************************************************************************ *************** 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 12:01:35 2019 Host name : nazare087.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-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 3.000 ******************************************************************* *********** 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 1.50000000 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 1.5000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.5000000000 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: 1.587532 0.000000 Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 23.940426 0.000000 1.000000 0.000000 IC 23.940426 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 21109.86 MHz ( 0.704149 cm-1) @ Nuclear repulsion energy : 27.000000000000 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 0.38 seconds Total CPU time used in HERMIT: 0.41 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 -26.384509 -1.713452 -0.797572 Huckel EHT eigenvalues for symmetry : 2 -0.780948 Huckel EHT eigenvalues for symmetry : 3 -0.780948 Huckel EHT eigenvalues for symmetry : 5 -26.383495 -1.489650 -0.601723 Huckel EHT eigenvalues for symmetry : 6 -0.679052 Huckel EHT eigenvalues for symmetry : 7 -0.679052 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 12:01:35 2019 Host name : nazare087.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 -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -198.636219772 1.53D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002452 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.712588520 3.11D-01 -7.64D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001876 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.715962703 6.21D-02 -3.37D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002643 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.716282966 1.96D-02 -3.20D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002216 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 5 -198.716304402 4.87D-03 -2.14D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002362 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -198.716305505 5.55D-04 -1.10D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002317 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -198.716305522 4.96D-05 -1.68D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002320 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -198.716305522 2.89D-06 -1.31D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002320 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -198.716305522 4.66D-07 -6.54D-13 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.716305521784 4.66D-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 -26.44160319 -1.69815258 -0.68962328 0.67927685 0.98599109 2.06763077 2.14286019 3.19768988 3.79659548 7.10597273 7.25279343 8.72005458 8.89018575 9.17489394 13.23789845 22.08618773 2 B3u -0.78204896 0.79949600 1.92401028 3.78329176 7.09335065 7.32920935 8.60940886 8.84471716 3 B2u -0.78204896 0.79949600 1.92401028 3.78329176 7.09335065 7.32920935 8.60940886 8.84471716 4 B1g 2.14286019 7.25279343 8.72005458 5 B1u -26.44143461 -1.53578787 -0.01784864 0.76535453 1.18692611 2.27298326 3.15794789 3.40144988 4.68011363 7.33260015 7.61487847 8.81066301 9.02288785 10.53030813 14.23932780 22.17671016 6 B2g -0.69284876 0.93771531 2.62622812 3.97093251 7.33501119 7.44835043 8.98786867 9.14401413 7 B3g -0.69284876 0.93771531 2.62622812 3.97093251 7.33501119 7.44835043 8.98786867 9.14401413 8 Au 2.27298326 7.33260015 8.81066301 E(LUMO) : -0.01784864 au (symmetry 5) - E(HOMO) : -0.68962328 au (symmetry 1) ------------------------------------------ gap : 0.67177464 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.166 0.033 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.716305521784 @ Nuclear repulsion: 27.000000000000 @ Electronic energy: -225.716305521784 @ Final gradient norm: 0.000000465828 Date and time (Linux) : Wed Oct 9 12:01:35 2019 Host name : nazare087.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 -0.0035 0.0056 0.0337 -0.0040 0.0883 0.0000 2 F :s -0.0122 0.6710 0.1409 -0.2255 0.0399 0.5241 0.0000 3 F :s 0.0039 0.0042 -0.0036 -0.5043 0.1071 -0.0832 -0.0000 4 F :s 0.0014 -0.0198 0.0445 2.0770 -0.2361 -0.0659 -0.0000 5 F :pz -0.0014 -0.0455 0.6122 -0.0346 -0.1239 -0.4725 -0.0000 6 F :pz 0.0004 -0.0181 0.0363 -0.1357 -1.0945 0.2087 0.0000 7 F :pz 0.0005 0.0058 0.0151 0.2212 0.9590 0.2809 -0.0000 8 F :dxx 0.0010 0.0005 0.0003 -0.0502 0.0095 -0.0111 0.0046 9 F :dyy 0.0010 0.0005 0.0003 -0.0502 0.0095 -0.0111 -0.0046 10 F :dzz 0.0008 0.0011 -0.0027 -0.0509 0.0102 -0.0186 0.0000 11 F :dxx 0.0017 0.0007 0.0012 -0.3559 0.0515 0.0880 -0.3521 12 F :dyy 0.0017 0.0007 0.0012 -0.3559 0.0515 0.0880 0.3521 13 F :dzz 0.0015 0.0077 -0.0208 -0.3789 0.1594 -0.4151 -0.0000 14 F :fxxz 0.0001 0.0018 -0.0036 0.0112 0.0750 -0.0154 0.0036 15 F :fyyz 0.0001 0.0018 -0.0036 0.0112 0.0750 -0.0154 -0.0036 16 F :fzzz 0.0001 0.0004 0.0000 0.0116 0.0699 -0.0120 -0.0000 Orbital 8 9 10 11 12 13 1 F :s -0.6327 -0.1122 0.0295 0.0000 -0.0000 -0.0670 2 F :s -2.8980 -0.4613 0.1555 0.0000 -0.0000 -0.2539 3 F :s 0.9540 0.1161 -0.0677 -0.0000 0.0000 0.1059 4 F :s -0.7272 -0.0561 0.1390 -0.0000 0.0000 -0.0591 5 F :pz 0.1333 -2.4100 -0.3292 0.0000 -0.0000 0.2040 6 F :pz -0.2706 3.9849 0.4634 -0.0000 -0.0000 -1.0015 7 F :pz 0.0536 0.0994 -0.0161 -0.0000 0.0000 0.1264 8 F :dxx 0.1361 0.0182 -0.0109 -0.0091 -0.4084 -0.2152 9 F :dyy 0.1361 0.0182 -0.0109 0.0091 0.4084 -0.2152 10 F :dzz 0.1313 0.0259 -0.0118 0.0000 -0.0000 0.4897 11 F :dxx 0.8349 0.0165 -0.0676 -0.0025 0.1987 0.1918 12 F :dyy 0.8349 0.0165 -0.0676 0.0025 -0.1987 0.1918 13 F :dzz 0.6472 0.1957 -0.0825 -0.0000 0.0000 -0.1678 14 F :fxxz 0.0193 -0.2922 0.2562 -0.3529 0.0098 0.1210 15 F :fyyz 0.0193 -0.2922 0.2562 0.3529 -0.0098 0.1210 16 F :fzzz 0.0105 -0.2694 -0.1941 -0.0000 0.0000 0.1202 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6915 -0.2601 0.1359 -2.4446 0.1325 -0.0000 0.0488 2 F :px -0.0033 -0.8437 -0.2654 4.0617 0.0032 0.0000 0.4335 3 F :px -0.0104 0.9052 0.0818 0.2206 -0.0472 0.0000 -0.0945 4 F :dxz -0.0015 -0.0024 -0.0138 0.0096 0.0723 -0.0000 0.7944 5 F :dxz -0.0090 0.0003 0.6704 0.0334 0.0157 0.0000 -0.3566 6 F :fxxx -0.0004 0.0606 0.0227 -0.2979 -0.1322 -0.1443 -0.0643 7 F :fxyy -0.0004 0.0606 0.0227 -0.2979 -0.1322 0.4330 -0.0643 8 F :fxzz 0.0026 0.0577 0.0080 -0.2795 0.4167 0.0000 -0.1356 Orbital 8 1 F :px 0.0447 2 F :px 3.1875 3 F :px -0.4153 4 F :dxz -0.1379 5 F :dxz 0.0724 6 F :fxxx -0.5265 7 F :fxyy -0.5265 8 F :fxzz -0.5682 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6915 -0.2601 0.1359 -2.4446 0.1325 0.0000 0.0488 2 F :py -0.0033 -0.8437 -0.2654 4.0617 0.0032 -0.0000 0.4335 3 F :py -0.0104 0.9052 0.0818 0.2206 -0.0472 0.0000 -0.0945 4 F :dyz -0.0015 -0.0024 -0.0138 0.0096 0.0723 -0.0000 0.7944 5 F :dyz -0.0090 0.0003 0.6704 0.0334 0.0157 0.0000 -0.3566 6 F :fxxy -0.0004 0.0606 0.0227 -0.2979 -0.1322 0.4330 -0.0643 7 F :fyyy -0.0004 0.0606 0.0227 -0.2979 -0.1322 -0.1443 -0.0643 8 F :fyzz 0.0026 0.0577 0.0080 -0.2795 0.4167 0.0000 -0.1356 Orbital 8 1 F :py 0.0447 2 F :py 3.1875 3 F :py -0.4153 4 F :dyz -0.1379 5 F :dyz 0.0724 6 F :fxxy -0.5265 7 F :fyyy -0.5265 8 F :fyzz -0.5682 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0093 0.0183 0.8168 2 F :dxy 0.7041 0.0049 -0.3974 3 F :fxyz -0.0073 0.7058 -0.0196 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7037 -0.0011 0.0016 0.0385 -0.0685 0.0000 -0.1018 2 F :s -0.0122 0.7191 -0.1598 -0.0847 -0.4382 0.0000 -0.3751 3 F :s 0.0040 0.0044 -0.0094 -0.3127 -0.6073 -0.0000 -0.2786 4 F :s 0.0006 0.0051 -0.1005 1.0605 3.9315 0.0000 2.4157 5 F :pz -0.0012 0.0650 0.7274 -0.2259 0.0428 0.0000 -0.8246 6 F :pz 0.0004 -0.0029 -0.0479 -0.6499 0.6385 -0.0000 1.4442 7 F :pz 0.0007 -0.0104 0.2117 0.9385 -1.7907 -0.0000 -1.1111 8 F :dxx 0.0010 0.0011 -0.0021 -0.0349 -0.0438 0.0015 -0.0174 9 F :dyy 0.0010 0.0011 -0.0021 -0.0349 -0.0438 -0.0015 -0.0174 10 F :dzz 0.0008 -0.0002 0.0001 -0.0293 -0.0573 -0.0000 -0.0038 11 F :dxx 0.0018 0.0022 -0.0065 -0.2070 -0.4624 -0.3581 -0.4853 12 F :dyy 0.0018 0.0022 -0.0065 -0.2070 -0.4624 0.3581 -0.4853 13 F :dzz 0.0016 -0.0011 0.0014 -0.2433 -0.4562 -0.0000 0.2930 14 F :fxxz 0.0001 -0.0001 0.0041 0.0437 -0.0395 -0.0015 -0.1098 15 F :fyyz 0.0001 -0.0001 0.0041 0.0437 -0.0395 0.0015 -0.1098 16 F :fzzz 0.0001 0.0003 0.0047 0.0449 -0.0436 0.0000 -0.0963 Orbital 8 9 10 11 12 1 F :s -0.6049 0.1506 0.0000 0.1338 0.0000 2 F :s -2.7889 0.7867 0.0000 0.3491 0.0000 3 F :s 1.0586 -0.2555 0.0000 -0.1349 -0.0000 4 F :s -1.7415 0.5634 -0.0000 -0.2362 0.0000 5 F :pz -0.6670 -2.3803 -0.0000 0.3627 -0.0000 6 F :pz 1.0076 3.8895 0.0000 0.5424 -0.0000 7 F :pz 0.5060 0.1687 0.0000 -0.1738 -0.0000 8 F :dxx 0.1421 -0.0190 0.0161 -0.0955 0.4106 9 F :dyy 0.1421 -0.0190 -0.0161 -0.0955 -0.4106 10 F :dzz 0.1331 -0.0456 -0.0000 0.1123 -0.0000 11 F :dxx 0.9015 -0.1831 -0.0033 0.0284 -0.2104 12 F :dyy 0.9015 -0.1831 0.0033 0.0284 0.2104 13 F :dzz 0.7938 -0.4783 0.0000 -0.0195 -0.0000 14 F :fxxz -0.0780 -0.2173 -0.3537 0.0884 0.0159 15 F :fyyz -0.0780 -0.2173 0.3537 0.0884 -0.0159 16 F :fzzz -0.0737 -0.2953 -0.0000 -0.3049 0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7390 -0.1857 -0.0186 -2.5056 0.0000 -0.0794 -0.0910 2 F :px -0.0078 -0.9236 0.1849 4.1574 0.0000 -0.2417 3.1491 3 F :px 0.0017 1.2015 -0.2590 0.0549 -0.0000 0.0918 -0.5073 4 F :dxz -0.0004 0.0048 0.0089 0.0006 -0.0000 -0.1446 -0.4007 5 F :dxz 0.0014 0.0211 0.7721 0.0202 0.0000 0.0162 0.2388 6 F :fxxx 0.0003 0.0638 -0.0159 -0.2913 -0.1444 -0.0592 -0.5029 7 F :fxyy 0.0003 0.0638 -0.0159 -0.2913 0.4331 -0.0592 -0.5029 8 F :fxzz 0.0015 0.0648 0.0014 -0.3050 -0.0000 0.4890 -0.4970 Orbital 8 1 F :px 0.0436 2 F :px -1.6401 3 F :px 0.1511 4 F :dxz -0.7227 5 F :dxz 0.4523 6 F :fxxx 0.2947 7 F :fxyy 0.2947 8 F :fxzz 0.1567 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7390 -0.1857 -0.0186 -2.5056 0.0000 -0.0794 -0.0910 2 F :py -0.0078 -0.9236 0.1849 4.1574 0.0000 -0.2417 3.1491 3 F :py 0.0017 1.2015 -0.2590 0.0549 -0.0000 0.0918 -0.5073 4 F :dyz -0.0004 0.0048 0.0089 0.0006 -0.0000 -0.1446 -0.4007 5 F :dyz 0.0014 0.0211 0.7721 0.0202 0.0000 0.0162 0.2388 6 F :fxxy 0.0003 0.0638 -0.0159 -0.2913 0.4331 -0.0592 -0.5029 7 F :fyyy 0.0003 0.0638 -0.0159 -0.2913 -0.1444 -0.0592 -0.5029 8 F :fyzz 0.0015 0.0648 0.0014 -0.3050 -0.0000 0.4890 -0.4970 Orbital 8 1 F :py 0.0436 2 F :py -1.6401 3 F :py 0.1511 4 F :dyz -0.7227 5 F :dyz 0.4523 6 F :fxxy 0.2947 7 F :fyyy 0.2947 8 F :fyzz 0.1567 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0029 -0.0322 -0.8211 2 F :dxy 0.7162 0.0066 0.4207 3 F :fxyz 0.0030 0.7075 -0.0317 Total CPU time used in SIRIUS : 0.21 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 12:01:35 2019 Host name : nazare087.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4416 Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.4414 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 68 Number of t2 amplitudes : 12107 Total number of amplitudes in ccsd : 12175 Iter. 1: Coupled cluster MP2 energy : -199.2627323684629630 Iter. 1: Coupled cluster CC2 energy : -199.2627188586054103 Iter. 2: Coupled cluster CC2 energy : -199.2720357153952762 Iter. 3: Coupled cluster CC2 energy : -199.2742541303713324 Iter. 4: Coupled cluster CC2 energy : -199.2742070840463384 Iter. 5: Coupled cluster CC2 energy : -199.2741972111196560 Iter. 6: Coupled cluster CC2 energy : -199.2742069356988850 Iter. 7: Coupled cluster CC2 energy : -199.2742074581339011 Iter. 8: Coupled cluster CC2 energy : -199.2742072359519909 Iter. 9: Coupled cluster CC2 energy : -199.2742072352983200 CC2 energy converged to within 0.10D-07 is -199.274207235298 Final 2-norm of the CC vector function: 1.21860873D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7163055218 Total MP2 energy: -199.2627323685 Total CC2 energy: -199.2742072353 +--------------------------------------------+ ! 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: 12175 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9249065239 25.1679867792 2 1.0481657059 28.5220397389 3 1.0532886987 28.6614434639 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.349300711434807 @@ 1 2 -198.226041529400362 @@ 1 3 -198.220918536615727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.1680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4235 % Double Excitation Contribution : 13.5765 % ||T1||/||T2|| : 2.5230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | -0.909329 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | 6125 | -0.201985 | | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.233204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.185929 Printed all double excitations greater than 0.073692 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.5220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1013 % Double Excitation Contribution : 7.8987 % ||T1||/||T2|| : 3.4147 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 | 27 | | 0.676052 | | 3 3 | 1 1 | 34 | | -0.676052 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | 6440 | -0.066338 | | 7 5 3 1 | 1 1 1 2 | 36 15 | 6664 | 0.066338 | | 2 5 6 1 | 1 1 1 2 | 56 15 | 7574 | 0.151996 | | 3 5 7 1 | 1 1 1 2 | 63 15 | 7987 | -0.151996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.191939 Printed all double excitations greater than 0.056209 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7460 % Double Excitation Contribution : 5.2540 % ||T1||/||T2|| : 4.2465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.907109 | | 2 2 | 1 1 | 27 | | -0.213038 | | 3 3 | 1 1 | 34 | | -0.213038 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.101757 | | 