % ||T1||/||T2|| : 0.0608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.037238 | | 3 2 | 1 1 | 10 | | -0.037238 | | 6 7 | 1 1 | 37 | | 0.016283 | | 7 6 | 1 1 | 30 | | -0.016283 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.414412 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.885516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.012141 Printed all double excitations greater than 0.199631 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.233566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243052 6.613770 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.243052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242811 6.607226 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242817 6.607393 Converged root to diff. -0.000006 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -199.083927213266662 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1497 % Double Excitation Contribution (+/-): 0.0761 % / 99.7742 % ||T1||/||T2|| : 0.0387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.012314 | | 3 2 | 1 1 | 10 | | -0.012314 | | 6 7 | 1 1 | 37 | | -0.021673 | | 7 6 | 1 1 | 30 | | 0.021673 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.886975 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.432865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.007739 Printed all double excitations greater than 0.199850 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20313 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.893912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4894602083 13.3188897825 2 0.6068600856 16.5135029518 3 0.6768542048 18.4181398220 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.837284233641327 @@ 5 2 -198.719884356273553 @@ 5 3 -198.649890237063630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1508 % Double Excitation Contribution : 8.8492 % ||T1||/||T2|| : 3.2094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.916236 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.117431 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.152001 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.152001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.190946 Printed all double excitations greater than 0.059495 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1029 % Double Excitation Contribution : 99.8971 % ||T1||/||T2|| : 0.0321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.018134 | | 3 7 | 1 1 | 90 | | 0.018134 | | 6 2 | 1 1 | 43 | | -0.011598 | | 7 3 | 1 1 | 50 | | 0.011598 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.692429 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.692429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.006417 Printed all double excitations greater than 0.199897 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1062 % Double Excitation Contribution : 93.8938 % ||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 2 | 15 | | 0.157851 | | 5 1 | 1 3 | 29 | | 0.185948 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.658261 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.658261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.049421 Printed all double excitations greater than 0.193798 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= 0.676854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.492754 13.408531 2 0.622763 16.946245 3 0.690407 18.786940 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= 0.690407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.492566 13.403399 2 0.621840 16.921131 3 0.689620 18.765505 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= 0.689620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.492576 13.403679 2 0.621894 16.922603 3 0.689666 18.766760 Converged root to diff. -0.000046 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.637078697625242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5148 % Double Excitation Contribution : 8.4852 % ||T1||/||T2|| : 3.2841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.916976 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.118804 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.145002 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.145002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.191327 Printed all double excitations greater than 0.058259 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1168 % Double Excitation Contribution : 99.8832 % ||T1||/||T2|| : 0.0342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.019554 | | 3 7 | 1 1 | 90 | | 0.019554 | | 6 2 | 1 1 | 43 | | -0.012215 | | 7 3 | 1 1 | 50 | | 0.012215 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.691540 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.691540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.006835 Printed all double excitations greater than 0.199883 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.7641 % Double Excitation Contribution : 94.2359 % ||T1||/||T2|| : 0.2473 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 | 15 | | 0.161877 | | 5 1 | 1 3 | 29 | | 0.173217 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.658823 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.658823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.048017 Printed all double excitations greater than 0.194150 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= 0.621894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.493496 13.428705 2 0.626421 17.045781 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= 0.626421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.493436 13.427076 2 0.626125 17.037727 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= 0.626125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.493440 13.427176 2 0.626144 17.038257 Converged root to diff. -0.000019 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.700599985893064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6135 % Double Excitation Contribution : 8.3865 % ||T1||/||T2|| : 3.3051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.917165 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.119165 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.143053 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.143053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.191430 Printed all double excitations greater than 0.057919 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1209 % Double Excitation Contribution : 99.8791 % ||T1||/||T2|| : 0.0348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.019954 | | 3 7 | 1 1 | 90 | | 0.019954 | | 6 2 | 1 1 | 43 | | -0.012399 | | 7 3 | 1 1 | 50 | | 0.012399 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.691279 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.691279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.006955 Printed all double excitations greater than 0.199879 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.493440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.495107 13.472552 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.495107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.495088 13.472042 Converged root to diff. 0.000019 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.831655977313602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7828 % Double Excitation Contribution : 8.2172 % ||T1||/||T2|| : 3.3421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.917418 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.119780 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.139637 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.139637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.191607 Printed all double excitations greater than 0.057331 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40530 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.415199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1721761980 4.6851526752 2 0.2782986748 7.5728921643 3 0.2802793256 7.6267884138 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.154568243917311 @@ 5 2 -199.048445767135121 @@ 5 3 -199.046465116348514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4243 % Double Excitation Contribution (+/-): 0.1127 % / 0.4630 % ||T1||/||T2|| : 13.1418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.986813 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003672 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.009993 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.011201 | | 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.010745 | | 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | -0.006381 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.003835 | | 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | -0.004529 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008756 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008756 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003071 | | 5 1 1 1 | 1 3 2 2 | 15 16 | (-) 1455 | -0.003260 | | 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003301 | | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.013163 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.011629 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.004827 | | 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.004260 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.005897 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.005897 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.008234 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005014 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003364 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003364 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.011624 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.011389 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.004734 | | 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003139 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.005885 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.004036 | | 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003452 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004525 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.004920 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.006101 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003217 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003710 | | 7 1 3 1 | 2 7 1 3 | 51 33 | (+) 3123 | -0.003063 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004125 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007380 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004125 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007380 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004525 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003896 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.004920 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.006101 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003217 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003710 | | 1 1 5 1 | 2 7 1 3 | 58 33 | (+) 3130 | -0.003063 | | 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005185 | | 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.010366 