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | -0.087097 | | 1 5 5 1 | 1 1 1 2 | 43 15 | 6937 | 0.048222 | | 2 5 6 1 | 1 1 1 2 | 56 15 | 7574 | -0.049906 | | 3 5 7 1 | 1 1 1 2 | 63 15 | 7987 | -0.049906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.194675 Printed all double excitations greater than 0.045843 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24282 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8494381318 23.1143873666 2 0.9818642055 26.7178841391 3 1.0237461077 27.8575486688 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.424769103513910 @@ 1 2 -198.292343029754448 @@ 1 3 -198.250461127644826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4865 % Double Excitation Contribution (+/-): 0.2647 % / 1.2488 % ||T1||/||T2|| : 8.0667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | 0.969770 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.061526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.198481 Printed all double excitations greater than 0.024605 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.7179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5352 % Double Excitation Contribution (+/-): 0.6499 % / 0.8149 % ||T1||/||T2|| : 8.2017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.212682 | | 2 2 | 1 1 | 27 | | 0.619550 | | 3 3 | 1 1 | 34 | | 0.619564 | | 6 6 | 1 1 | 55 | | 0.266625 | | 7 7 | 1 1 | 62 | | 0.266635 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | -0.044309 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.044310 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.050329 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.050331 | | 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | -0.025224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198530 Printed all double excitations greater than 0.024206 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5643 % Double Excitation Contribution (+/-): 0.9637 % / 1.4720 % ||T1||/||T2|| : 6.3289 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 | 27 | | -0.684504 | | 3 3 | 1 1 | 34 | | 0.684545 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | 0.059435 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.059445 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.065685 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.065684 | | 3 2 7 6 | 1 1 1 1 | 63 56 | (-) 8028 | 0.034837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.197549 Printed all double excitations greater than 0.031214 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 38 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1119377610 3.0459814231 2 0.9286796398 25.2706584878 3 0.9479263722 25.7943887161 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.162269474265798 @@ 2 2 -198.345527595451301 @@ 2 3 -198.326280863118541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0341 % Double Excitation Contribution : 5.9659 % ||T1||/||T2|| : 3.9701 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 | 38 | | 0.964494 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.187124 | | 1 5 6 1 | 12 5 1 2 | 50 19 | 6692 | -0.050827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.193942 Printed all double excitations greater than 0.048850 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4634 % Double Excitation Contribution : 11.5366 % ||T1||/||T2|| : 2.7691 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 | 15 | | -0.609698 | | 5 6 | 2 1 | 39 | | 0.710982 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.179686 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.205444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.188110 Printed all double excitations greater than 0.067931 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5389 % Double Excitation Contribution : 4.4611 % ||T1||/||T2|| : 4.6277 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 | 15 | | 0.734404 | | 5 6 | 2 1 | 39 | | 0.641716 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.056921 | | 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.050871 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.095428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.195488 Printed all double excitations greater than 0.042243 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 38 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0718176468 1.9542575803 2 0.9060506635 24.6548927195 3 0.9249582291 25.1693937513 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.202389588491286 @@ 2 2 -198.368156571749125 @@ 2 3 -198.349249006158090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4608 % Double Excitation Contribution (+/-): 0.3113 % / 1.2279 % ||T1||/||T2|| : 7.9981 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 | 38 | | 0.985238 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.078308 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.029944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.198455 Printed all double excitations greater than 0.024813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3322 % Double Excitation Contribution (+/-): 0.6035 % / 1.0643 % ||T1||/||T2|| : 7.6785 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 | 15 | | 0.823907 | | 5 6 | 2 1 | 39 | | 0.540161 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.056920 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.059623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198325 Printed all double excitations greater than 0.025829 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1624 % Double Excitation Contribution (+/-): 1.9552 % / 2.8824 % ||T1||/||T2|| : 4.4353 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 | 15 | | -0.505197 | | 5 6 | 2 1 | 39 | | 0.823567 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | 0.083727 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.090087 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.094199 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | 0.096613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.195102 Printed all double excitations greater than 0.043989 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 42 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1119377610 3.0459814231 2 0.9286796398 25.2706584878 3 0.9479263722 25.7943887161 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.162269474265798 @@ 3 2 -198.345527595451301 @@ 3 3 -198.326280863118541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0341 % Double Excitation Contribution : 5.9659 % ||T1||/||T2|| : 3.9701 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 | 41 | | 0.964494 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.187124 | | 1 5 7 1 | 7 9 1 2 | 48 23 | 6906 | -0.050827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.193942 Printed all double excitations greater than 0.048850 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4634 % Double Excitation Contribution : 11.5366 % ||T1||/||T2|| : 2.7691 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 | 18 | | -0.609698 | | 5 7 | 2 1 | 42 | | 0.710982 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.179686 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.205444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.188110 Printed all double excitations greater than 0.067931 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5389 % Double Excitation Contribution : 4.4611 % ||T1||/||T2|| : 4.6277 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 | 18 | | 0.734404 | | 5 7 | 2 1 | 42 | | 0.641716 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.056921 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.095428 | | 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.050871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.195488 Printed all double excitations greater than 0.042243 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 42 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0718176468 1.9542575803 2 0.9060506635 24.6548927195 3 0.9249582291 25.1693937513 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.202389588491286 @@ 3 2 -198.368156571749125 @@ 3 3 -198.349249006158090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4608 % Double Excitation Contribution (+/-): 0.3113 % / 1.2279 % ||T1||/||T2|| : 7.9981 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 | 41 | | 0.985238 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.078308 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.029944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.198455 Printed all double excitations greater than 0.024813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3322 % Double Excitation Contribution (+/-): 0.6035 % / 1.0643 % ||T1||/||T2|| : 7.6785 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 | 18 | | 0.823907 | | 5 7 | 2 1 | 42 | | 0.540161 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.056920 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.059623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198325 Printed all double excitations greater than 0.025829 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1624 % Double Excitation Contribution (+/-): 1.9552 % / 2.8824 % ||T1||/||T2|| : 4.4353 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 | 18 | | -0.505197 | | 5 7 | 2 1 | 42 | | 0.823567 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | 0.083727 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.090087 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.094199 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | 0.096613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.195102 Printed all double excitations greater than 0.043989 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0467091395 28.4824045497 2 1.0481639818 28.5219928236 3 1.1207238013 30.4964459491 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.227498095847864 @@ 4 2 -198.226043253507271 @@ 4 3 -198.153483434045711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.4824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2008 % Double Excitation Contribution : 7.7992 % ||T1||/||T2|| : 3.4383 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 | 14 | | -0.678299 | | 3 2 | 1 1 | 7 | | 0.678223 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.059795 | | 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.059803 | | 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.148262 | | 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | -0.148280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.192043 Printed all double excitations greater than 0.055854 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.5220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5528 % Double Excitation Contribution : 8.4472 % ||T1||/||T2|| : 3.2921 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 | 14 | | 0.674021 | | 3 2 | 1 1 | 7 | | 0.674049 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.066145 | | 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | -0.066141 | | 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.151538 | | 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.151531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.191366 Printed all double excitations greater than 0.058128 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.4964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6553 % Double Excitation Contribution : 6.3447 % ||T1||/||T2|| : 3.8420 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 | 31 | | -0.680796 | | 7 6 | 1 1 | 24 | | 0.679955 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.122176 | | 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | -0.122324 | | 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | -0.058602 | | 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.058662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.193551 Printed all double excitations greater than 0.050377 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 7 3 1.11989380D+00 1.02557335D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 1.02331222 2 1.04638383 3 1.11989380 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00102557 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0237448346 27.8575140269 2 1.0466431757 28.4806095858 3 1.1041072308 30.0442860668 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.250462400710688 @@ 4 2 -198.227564059559370 @@ 4 3 -198.170100004478542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.8575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5643 % Double Excitation Contribution (+/-): 0.9637 % / 1.4720 % ||T1||/||T2|| : 6.3290 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 | 14 | | 0.684526 | | 3 2 | 1 1 | 7 | | 0.684519 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.059439 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.059440 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.065684 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.065685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.197549 Printed all double excitations greater than 0.031213 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.4806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5296 % Double Excitation Contribution (+/-): 1.3970 % / 2.0734 % ||T1||/||T2|| : 5.2740 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 | 14 | | -0.693956 | | 3 2 | 1 1 | 7 | | 0.693983 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.069210 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.069209 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.075941 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.075940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.196499 Printed all double excitations greater than 0.037258 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3877 % Double Excitation