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005838 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.004252 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.005478 | | 2 2 6 2 | 2 3 1 1 | 84 42 | (-) 4020 | -0.003245 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003424 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005838 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.004252 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.005478 | | 1 3 5 3 | 8 3 2 1 | 77 49 | (-) 4685 | -0.003245 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003424 | | 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.004479 | | 7 5 3 5 | 2 6 1 2 | 51 73 | (-) 6963 | 0.003095 | | 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003529 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.004073 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.005210 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.006916 | | 6 6 2 6 | 2 1 1 1 | 44 82 | (+) 7820 | -0.004241 | | 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.005520 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003440 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.004221 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004093 | | 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | -0.003059 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.006213 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.008557 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.005210 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.006916 | | 5 7 1 7 | 9 1 3 1 | 37 89 | (+) 8485 | -0.004241 | | 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.005520 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003440 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.004221 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004093 | | 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | -0.003059 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.006213 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.008557 | | 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003310 | | 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003310 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008267 | | 2 2 5 1 | 7 5 2 3 | 52 19 | (-) 10396 | 0.003061 | | 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | 0.003216 | | 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003216 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004796 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004248 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009597 | | 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | -0.003242 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004574 | | 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003254 | | 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003751 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.012494 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004024 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.004377 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.004624 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003693 | | 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003310 | | 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003310 | | 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003216 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008267 | | 4 3 6 1 | 3 5 1 3 | 55 19 | (-) 15023 | 0.003061 | | 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | -0.003216 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004796 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004248 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009597 | | 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | -0.003242 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004574 | | 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003254 | | 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003751 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.012494 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004024 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.004377 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.004624 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199423 Printed all double excitations greater than 0.003035 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1791 % Double Excitation Contribution (+/-): 0.0733 % / 99.7477 % ||T1||/||T2|| : 0.0424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.022860 | | 3 7 | 1 1 | 90 | | 0.022860 | | 6 2 | 1 1 | 43 | | 0.015603 | | 7 3 | 1 1 | 50 | | -0.015603 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.698648 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.698648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.008463 Printed all double excitations greater than 0.199821 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6674 % Double Excitation Contribution (+/-): 0.0725 % / 99.2601 % ||T1||/||T2|| : 0.0820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.022500 | | 3 7 | 1 1 | 90 | | -0.022500 | | 5 1 | 1 3 | 29 | | -0.068415 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.696883 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.696883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.016339 Printed all double excitations greater than 0.199331 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.280279 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172366 4.690324 2 0.281270 7.653756 3 0.283237 7.707267 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.283237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172363 4.690238 2 0.281207 7.652031 3 0.283174 7.705550 Converged root to diff. 0.000063 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -199.043570667211384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4269 % Double Excitation Contribution (+/-): 0.1125 % / 0.4606 % ||T1||/||T2|| : 13.1713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.986819 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003671 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.009975 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.011180 | | 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.010736 | | 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | -0.006377 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.003831 | | 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | -0.004527 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008753 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008753 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003067 | | 5 1 1 1 | 1 3 2 2 | 15 16 | (-) 1455 | -0.003259 | | 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003304 | | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.013150 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.011599 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.004815 | | 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.004260 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.005886 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.005886 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.008227 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005009 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003360 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003360 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.011606 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.011382 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.004731 | | 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003139 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.005874 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.004031 | | 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003448 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004513 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.004910 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.006089 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003212 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003705 | | 7 1 3 1 | 2 7 1 3 | 51 33 | (+) 3123 | -0.003063 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004126 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007375 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004126 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007375 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004513 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003892 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.004910 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.006089 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003212 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003705 | | 1 1 5 1 | 2 7 1 3 | 58 33 | (+) 3130 | -0.003063 | | 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005186 | | 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.010346 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005841 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.004247 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.005479 | | 2 2 6 2 | 2 3 1 1 | 84 42 | (-) 4020 | -0.003249 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003428 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005841 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.004247 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.005479 | | 1 3 5 3 | 8 3 2 1 | 77 49 | (-) 4685 | -0.003249 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003428 | | 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.004481 | | 7 5 3 5 | 2 6 1 2 | 51 73 | (-) 6963 | 0.003096 | | 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003532 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.004075 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.005201 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.006914 | | 6 6 2 6 | 2 1 1 1 | 44 82 | (+) 7820 | -0.004238 | | 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.005523 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003440 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.004225 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004091 | | 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | -0.003058 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.006206 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.008546 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.005201 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.006914 | | 5 7 1 7 | 9 1 3 1 | 37 89 | (+) 8485 | -0.004238 | | 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.005523 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003440 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.004225 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004091 | | 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | -0.003058 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.006206 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.008546 | | 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003309 | | 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003309 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008253 | | 2 2 5 1 | 7 5 2 3 | 52 19 | (-) 10396 | 0.003060 | | 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | 0.003215 | | 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003215 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004790 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004244 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009580 | | 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | -0.003242 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004565 | | 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003254 | | 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003748 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.012170 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.003977 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.004364 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.004622 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003692 | | 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003309 | | 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003309 | | 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003215 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008253 | | 4 3 6 1 | 3 5 1 3 | 55 19 | (-) 15023 | 0.003060 | | 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | -0.003215 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004790 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004244 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009580 | | 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | -0.003242 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004565 | | 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003254 | | 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003748 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.012170 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.003977 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.004364 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.004622 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199426 Printed all double excitations greater than 0.003028 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1818 % Double Excitation Contribution (+/-): 0.0730 % / 99.7451 % ||T1||/||T2|| : 0.0427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.023084 | | 3 7 | 1 1 | 90 | | 0.023084 | | 6 2 | 1 1 | 43 | | 0.015712 | | 7 3 | 1 1 | 50 | | -0.015712 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.698624 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.698624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.008528 Printed all double excitations greater than 0.199818 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6488 % Double Excitation Contribution (+/-): 0.0723 % / 99.2789 % ||T1||/||T2|| : 0.0808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.022749 | | 3 7 | 1 1 | 90 | | -0.022749 | | 5 1 | 1 3 | 29 | | -0.066831 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.696934 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.696934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.016110 Printed all double excitations greater than 0.199350 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= 0.281207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172365 4.690296 2 0.281250 7.653215 Converged root to diff. -0.000044 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -199.045493968594599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4269 % Double Excitation Contribution (+/-): 0.1125 % / 0.4606 % ||T1||/||T2|| : 13.1713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.986819 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003671 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.009975 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.011180 | | 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.010736 | | 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | -0.006377 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.003831 | | 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | -0.004527 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008753 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008753 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003067 | | 5 1 1 1 | 1 3 2 2 | 15 16 | (-) 1455 | -0.003259 | | 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003304 | | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.013150 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.011599 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.004815 | | 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.004260 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.005886 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.005886 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.008227 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005009 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003360 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003360 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.011606 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.011382 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.004731 | | 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003139 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.005874 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.004031 | | 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003448 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004513 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.004910 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.006089 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003212 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003705 | | 7 1 3 1 | 2 7 1 3 | 51 33 | (+) 3123 | -0.003063 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004126 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007375 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004126 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007375 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004513 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003892 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.004910 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.006089 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003212 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003705 | | 1 1 5 1 | 2 7 1 3 | 58 33 | (+) 3130 | -0.003063 | | 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005186 | | 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.010346 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005841 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.004247 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.005479 | | 2 2 6 2 | 2 3 1 1 | 84 42 | (-) 4020 | -0.003249 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003428 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005841 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.004247 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.005479 | | 1 3 5 3 | 8 3 2 1 | 77 49 | (-) 4685 | -0.003249 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003428 | | 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.004481 | | 7 5 3 5 | 2 6 1 2 | 51 73 | (-) 6963 | 0.003096 | | 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003532 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.004075 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.005201 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.006914 | | 6 6 2 6 | 2 1 1 1 | 44 82 | (+) 7820 | -0.004238 | | 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.005523 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003440 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.004225 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004091 | | 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | -0.003058 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.006206 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.008546 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.005201 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.006914 | | 5 7 1 7 | 9 1 3 1 | 37 89 | (+) 8485 | -0.004238 | | 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.005523 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003440 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.004225 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004091 | | 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | -0.003058 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.006206 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.008546 | | 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003309 | | 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003309 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008253 | | 2 2 5 1 | 7 5 2 3 | 52 19 | (-) 10396 | 0.003060 | | 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | 0.003215 | | 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003215 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004790 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004244 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009580 | | 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | -0.003242 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004565 | | 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003254 | | 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003748 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.012170 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.003977 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.004364 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.004622 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003692 | | 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003309 | | 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003309 | | 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003215 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008253 | | 4 3 6 1 | 3 5 1 3 | 55 19 | (-) 15023 | 0.003060 | | 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | -0.003215 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004790 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004244 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009580 | | 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | -0.003242 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004565 | | 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003254 | | 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003748 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.012170 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.003977 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.004364 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.004622 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199426 Printed all double excitations greater than 0.003028 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1818 % Double Excitation Contribution (+/-): 0.0730 % / 99.7451 % ||T1||/||T2|| : 0.0427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.023084 | | 3 7 | 1 1 | 90 | | 0.023084 | | 6 2 | 1 1 | 43 | | 0.015712 | | 7 3 | 1 1 | 50 | | -0.015712 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.698624 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.698624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.008528 Printed