Contribution (+/-): 1.5111 % / 2.1012 % ||T1||/||T2|| : 5.1656 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 | 31 | | -0.688239 | | 7 6 | 1 1 | 24 | | -0.688592 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.044507 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.044493 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | -0.062456 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | 0.067625 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | -0.062429 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | 0.067596 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.046592 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.046588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.196354 Printed all double excitations greater than 0.038012 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11962 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4983171498 13.5598994221 2 0.9741831182 26.5088711210 3 1.0195808944 27.7442074505 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.775890085479659 @@ 5 2 -198.300024117070677 @@ 5 3 -198.254626340902320 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7729 % Double Excitation Contribution : 3.2271 % ||T1||/||T2|| : 5.4761 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 | | 0.934268 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.039712 | | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.075894 | | 7 1 3 1 | 6 1 1 1 | 41 1 | 41 | 0.052643 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.039435 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.039435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.196746 Printed all double excitations greater than 0.035928 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3134 % Double Excitation Contribution : 6.6866 % ||T1||/||T2|| : 3.7357 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 | 56 | | -0.682533 | | 3 7 | 1 1 | 63 | | 0.682533 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | -0.127726 | | 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.127726 | | 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | 0.057265 | | 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | -0.057265 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.068702 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.068702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.193198 Printed all double excitations greater than 0.051717 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1766 % Double Excitation Contribution : 9.8234 % ||T1||/||T2|| : 3.0298 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 | 56 | | -0.513278 | | 3 7 | 1 1 | 63 | | -0.513278 | | 5 1 | 1 1 | 1 | | 0.468587 | | 5 1 | 2 2 | 16 | | 0.340674 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | -0.122780 | | 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.122780 | | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.149457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.189923 Printed all double excitations greater than 0.062684 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 23855 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1498364338 4.0772567675 2 0.9163619739 24.9354777461 3 0.9522549224 25.9121745583 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.124370801544870 @@ 5 2 -198.357845261438172 @@ 5 3 -198.321952312932069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5379 % Double Excitation Contribution (+/-): 0.1153 % / 0.3469 % ||T1||/||T2|| : 14.6764 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 | | 0.988398 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.016656 | | 5 1 1 1 | 2 2 1 2 | 2 15 | (-) 968 | 0.016358 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.013913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199537 Printed all double excitations greater than 0.013596 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1445 % Double Excitation Contribution (+/-): 0.7925 % / 1.0630 % ||T1||/||T2|| : 7.2729 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 | 56 | | -0.665911 | | 3 7 | 1 1 | 63 | | -0.665911 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | -0.055809 | | 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | -0.055809 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | 0.048228 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | 0.048228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.198136 Printed all double excitations greater than 0.027243 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5804 % Double Excitation Contribution (+/-): 0.9693 % / 1.4503 % ||T1||/||T2|| : 6.3506 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 | 56 | | -0.694745 | | 3 7 | 1 1 | 63 | | 0.694745 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | -0.061163 | | 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.061163 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | 0.056261 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | -0.056261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.197566 Printed all double excitations greater than 0.031110 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no.848 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1908750565 5.1939744984 2 0.8595087082 23.3884216905 3 1.0111794735 27.5155931582 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.083332178801470 @@ 6 2 -198.414698527104690 @@ 6 3 -198.263027761815891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5587 % Double Excitation Contribution : 7.4413 % ||T1||/||T2|| : 3.5268 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 | 15 | | 0.957270 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.217492 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.060632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.192415 Printed all double excitations greater than 0.054557 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7418 % Double Excitation Contribution : 7.2582 % ||T1||/||T2|| : 3.5746 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 | 39 | | 0.958898 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.181509 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.080996 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.064592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.192605 Printed all double excitations greater than 0.053882 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4768 % Double Excitation Contribution : 8.5232 % ||T1||/||T2|| : 3.2761 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 | 16 | | 0.950327 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | -0.080892 | | 5 2 1 1 | 13 5 1 2 | 13 12 | 772 | -0.064111 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.193960 | | 7 5 3 6 | 7 7 1 1 | 42 44 | 3009 | -0.060143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.191287 Printed all double excitations greater than 0.058389 