all double excitations greater than 0.199818 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.172365 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172508 4.694186 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.172508 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172508 4.694182 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 -199.154236427051700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4280 % Double Excitation Contribution (+/-): 0.1124 % / 0.4596 % ||T1||/||T2|| : 13.1840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.986819 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003671 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.009960 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.011164 | | 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.010729 | | 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | -0.006374 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.003829 | | 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | -0.004526 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008747 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008747 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003064 | | 5 1 1 1 | 1 3 2 2 | 15 16 | (-) 1455 | -0.003258 | | 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003306 | | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.013139 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.011569 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.004807 | | 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.004260 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.005878 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.005878 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.008220 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005005 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003357 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003357 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.011592 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.011377 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.004729 | | 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003138 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.005866 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.004028 | | 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003446 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004502 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.004902 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.006081 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003209 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003702 | | 7 1 3 1 | 2 7 1 3 | 51 33 | (+) 3123 | -0.003062 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004126 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007373 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004126 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007373 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004502 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003889 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.004902 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.006081 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003209 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003702 | | 1 1 5 1 | 2 7 1 3 | 58 33 | (+) 3130 | -0.003062 | | 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005188 | | 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.010331 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005841 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.004243 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.005480 | | 2 2 6 2 | 2 3 1 1 | 84 42 | (-) 4020 | -0.003253 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003431 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005841 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.004243 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.005480 | | 1 3 5 3 | 8 3 2 1 | 77 49 | (-) 4685 | -0.003253 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003431 | | 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.004482 | | 7 5 3 5 | 2 6 1 2 | 51 73 | (-) 6963 | 0.003097 | | 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003535 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.004077 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.005193 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.006914 | | 6 6 2 6 | 2 1 1 1 | 44 82 | (+) 7820 | -0.004235 | | 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.005527 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003439 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.004229 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004090 | | 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | -0.003058 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.006199 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.008540 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.005193 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.006914 | | 5 7 1 7 | 9 1 3 1 | 37 89 | (+) 8485 | -0.004235 | | 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.005527 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003439 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.004229 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004090 | | 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | -0.003058 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.006199 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.008540 | | 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003308 | | 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003308 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008235 | | 2 2 5 1 | 7 5 2 3 | 52 19 | (-) 10396 | 0.003060 | | 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | 0.003214 | | 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003214 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004786 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004242 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009558 | | 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | -0.003242 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004559 | | 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003254 | | 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003748 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.012108 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.003956 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.004355 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.004618 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003690 | | 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003308 | | 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003308 | | 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003214 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008235 | | 4 3 6 1 | 3 5 1 3 | 55 19 | (-) 15023 | 0.003060 | | 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | -0.003214 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004786 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004242 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009558 | | 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | -0.003242 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004559 | | 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003254 | | 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003748 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.012108 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.003956 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.004355 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.004618 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199427 Printed all double excitations greater than 0.003025 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.882339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1791212204 4.8741363479 2 0.5774977389 15.7145128539 3 0.8793521489 23.9283891794 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.147623221524071 @@ 6 2 -198.749246702994611 @@ 6 3 -198.447392293008789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.7299 % Double Excitation Contribution : 25.2701 % ||T1||/||T2|| : 1.7197 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 | 22 | | 0.859040 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.471739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.172893 Printed all double excitations greater than 0.100539 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.5236 % Double Excitation Contribution : 79.4764 % ||T1||/||T2|| : 0.5082 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 | 22 | | 0.437949 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.854719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.090606 Printed all double excitations greater than 0.178299 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6641 % Double Excitation Contribution : 8.3359 % ||T1||/||T2|| : 3.3161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.945999 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.175665 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.068478 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.060645 | | 2 1 5 1 | 5 4 2 3 | 50 30 | 8550 | 0.057949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.191483 Printed all double excitations greater than 0.057744 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= 0.879352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179141 4.874667 2 0.577594 15.717146 3 0.879352 23.928394 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.447392133494532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.7389 % Double Excitation Contribution : 25.2611 % ||T1||/||T2|| : 1.7201 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 | 22 | | 0.859092 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.471641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.172903 Printed all double excitations greater than 0.100521 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.5193 % Double Excitation Contribution : 79.4807 % ||T1||/||T2|| : 0.5081 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 | 22 | | 0.437901 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.854744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.090596 Printed all double excitations greater than 0.178304 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6663 % Double Excitation Contribution : 8.3337 % ||T1||/||T2|| : 3.3166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.946013 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.175633 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.068456 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.060635 | | 2 1 5 1 | 5 4 2 3 | 50 30 | 8550 | 0.057951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.191485 Printed all double excitations greater than 0.057736 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= 0.577594 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181008 4.925471 2 0.586458 15.958327 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= 0.586458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180955 4.924028 2 0.586219 15.951821 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= 0.586219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180956 4.924065 2 0.586225 15.952000 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.740519221554479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.5720 % Double Excitation Contribution : 24.4280 % ||T1||/||T2|| : 1.7589 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 | 22 | | 0.863912 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.462935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.173864 Printed all double excitations greater than 0.098849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.1321 % Double Excitation Contribution : 79.8679 % ||T1||/||T2|| : 0.5021 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 | 22 | | 0.432983 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.856285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.089738 Printed all double excitations greater than 0.178738 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.180956 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183136 4.983397 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.183136 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183126 4.983109 Converged root to diff. 0.000011 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -199.143618559715350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.4900 % Double Excitation Contribution : 23.5100 % ||T1||/||T2|| : 1.8037 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 | 22 | | 0.869188 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.453158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.174917 Printed all double excitations greater than 0.096974 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.856243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1676207546 4.5611927541 2 0.4916156639 13.3775427129 3 0.8534990132 23.2248895703 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.159123687335892 @@ 6 2 -198.835128778046681 @@ 6 3 -198.473245428728518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5634 % Double Excitation Contribution (+/-): 0.1348 % / 5.3018 % ||T1||/||T2|| : 4.1706 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 | 22 | | 0.964694 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.212905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.194487 Printed all double excitations greater than 0.046633 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.6506 % Double Excitation Contribution (+/-): 1.7282 % / 59.6212 % ||T1||/||T2|| : 0.7937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | -0.144079 | | 5 2 | 1 1 | 22 | | 0.589983 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.742858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.124339 Printed all double excitations greater than 0.156652 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3742 % Double Excitation Contribution (+/-): 0.6127 % / 2.0131 % ||T1||/||T2|| : 6.0896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.958048 | | 5 2 | 2 1 | 23 | | 0.213851 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.083309 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.032899 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.057601 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (-) 8550 | 0.043338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197357 Printed all double excitations greater than 0.032409 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= 0.853499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167627 4.561370 2 0.491708 13.380067 3 0.853499 23.224898 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.473245123308914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5657 % Double Excitation Contribution (+/-): 0.1348 % / 5.2995 % ||T1||/||T2|| : 4.1715 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 | 22 | | 0.964705 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.212851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.194490 Printed all double excitations greater than 0.046623 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.6477 % Double Excitation Contribution (+/-): 1.7282 % / 59.6241 % ||T1||/||T2|| : 0.7937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | -0.144082 | | 5 2 | 1 1 | 22 | | 0.589958 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.742877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.124335 Printed all double excitations greater than 0.156655 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3748 % Double Excitation Contribution (+/-): 0.6124 % / 2.0128 % ||T1||/||T2|| : 6.0904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.958055 | | 5 2 | 2 1 | 23 | | 0.213841 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.083295 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.032897 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.057583 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (-) 8550 | 0.043341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197357 Printed all double excitations greater than 0.032405 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= 0.491708 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169191 4.603914 2 0.503133 13.690955 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= 0.503133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169146 4.602704 2 0.502807 13.682065 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= 0.502807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169147 4.602723 2 0.502816 13.682311 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 -198.823928731465116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8510 % Double Excitation Contribution (+/-): 0.1352 % / 5.0137 % ||T1||/||T2|| : 4.2920 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 | 22 | | 0.966211 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.206263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.194783 Printed all double excitations greater than 0.045383 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.9989 % Double Excitation Contribution (+/-): 1.7449 % / 60.2562 % ||T1||/||T2|| : 0.7829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | -0.148301 | | 5 2 | 1 1 | 22 | | 0.582916 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.746188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.123286 Printed all double excitations greater than 0.157482 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.169147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170414 4.637197 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.170414 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170414 4.637205 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 -199.156330291003570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0606 % Double Excitation Contribution (+/-): 0.1356 % / 4.8038 % ||T1||/||T2|| : 4.3870 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 | 22 | | 0.967313 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.201289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.194998 Printed all double excitations greater than 0.044449 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.882339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1791212204 4.8741363479 2 0.5774977389 15.7145128539 3 0.8793521489 23.9283891794 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.147623221524100 @@ 7 2 -198.749246702994611 @@ 7 3 -198.447392293008789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.7299 % Double Excitation Contribution : 25.2701 % ||T1||/||T2|| : 1.7197 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 | 25 | | 0.859040 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.471739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.172893 Printed all double excitations greater than 0.100539 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.5236 % Double Excitation Contribution : 79.4764 % ||T1||/||T2|| : 0.5082 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 | 25 | | 0.437949 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.854719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.090606 Printed all double excitations greater than 0.178299 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6641 % Double Excitation Contribution : 8.3359 % ||T1||/||T2|| : 3.3161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.945999 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.175665 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.068478 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.060645 | | 1 1 7 1 | 8 8 1 3 | 63 34 | 11759 | 0.057949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.191483 Printed all double excitations greater than 0.057744 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= 0.879352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179141 4.874667 2 0.577594 15.717146 3 0.879352 23.928394 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.447392133494532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.7389 % Double Excitation Contribution : 25.2611 % ||T1||/||T2|| : 1.7201 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 | 25 | | 0.859092 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.471641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.172903 Printed all double excitations greater than 0.100521 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.5193 % Double Excitation Contribution : 79.4807 % ||T1||/||T2|| : 0.5081 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 | 25 | | 0.437901 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.854744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.090596 Printed all double excitations greater than 0.178304 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6663 % Double Excitation Contribution : 8.3337 % ||T1||/||T2|| : 3.3166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.946013 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.175633 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.068456 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.060635 | | 1 1 7 1 | 8 8 1 3 | 63 34 | 11759 | 0.057951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.191485 Printed all double excitations greater than 0.057736 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= 0.577594 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181008 4.925471 2 0.586458 15.958327 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= 0.586458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180955 4.924028 2 0.586219 15.951821 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= 0.586219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180956 4.924065 2 0.586225 15.952000 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.740519221554479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.5720 % Double Excitation Contribution : 24.4280 % ||T1||/||T2|| : 1.7589 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 | 25 | | 0.863912 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.462935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.173864 Printed all double excitations greater than 0.098849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.1321 % Double Excitation Contribution : 79.8679 % ||T1||/||T2|| : 0.5021 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 | 25 | | 0.432983 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.856285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.089738 Printed all double excitations greater than 0.178738 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.180956 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183136 4.983397 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.183136 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183126 4.983109 Converged root to diff. 0.000011 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -199.143618559715350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.4900 % Double Excitation Contribution : 23.5100 % ||T1||/||T2|| : 1.8037 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 | 25 | | 0.869188 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.453158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.174917 Printed all double excitations greater than 0.096974 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.856243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1676207546 4.5611927541 2 0.4916156639 13.3775427129 3 0.8534990132 23.2248895703 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.159123687335892 @@ 7 2 -198.835128778046709 @@ 7 3 -198.473245428728518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5634 % Double Excitation Contribution (+/-): 0.1348 % / 5.3018 % ||T1||/||T2|| : 4.1706 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 | 25 | | 0.964694 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.212905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.194487 Printed all double excitations greater than 0.046633 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.6506 % Double Excitation Contribution (+/-): 1.7282 % / 59.6212 % ||T1||/||T2|| : 0.7937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | -0.144079 | | 5 3 | 1 1 | 25 | | 0.589983 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.742858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.124339 Printed all double excitations greater than 0.156652 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3742 % Double Excitation Contribution (+/-): 0.6127 % / 2.0131 % ||T1||/||T2|| : 6.0896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.958048 | | 5 3 | 2 1 | 26 | | 0.213851 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.083309 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.032899 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.057601 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (-) 11759 | 0.043338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197357 Printed all double excitations greater than 0.032409 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= 0.853499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167627 4.561370 2 0.491708 13.380067 3 0.853499 23.224898 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.473245123308942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5657 % Double Excitation Contribution (+/-): 0.1348 % / 5.2995 % ||T1||/||T2|| : 4.1715 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 | 25 | | 0.964705 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.212851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.194490 Printed all double excitations greater than 0.046623 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.6477 % Double Excitation Contribution (+/-): 1.7282 % / 59.6241 % ||T1||/||T2|| : 0.7937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | -0.144082 | | 5 3 | 1 1 | 25 | | 0.589958 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.742877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.124335 Printed all double excitations greater than 0.156655 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3748 % Double Excitation Contribution (+/-): 0.6124 % / 2.0128 % ||T1||/||T2|| : 6.0904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.958055 | | 5 3 | 2 1 | 26 | | 0.213841 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.083295 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.032897 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.057583 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (-) 11759 | 0.043341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197357 Printed all double excitations greater than 0.032405 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= 0.491708 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169191 4.603914 2 0.503133 13.690955 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= 0.503133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169146 4.602704 2 0.502807 13.682065 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= 0.502807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169147 4.602723 2 0.502816 13.682311 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 -198.823928731465116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8510 % Double Excitation Contribution (+/-): 0.1352 % / 5.0137 % ||T1||/||T2|| : 4.2920 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 | 25 | | 0.966211 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.206263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.194783 Printed all double excitations greater than 0.045383 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.9989 % Double Excitation Contribution (+/-): 1.7449 % / 60.2562 % ||T1||/||T2|| : 0.7829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | -0.148301 | | 5 3 | 1 1 | 25 | | 0.582916 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.746188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.123286 Printed all double excitations greater than 0.157482 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.169147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170414 4.637197 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.170414 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170414 4.637205 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 -199.156330291003570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0606 % Double Excitation Contribution (+/-): 0.1356 % / 4.8038 % ||T1||/||T2|| : 4.3870 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 | 25 | | 0.967313 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.201289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.194998 Printed all double excitations greater than 0.044449 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.994246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2611050958 7.1050310816 2 0.5985927459 16.2885371931 3 0.9916509500 26.9841950028 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.065639346081156 @@ 8 2 -198.728151696038253 @@ 8 3 -198.335093491896458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0409 % Double Excitation Contribution : 99.9591 % ||T1||/||T2|| : 0.0202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.010766 | | 3 6 | 1 1 | 30 | | 0.010766 | | 6 3 | 1 1 | 17 | | 0.007590 | | 7 2 | 1 1 | 10 | | -0.007590 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.699470 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.699470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.004044 Printed all double excitations greater than 0.199959 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0960 % Double Excitation Contribution : 99.9040 % ||T1||/||T2|| : 0.0310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.017386 | | 3 6 | 1 1 | 30 | | -0.017386 | | 6 3 | 1 1 | 17 | | -0.011269 | | 7 2 | 1 1 | 10 | | -0.011269 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.692914 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.692914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.006197 Printed all double excitations greater than 0.199904 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7729 % Double Excitation Contribution : 7.2271 % ||T1||/||T2|| : 3.5829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.673596 | | 3 6 | 1 1 | 30 | | -0.673586 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.127454 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.127456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.192637 Printed all double excitations greater than 0.053767 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= 0.991651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261180 7.107062 2 0.598815 16.294583 3 0.991651 26.984195 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.335093492820761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0409 % Double Excitation Contribution : 99.9591 % ||T1||/||T2|| : 0.0202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.010769 | | 3 6 | 1 1 | 30 | | 0.010769 | | 6 3 | 1 1 | 17 | | 0.007590 | | 7 2 | 1 1 | 10 | | -0.007590 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.699470 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.699470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.004045 Printed all double excitations greater than 0.199959 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0961 % Double Excitation Contribution : 99.9039 % ||T1||/||T2|| : 0.0310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.017393 | | 3 6 | 1 1 | 30 | | -0.017393 | | 6 3 | 1 1 | 17 | | -0.011273 | | 7 2 | 1 1 | 10 | | -0.011273 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.692904 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.692904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.006199 Printed all double excitations greater than 0.199904 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7746 % Double Excitation Contribution : 7.2254 % ||T1||/||T2|| : 3.5833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.673604 | | 3 6 | 1 1 | 30 | | -0.673594 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.127438 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.127440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.192639 Printed all double excitations greater than 0.053760 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= 0.598815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271565 7.389658 2 0.627918 17.086509 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= 0.627918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270852 7.370259 2 0.626027 17.035065 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= 0.626027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270899 7.371526 2 0.626151 17.038436 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= 0.626151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270896 7.371443 2 0.626143 17.038215 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 -198.700601557801690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0433 % Double Excitation Contribution : 99.9567 % ||T1||/||T2|| : 0.0208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.011187 | | 3 6 | 1 1 | 30 | | 0.011187 | | 6 3 | 1 1 | 17 | | 0.007765 | | 7 2 | 1 1 | 10 | | -0.007765 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.699394 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.699394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.004162 Printed all double excitations greater than 0.199957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1211 % Double Excitation