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1609739235 4.3803232794 2 0.8393948337 22.8410953239 3 0.9967443359 27.1227930844 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.113233311825525 @@ 6 2 -198.434812401590790 @@ 6 3 -198.277462899356181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2487 % Double Excitation Contribution (+/-): 0.2977 % / 1.4536 % ||T1||/||T2|| : 7.4900 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 | 15 | | 0.984576 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.089442 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.030396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198241 Printed all double excitations greater than 0.026467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3622 % Double Excitation Contribution (+/-): 1.0441 % / 1.5937 % ||T1||/||T2|| : 6.0754 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 | 39 | | 0.977489 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.086439 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.080011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197345 Printed all double excitations greater than 0.032483 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3466 % Double Excitation Contribution (+/-): 1.4004 % / 2.2530 % ||T1||/||T2|| : 5.1353 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 | 16 | | 0.969768 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | -0.050522 | | 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | 0.093814 | | 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | 0.098399 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | 0.041184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196313 Printed all double excitations greater than 0.038228 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no.851 Start vector guessed from diagonal ... selected element no. 42 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1908750565 5.1939744984 2 0.8595087082 23.3884216905 3 1.0111794735 27.5155931582 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.083332178801470 @@ 7 2 -198.414698527104690 @@ 7 3 -198.263027761815891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5587 % Double Excitation Contribution : 7.4413 % ||T1||/||T2|| : 3.5268 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 | 18 | | 0.957270 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.217492 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.060632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.192415 Printed all double excitations greater than 0.054557 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7418 % Double Excitation Contribution : 7.2582 % ||T1||/||T2|| : 3.5746 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 | 42 | | 0.958898 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.181509 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.080996 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.064592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.192605 Printed all double excitations greater than 0.053882 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4768 % Double Excitation Contribution : 8.5232 % ||T1||/||T2|| : 3.2761 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 | 19 | | 0.950327 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | -0.080892 | | 5 3 1 1 | 2 5 2 2 | 16 12 | 775 | -0.064111 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.193960 | | 5 5 1 7 | 9 10 1 1 | 9 50 | 3390 | -0.060143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.191287 Printed all double excitations greater than 0.058389 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 42 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1609739235 4.3803232794 2 0.8393948337 22.8410953239 3 0.9967443359 27.1227930844 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.113233311825553 @@ 7 2 -198.434812401590790 @@ 7 3 -198.277462899356181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2487 % Double Excitation Contribution (+/-): 0.2977 % / 1.4536 % ||T1||/||T2|| : 7.4900 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 | 18 | | 0.984576 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.089442 | | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.030396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198241 Printed all double excitations greater than 0.026467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3622 % Double Excitation Contribution (+/-): 1.0441 % / 1.5937 % ||T1||/||T2|| : 6.0754 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 | 42 | | 0.977489 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.086439 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.080011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197345 Printed all double excitations greater than 0.032483 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3466 % Double Excitation Contribution (+/-): 1.4004 % / 2.2530 % ||T1||/||T2|| : 5.1353 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 | 19 | | 0.969768 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | -0.050522 | | 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | 0.093814 | | 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | 0.098399 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | 0.041184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196313 Printed all double excitations greater than 0.038228 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 24 3 1.19422409D+00 2.25580542D-05 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.97301547 2 0.97418705 3 1.19422409 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 2.255805D-05 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9730127535 26.4770238754 2 0.9741836876 26.5088866139 3 1.1941602134 32.4947523753 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.301194481846693 @@ 8 2 -198.300023547715057 @@ 8 3 -198.080047021890408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.4770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5420 % Double Excitation Contribution : 6.4580 % ||T1||/||T2|| : 3.8059 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 | 31 | | -0.683352 | | 3 6 | 1 1 | 24 | | 0.683085 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.126930 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.126982 | | 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | -0.055961 | | 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | 0.055984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.193434 Printed all double excitations greater than 0.050825 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3133 % Double Excitation Contribution : 6.6867 % ||T1||/||T2|| : 3.7357 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 | 31 | | 0.682460 | | 3 6 | 1 1 | 24 | | 0.682605 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.127737 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.127710 | | 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | -0.057277 | | 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | -0.057265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.193198 Printed all double excitations greater than 0.051717 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.4948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1908 % Double Excitation Contribution : 7.8092 % ||T1||/||T2|| : 3.4359 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 | 14 | | -0.678794 | | 7 2 | 1 1 | 7 | | 0.675538 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.063364 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.063661 | | 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | 0.142974 | | 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | -0.143664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.192032 Printed all double excitations greater than 0.055890 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9522505879 25.9120566105 2 0.9734750759 26.4896043084 3 1.1769190140 32.0255954729 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.321956647436195 @@ 8 2 -198.300732159427213 @@ 8 3 -198.097288221337180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.9121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5802 % Double Excitation Contribution (+/-): 0.9694 % / 1.4504 % ||T1||/||T2|| : 6.3503 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 | 31 | | 0.694757 | | 3 6 | 1 1 | 24 | | 0.694733 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.061164 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.061166 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.056260 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.056263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.197565 Printed all double excitations greater than 0.031111 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1889 % Double Excitation Contribution (+/-): 1.1256 % / 1.6856 % ||T1||/||T2|| : 5.8799 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 | 31 | | -0.696396 | | 3 6 | 1 1 | 24 | | 0.696446 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.064743 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | -0.064739 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.059665 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | 0.059661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.197169 Printed all double excitations greater than 0.033533 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.0256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3331 % Double Excitation Contribution (+/-): 1.5071 % / 2.1599 % ||T1||/||T2|| : 5.1255 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 | 14 | | 0.693173 | | 7 2 | 1 1 | 7 | | 0.693234 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.068109 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.074766 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | 0.068104 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | 0.074760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.196299 Printed all double excitations greater than 0.038298 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 68 Number of t2 amplitudes : 12107 Total number of amplitudes in ccsd : 12175 Iter. 1: Coupled cluster RSTAR energy : -199.2742072352983200 Iter. 1: Coupled cluster CCSD energy : -199.2488894863429323 Iter. 2: Coupled cluster CCSD energy : -199.2593563943079857 Iter. 3: Coupled cluster CCSD energy : -199.2654955245768633 Iter. 4: Coupled cluster CCSD energy : -199.2660994146935707 Iter. 5: Coupled cluster CCSD energy : -199.2662349306562817 Iter. 6: Coupled cluster CCSD energy : -199.2662294850409523 Iter. 7: Coupled cluster CCSD energy : -199.2662219399740877 Iter. 8: Coupled cluster CCSD energy : -199.2662098914870228 Iter. 9: Coupled cluster CCSD energy : -199.2662083405236046 Iter. 10: Coupled cluster CCSD energy : -199.2662077300121837 Iter. 11: Coupled cluster CCSD energy : -199.2662074806971759 Iter. 12: Coupled cluster CCSD energy : -199.2662074853426759 CCSD energy converged to within 0.10D-07 is -199.266207485343 Final 2-norm of the CC vector function: 1.88087968D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7163055218 Total RSTAR energy: -199.2742072353 Total CCSD energy: -199.2662074853 +--------------------------------------------+ ! 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: 12175 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 0.3484224448 9.4810570133 2 0.3523579776 9.5881483081 3 0.7323108917 19.9271930359 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.917785040524677 @@ 1 2 -198.913849507735023 @@ 1 3 -198.533896593615339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1052 % Double Excitation Contribution : 99.8948 % ||T1||/||T2|| : 0.0325 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 | 27 | | 0.013290 | | 3 3 | 1 1 | 34 | | -0.013290 | | 6 6 | 1 1 | 55 | | -0.017018 | | 7 7 | 1 1 | 62 | | 0.017018 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.573122 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.573122 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.389682 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.389682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.006488 Printed all double excitations greater than 0.199895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1789 % Double Excitation Contribution : 99.8211 % ||T1||/||T2|| : 0.0423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.013685 | | 3 3 | 1 1 | 34 | | -0.013685 | | 5 5 | 1 1 | 41 | | -0.026118 | | 6 6 | 1 1 | 55 | | 0.017257 | | 7 7 | 1 1 | 62 | | 0.017257 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.565905 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.565905 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.399236 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.399236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.008459 Printed all double excitations greater than 0.199821 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.7062 % Double Excitation Contribution : 74.2938 % ||T1||/||T2|| : 0.5882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | -0.131956 | | 1 1 | 3 2 | 16 | | -0.102618 | | 5 5 | 1 1 | 41 | | -0.470958 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.781711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9278 Printed all single excitations greater than 0.101402 Printed all double excitations greater than 0.172388 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24282 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 0.8370628519 22.7776388707 2 0.9800909818 26.6696322669 3 1.0294766924 28.0134858123 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.429144633450733 @@ 1 2 -198.286116503528262 @@ 1 3 -198.236730792933685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.7776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6646 % Double