Contribution : 99.8789 % ||T1||/||T2|| : 0.0348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.019971 | | 3 6 | 1 1 | 30 | | -0.019971 | | 6 3 | 1 1 | 17 | | -0.012395 | | 7 2 | 1 1 | 10 | | -0.012395 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.691283 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.691283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.006959 Printed all double excitations greater than 0.199879 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.270896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279071 7.593913 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.279071 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278895 7.589115 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.278895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278899 7.589219 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -199.047845775276443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0452 % Double Excitation Contribution : 99.9548 % ||T1||/||T2|| : 0.0213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.011501 | | 3 6 | 1 1 | 30 | | 0.011501 | | 6 3 | 1 1 | 17 | | 0.007915 | | 7 2 | 1 1 | 10 | | -0.007915 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.699345 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.699345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.004253 Printed all double excitations greater than 0.199955 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.968087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2643584054 7.1935581389 2 0.5088207130 13.8457159147 3 0.9657437064 26.2792230444 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.062386036486714 @@ 8 2 -198.817923728930737 @@ 8 3 -198.361000735459299 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1656 % Double Excitation Contribution (+/-): 0.0745 % / 99.7599 % ||T1||/||T2|| : 0.0407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.021713 | | 3 6 | 1 1 | 30 | | -0.021713 | | 6 3 | 1 1 | 17 | | 0.015104 | | 7 2 | 1 1 | 10 | | 0.015104 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.698777 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.698777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.008138 Printed all double excitations greater than 0.199834 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2659 % Double Excitation Contribution (+/-): 0.0927 % / 99.6414 % ||T1||/||T2|| : 0.0516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.027810 | | 3 6 | 1 1 | 30 | | -0.027810 | | 6 3 | 1 1 | 17 | | 0.019323 | | 7 2 | 1 1 | 10 | | -0.019323 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.692478 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.692478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.010312 Printed all double excitations greater than 0.199734 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3055 % Double Excitation Contribution (+/-): 0.5335 % / 2.1609 % ||T1||/||T2|| : 6.0094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.681820 | | 3 6 | 1 1 | 30 | | 0.681839 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.062008 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.062006 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.040678 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.044637 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.040677 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.044641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.197287 Printed all double excitations greater than 0.032830 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= 0.965744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264424 7.195353 2 0.509027 13.851335 3 0.965735 26.278976 Converged root to diff. 0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.361009826065555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1656 % Double Excitation Contribution (+/-): 0.0745 % / 99.7599 % ||T1||/||T2|| : 0.0407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.021719 | | 3 6 | 1 1 | 30 | | -0.021719 | | 6 3 | 1 1 | 17 | | 0.015103 | | 7 2 | 1 1 | 10 | | 0.015103 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.698777 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.698777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.008139 Printed all double excitations greater than 0.199834 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2661 % Double Excitation Contribution (+/-): 0.0927 % / 99.6412 % ||T1||/||T2|| : 0.0517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.027824 | | 3 6 | 1 1 | 30 | | -0.027824 | | 6 3 | 1 1 | 17 | | 0.019332 | | 7 2 | 1 1 | 10 | | -0.019332 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.692468 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.692468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.010317 Printed all double excitations greater than 0.199734 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3055 % Double Excitation Contribution (+/-): 0.5335 % / 2.1609 % ||T1||/||T2|| : 6.0094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.681820 | | 3 6 | 1 1 | 30 | | 0.681839 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.062008 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.062006 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.040678 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.044637 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.040677 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.044641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.197287 Printed all double excitations greater than 0.032830 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= 0.509027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276143 7.514234 2 0.543138 14.779549 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= 0.543138 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275340 7.492375 2 0.540949 14.719966 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= 0.540949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275391 7.493782 2 0.541091 14.723822 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= 0.541091 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275388 7.493691 2 0.541081 14.723572 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 -198.785663103480033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1764 % Double Excitation Contribution (+/-): 0.0735 % / 99.7501 % ||T1||/||T2|| : 0.0420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.022644 | | 3 6 | 1 1 | 30 | | -0.022644 | | 6 3 | 1 1 | 17 | | 0.015501 | | 7 2 | 1 1 | 10 | | 0.015501 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.698671 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.698671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.008400 Printed all double excitations greater than 0.199824 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3415 % Double Excitation Contribution (+/-): 0.0927 % / 99.5658 % ||T1||/||T2|| : 0.0585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.032446 | | 3 6 | 1 1 | 30 | | -0.032446 | | 6 3 | 1 1 | 17 | | 0.021530 | | 7 2 | 1 1 | 10 | | -0.021530 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.690443 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.690443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.011687 Printed all double excitations greater than 0.199658 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.275388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281375 7.656614 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.281375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281247 7.653126 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.281247 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281250 7.653201 Converged root to diff. -0.000003 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -199.045494474679884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1819 % Double Excitation Contribution (+/-): 0.0731 % / 99.7450 % ||T1||/||T2|| : 0.0427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.023088 | | 3 6 | 1 1 | 30 | | -0.023088 | | 6 3 | 1 1 | 17 | | 0.015717 | | 7 2 | 1 1 | 10 | | 0.015717 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.698624 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.698624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.008530 Printed all double excitations greater than 0.199818 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.7292953707 Total MP2 energy: -199.3010398898 Total CC2 energy: -199.3114219101 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9383829 | 25.53470 | 205951.244 | 88.34 | | ^1Ag | 2 | 1.0636262 | 28.94274 | 233438.975 | 95.20 | | ^1Ag | 3 | 1.0835803 | 29.48572 | 237818.389 | 90.31 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8584228 | 23.35887 | 188402.023 | 98.56 | | ^3Ag | 2 | 0.9904969 | 26.95279 | 217388.934 | 98.80 | | ^3Ag | 3 | 1.0360582 | 28.19258 | 227388.492 | 97.98 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1277965 | 3.47752 | 28048.087 | 94.55 | | ^1B3u | 2 | 0.9349787 | 25.44207 | 205204.114 | 90.65 | | ^1B3u | 3 | 0.9547113 | 25.97902 | 209534.903 | 94.36 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0856046 | 2.32942 | 18788.041 | 98.56 | | ^3B3u | 2 | 0.9101597 | 24.76671 | 199756.963 | 98.57 | | ^3B3u | 3 | 0.9339590 | 25.41432 | 204980.310 | 95.35 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1277965 | 3.47752 | 28048.087 | 94.55 | | ^1B2u | 2 | 0.9349787 | 25.44207 | 205204.114 | 90.65 | | ^1B2u | 3 | 0.9547113 | 25.97902 | 209534.903 | 94.36 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0856046 | 2.32942 | 18788.041 | 98.56 | | ^3B2u | 2 | 0.9101597 | 24.76671 | 199756.963 | 98.57 | | ^3B2u | 3 | 0.9339590 | 25.41432 | 204980.310 | 95.35 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0615211 | 28.88546 | 232976.942 | 92.98 | | ^1B1g | 2 | 1.0630915 | 28.92819 | 233321.606 | 92.25 | | ^1B1g | 3 | 1.1212115 | 30.50972 | 246077.475 | 93.69 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0360573 | 28.19255 | 227388.283 | 97.98 | | ^3B1g | 2 | 1.0614511 | 28.88355 | 232961.584 | 96.92 | | ^3B1g | 3 | 1.1067536 | 30.11630 | 242904.332 | 96.36 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5154856 | 14.02708 | 113136.000 | 96.80 | | ^1B1u | 2 | 0.9762613 | 26.56542 | 214264.596 | 93.87 | | ^1B1u | 3 | 1.0287799 | 27.99452 | 225791.079 | 91.34 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1801015 | 4.90081 | 39527.718 | 99.53 | | ^3B1u | 2 | 0.9173229 | 24.96163 | 201329.100 | 98.29 | | ^3B1u | 3 | 0.9535755 | 25.94811 | 209285.620 | 97.80 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2193020 | 5.96751 | 48131.226 | 93.07 | | ^1B2g | 2 | 0.8598487 | 23.39767 | 188714.982 | 93.38 | | ^1B2g | 3 | 1.0236811 | 27.85578 | 224672.021 | 91.88 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1876853 | 5.10718 | 41192.157 | 98.35 | | ^3B2g | 2 | 0.8395550 | 22.84545 | 184261.024 | 97.60 | | ^3B2g | 3 | 1.0097813 | 27.47755 | 221621.372 | 96.62 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2193020 | 5.96751 | 48131.226 | 93.07 | | ^1B3g | 2 | 0.8598487 | 23.39767 | 188714.982 | 93.38 | | ^1B3g | 3 | 1.0236811 | 27.85578 | 224672.021 | 91.88 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1876853 | 5.10718 | 41192.157 | 98.35 | | ^3B3g | 2 | 0.8395550 | 22.84545 | 184261.024 | 97.60 | | ^3B3g | 3 | 1.0097813 | 27.47755 | 221621.372 | 96.62 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9750771 | 26.53320 | 214004.683 | 94.09 | | ^1Au | 2 | 0.9762611 | 26.56542 | 214264.542 | 93.87 | | ^1Au | 3 | 1.2072524 | 32.85101 | 264961.284 | 92.45 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9535739 | 25.94807 | 209285.277 | 97.80 | | ^3Au | 2 | 0.9755135 | 26.54507 | 214100.456 | 97.46 | | ^3Au | 3 | 1.1906824 | 32.40012 | 261324.570 | 96.52 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.3730389894 2 ^1Ag -198.2477956700 3 ^1Ag -198.2278415905 1 ^3Ag -198.4529991218 2 ^3Ag -198.3209250361 3 ^3Ag -198.2753637006 1 ^1B3u -199.1836254231 2 ^1B3u -198.3764431627 3 ^1B3u -198.3567106341 1 ^3B3u -199.2258172968 2 ^3B3u -198.4012622108 3 ^3B3u -198.3774628882 1 ^1B2u -199.1836254231 2 ^1B2u -198.3764431627 3 ^1B2u -198.3567106341 1 ^3B2u -199.2258172968 2 ^3B2u -198.4012622108 3 ^3B2u -198.3774628882 1 ^1B1g -198.2499008462 2 ^1B1g -198.2483304408 3 ^1B1g -198.1902104247 1 ^3B1g -198.2753646485 2 ^3B1g -198.2499708228 3 ^3B1g -198.2046683297 1 ^1B1u -198.7959363587 2 ^1B1u -198.3351605672 3 ^1B1u -198.2826420493 1 ^3B1u -199.1313203715 2 ^3B1u -198.3940990253 3 ^3B1u -198.3578464551 1 ^1B2g -199.0921199065 2 ^1B2g -198.4515731767 3 ^1B2g -198.2877408507 1 ^3B2g -199.1237366336 2 ^3B2g -198.4718669038 3 ^3B2g -198.3016406287 1 ^1B3g -199.0921199065 2 ^1B3g -198.4515731767 3 ^1B3g -198.2877408507 1 ^3B3g -199.1237366336 2 ^3B3g -198.4718669038 3 ^3B3g -198.3016406287 1 ^1Au -198.3363448175 2 ^1Au -198.3351608168 3 ^1Au -198.1041694623 1 ^3Au -198.3578480168 2 ^3Au -198.3359084459 3 ^3Au -198.1207395484 Total SCF energy: -198.7292953707 Total RSTAR energy: -199.3114219101 Total CCSD energy: -199.3042013109 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.3964782 | 10.78872 | 87016.903 | 0.24 | | ^1Ag | 2 | 0.7788882 | 21.19463 | 170946.199 | 34.77 | | ^1Ag | 3 | 0.9413454 | 25.61531 | 206601.428 | 13.98 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8464335 | 23.03263 | 185770.671 | 97.85 | | ^3Ag | 2 | 0.9863274 | 26.83933 | 216473.848 | 98.74 | | ^3Ag | 3 | 1.0386763 | 28.26382 | 227963.094 | 98.38 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1210879 | 3.29497 | 26575.711 | 91.09 | | ^1B3u | 2 | 0.7919232 | 21.54933 | 173807.043 | 8.01 | | ^1B3u | 3 | 0.9530098 | 25.93271 | 209161.466 | 95.12 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0818107 | 2.22618 | 17955.364 | 98.11 | | ^3B3u | 2 | 0.7301092 | 19.86728 | 160240.453 | 17.39 | | ^3B3u | 3 | 0.9100823 | 24.76460 | 199739.982 | 98.33 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1210879 | 3.29497 | 26575.711 | 91.09 | | ^1B2u | 2 | 0.7919232 | 21.54933 | 173807.043 | 8.01 | | ^1B2u | 3 | 0.9530098 | 25.93271 | 209161.466 | 95.12 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0818107 | 2.22618 | 17955.364 | 98.11 | | ^3B2u | 2 | 0.7301092 | 19.86728 | 160240.453 | 17.39 | | ^3B2u | 3 | 0.9100823 | 24.76460 | 199739.982 | 98.33 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3918282 | 10.66219 | 85996.360 | 0.06 | | ^1B1g | 2 | 0.8920727 | 24.27453 | 195787.321 | 0.82 | | ^1B1g | 3 | 1.0749961 | 29.25213 | 235934.366 | 94.81 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.3840634 | 10.45090 | 84292.175 | 0.24 | | ^3B1g | 2 | 0.8117127 | 22.08783 | 178150.343 | 1.86 | | ^3B1g | 3 | 1.0396937 | 28.29150 | 228186.378 | 98.52 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5129660 | 13.95851 | 112583.019 | 94.39 | | ^1B1u | 2 | 0.8677923 | 23.61383 | 190458.398 | 1.25 | | ^1B1u | 3 | 0.8939119 | 24.32458 | 196190.976 | 11.69 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1640330 | 4.46357 | 36001.086 | 99.49 | | ^3B1u | 2 | 0.4135731 | 11.25390 | 90768.797 | 0.30 | | ^3B1u | 3 | 0.4151993 | 11.29815 | 91125.713 | 0.44 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1987469 | 5.40818 | 43619.898 | 85.27 | | ^1B2g | 2 | 0.7150483 | 19.45745 | 156934.963 | 14.05 | | ^1B2g | 3 | 0.8823388 | 24.00966 | 193650.978 | 94.22 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1782220 | 4.84967 | 39115.203 | 97.15 | | ^3B2g | 2 | 0.6388496 | 17.38398 | 140211.277 | 28.20 | | ^3B2g | 3 | 0.8562427 | 23.29955 | 187923.550 | 98.19 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1987469 | 5.40818 | 43619.898 | 85.27 | | ^1B3g | 2 | 0.7150483 | 19.45745 | 156934.963 | 14.05 | | ^1B3g | 3 | 0.8823388 | 24.00966 | 193650.978 | 94.22 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1782220 | 4.84967 | 39115.203 | 97.15 | | ^3B3g | 2 | 0.6388496 | 17.38398 | 140211.277 | 28.20 | | ^3B3g | 3 | 0.8562427 | 23.29955 | 187923.550 | 98.19 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4113671 | 11.19387 | 90284.640 | 0.07 | | ^1Au | 2 | 0.8677923 | 23.61383 | 190458.397 | 1.25 | | ^1Au | 3 | 0.9942464 | 27.05482 | 218211.859 | 95.12 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4135729 | 11.25389 | 90768.764 | 0.30 | | ^3Au | 2 | 0.7821724 | 21.28399 | 171666.991 | 2.13 | | ^3Au | 3 | 0.9680871 | 26.34299 | 212470.555 | 98.47 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.9077231238 2 ^1Ag -198.5253131113 3 ^1Ag -198.3628559347 1 ^3Ag -198.4577678448 2 ^3Ag -198.3178738747 3 ^3Ag -198.2655250180 1 ^1B3u -199.1831134588 2 ^1B3u -198.5122781452 3 ^1B3u -198.3511915413 1 ^3B3u -199.2223906518 2 ^3B3u -198.5740920805 3 ^3B3u -198.3941189833 1 ^1B2u -199.1831134588 2 ^1B2u -198.5122781452 3 ^1B2u -198.3511915413 1 ^3B2u -199.2223906518 2 ^3B2u -198.5740920805 3 ^3B2u -198.3941189833 1 ^1B1g -198.9123730609 2 ^1B1g -198.4121286320 3 ^1B1g -198.2292052334 1 ^3B1g -198.9201379002 2 ^3B1g -198.4924886165 3 ^3B1g -198.2645076608 1 ^1B1u -198.7912353290 2 ^1B1u -198.4364089888 3 ^1B1u -198.4102894411 1 ^3B1u -199.1401682929 2 ^3B1u -198.8906282364 3 ^3B1u -198.8890020064 1 ^1B2g -199.1054544290 2 ^1B2g -198.5891530006 3 ^1B2g -198.4218625238 1 ^3B2g -199.1259793322 2 ^3B2g -198.6653517217 3 ^3B2g -198.4479586095 1 ^1B3g -199.1054544290 2 ^1B3g -198.5891530006 3 ^1B3g -198.4218625238 1 ^3B3g -199.1259793322 2 ^3B3g -198.6653517217 3 ^3B3g -198.4479586095 1 ^1Au -198.8928342196 2 ^1Au -198.4364089963 3 ^1Au -198.3099549168 1 ^3Au -198.8906283898 2 ^3Au -198.5220289425 3 ^3Au -198.3361142239 Total SCF energy: -198.7292953707 Total RSTAR energy: -199.3042013109 Total CC3 energy: -199.3267444419 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2543708 | 6.92178 | 55827.944 | 0.08 | | ^1Ag | 2 | 0.2620874 | 7.13176 | 57521.541 | 0.15 | | ^1Ag | 3 | 0.7615808 | 20.72367 | 167147.663 | 4.27 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8429628 | 22.93819 | 185008.958 | 97.07 | | ^3Ag | 2 | 0.9836044 | 26.76524 | 215876.201 | 97.93 | | ^3Ag | 3 | 1.0286841 | 27.99192 | 225770.054 | 77.09 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1166846 | 3.17515 | 25609.306 | 87.42 | | ^1B3u | 2 | 0.6530704 | 17.77095 | 143332.377 | 9.56 | | ^1B3u | 3 | 0.9488087 | 25.81840 | 208239.427 | 92.56 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0815720 | 2.21969 | 17902.983 | 97.42 | | ^3B3u | 2 | 0.5885051 | 16.01404 | 129161.945 | 19.19 | | ^3B3u | 3 | 0.9044735 | 24.61198 | 198508.980 | 97.17 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1166846 | 3.17515 | 25609.306 | 87.42 | | ^1B2u | 2 | 0.6530704 | 17.77095 | 143332.377 | 9.56 | | ^1B2u | 3 | 0.9488087 | 25.81840 | 208239.427 | 92.56 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0815720 | 2.21969 | 17902.983 | 97.42 | | ^3B2u | 2 | 0.5885051 | 16.01404 | 129161.945 | 19.19 | | ^3B2u | 3 | 0.9044735 | 24.61198 | 198508.980 | 97.17 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2543712 | 6.92179 | 55828.031 | 0.04 | | ^1B1g | 2 | 0.6553431 | 17.83279 | 143831.194 | 0.12 | | ^1B1g | 3 | 1.0397670 | 28.29350 | 228202.469 | 0.51 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2428172 | 6.60739 | 53292.221 | 0.15 | | ^3B1g | 2 | 0.5791627 | 15.75982 | 127111.522 | 0.37 | | ^3B1g | 3 | 1.0281965 | 27.97865 | 225663.055 | 1.02 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4950885 | 13.47204 | 108659.357 | 91.78 | | ^1B1u | 2 | 0.6261445 | 17.03826 | 137422.822 | 0.12 | | ^1B1u | 3 | 0.6896657 | 18.76676 | 151364.134 | 5.76 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1725080 | 4.69418 | 37861.133 | 99.43 | | ^3B1u | 2 | 0.2812505 | 7.65321 | 61727.343 | 0.18 | | ^3B1u | 3 | 0.2831738 | 7.70555 | 62149.459 | 0.65 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1831259 | 4.98311 | 40191.485 | 76.49 | | ^1B2g | 2 | 0.5862252 | 15.95200 | 128661.563 | 20.13 | | ^1B2g | 3 | 0.8793523 | 23.92839 | 192995.522 | 91.67 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1704142 | 4.63720 | 37401.583 | 95.06 | | ^3B2g | 2 | 0.5028157 | 13.68231 | 110355.292 | 38.00 | | ^3B2g | 3 | 0.8534993 | 23.22490 | 187321.447 | 97.37 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1831259 | 4.98311 | 40191.485 | 76.49 | | ^1B3g | 2 | 0.5862252 | 15.95200 | 128661.563 | 20.13 | | ^1B3g | 3 | 0.8793523 | 23.92839 | 192995.522 | 91.67 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1704142 | 4.63720 | 37401.583 | 95.06 | | ^3B3g | 2 | 0.5028157 | 13.68231 | 110355.292 | 38.00 | | ^3B3g | 3 | 0.8534993 | 23.22490 | 187321.447 | 97.37 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2788987 | 7.58922 | 61211.181 | 0.05 | | ^1Au | 2 | 0.6261429 | 17.03821 | 137422.477 | 0.12 | | ^1Au | 3 | 0.9916509 | 26.98419 | 217642.224 | 92.77 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2812500 | 7.65320 | 61727.232 | 0.18 | | ^3Au | 2 | 0.5410813 | 14.72357 | 118753.626 | 0.34 | | ^3Au | 3 | 0.9657346 | 26.27898 | 211954.247 | 97.31 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -199.0723736080 2 ^1Ag -199.0646570141 3 ^1Ag -198.5651636434 1 ^3Ag -198.4837815975 2 ^3Ag -198.3431400858 3 ^3Ag -198.2980603774 1 ^1B3u -199.2100598563 2 ^1B3u -198.6736740725 3 ^1B3u -198.3779357919 1 ^3B3u -199.2451724508 2 ^3B3u -198.7382393149 3 ^3B3u -198.4222709709 1 ^1B2u -199.2100598563 2 ^1B2u -198.6736740725 3 ^1B2u -198.3779357919 1 ^3B2u -199.2451724508 2 ^3B2u -198.7382393149 3 ^3B2u -198.4222709709 1 ^1B1g -199.0723732121 2 ^1B1g -198.6714012954 3 ^1B1g -198.2869774762 1 ^3B1g -199.0839272133 2 ^3B1g -198.7475817267 3 ^3B1g -198.2985478982 1 ^1B1u -198.8316559773 2 ^1B1u -198.7005999859 3 ^1B1u -198.6370786976 1 ^3B1u -199.1542364271 2 ^3B1u -199.0454939686 3 ^3B1u -199.0435706672 1 ^1B2g -199.1436185597 2 ^1B2g -198.7405192216 3 ^1B2g -198.4473921335 1 ^3B2g -199.1563302910 2 ^3B2g -198.8239287315 3 ^3B2g -198.4732451233 1 ^1B3g -199.1436185597 2 ^1B3g -198.7405192216 3 ^1B3g -198.4473921335 1 ^3B3g -199.1563302910 2 ^3B3g -198.8239287315 3 ^3B3g -198.4732451233 1 ^1Au -199.0478457753 2 ^1Au -198.7006015578 3 ^1Au -198.3350934928 1 ^3Au -199.0454944747 2 ^3Au -198.7856631035 3 ^3Au -198.3610098261 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 25593.094 5031.535 Date and time (Linux) : Wed Oct 9 11:34:51 2019 Host name : nazare077.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 7 hours 6 minutes 34 seconds Total wall time used in DALTON: 1 hour 23 minutes 52 seconds Date and time (Linux) : Wed Oct 9 11:34:51 2019 Host name : nazare077.cluster