Excitation Contribution (+/-): 0.1831 % / 2.1523 % ||T1||/||T2|| : 6.4668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | 0.965922 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.094165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.197651 Printed all double excitations greater than 0.030564 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.6696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6196 % Double Excitation Contribution (+/-): 0.3485 % / 1.0319 % ||T1||/||T2|| : 8.4523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.294175 | | 2 2 | 1 1 | 27 | | 0.565253 | | 3 3 | 1 1 | 34 | | 0.565253 | | 6 6 | 1 1 | 55 | | 0.340524 | | 7 7 | 1 1 | 62 | | 0.340524 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | -0.025581 | | 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.031149 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.025581 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.031149 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.042525 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.042525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198615 Printed all double excitations greater than 0.023498 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2725 % Double Excitation Contribution (+/-): 0.2775 % / 1.4500 % ||T1||/||T2|| : 7.5423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.942288 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | -0.071072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.198265 Printed all double excitations greater than 0.026287 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 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 0.1040129137 2.8303353580 2 0.7385237024 20.0962522147 3 0.9529501829 25.9310935612 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.162194571623502 @@ 2 2 -198.527683782922537 @@ 2 3 -198.313257302393311 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8097 % Double Excitation Contribution : 10.1903 % ||T1||/||T2|| : 2.9687 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 | 38 | | 0.942272 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.279998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.189536 Printed all double excitations greater than 0.063844 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.2394 % Double Excitation Contribution : 90.7606 % ||T1||/||T2|| : 0.3191 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 | 16 | | -0.103936 | | 5 6 | 1 1 | 38 | | 0.266891 | | 5 6 | 2 1 | 39 | | -0.062114 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.912491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.060793 Printed all double excitations greater than 0.190537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1307 % Double Excitation Contribution : 4.8693 % ||T1||/||T2|| : 4.4200 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 | 15 | | 0.627840 | | 5 6 | 2 1 | 39 | | 0.742511 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.045561 | | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.064720 | | 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.053831 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.054425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.195070 Printed all double excitations greater than 0.044133 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 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 0.0677603853 1.8438538799 2 0.6737725513 18.3342837633 3 0.9071048631 24.6835789487 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.198447099993928 @@ 2 2 -198.592434934052790 @@ 2 3 -198.359102622237231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8798 % Double Excitation Contribution (+/-): 0.1670 % / 1.9532 % ||T1||/||T2|| : 6.7945 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 | 38 | | 0.981739 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.113645 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.030925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.197868 Printed all double excitations greater than 0.029122 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.8291 % Double Excitation Contribution (+/-): 2.5528 % / 77.6181 % ||T1||/||T2|| : 0.4973 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 | 16 | | -0.193221 | | 1 2 | 3 1 | 17 | | -0.105672 | | 5 6 | 1 1 | 38 | | 0.363733 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.847887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.089060 Printed all double excitations greater than 0.179076 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2113 % Double Excitation Contribution (+/-): 0.2765 % / 1.5121 % ||T1||/||T2|| : 7.4100 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 | 15 | | 0.714724 | | 5 6 | 2 1 | 39 | | 0.677139 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | 0.053189 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.038535 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.038153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198203 Printed all double excitations greater than 0.026748 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 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 0.1040129137 2.8303353580 2 0.7385237024 20.0962522147 3 0.9529501829 25.9310935612 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.162194571623502 @@ 3 2 -198.527683782922537 @@ 3 3 -198.313257302393311 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8097 % Double Excitation Contribution : 10.1903 % ||T1||/||T2|| : 2.9687 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 | 41 | | 0.942272 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.279998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.189536 Printed all double excitations greater than 0.063844 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.2394 % Double Excitation Contribution : 90.7606 % ||T1||/||T2|| : 0.3191 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 | 19 | | -0.103936 | | 5 7 | 1 1 | 41 | | 0.266891 | | 5 7 | 2 1 | 42 | | -0.062114 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.912491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.060793 Printed all double excitations greater than 0.190537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1307 % Double Excitation Contribution : 4.8693 % ||T1||/||T2|| : 4.4200 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 | 18 | | 0.627840 | | 5 7 | 2 1 | 42 | | 0.742511 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.045561 | | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.064720 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.054425 | | 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.053831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.195070 Printed all double excitations greater than 0.044133 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 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 0.0677603853 1.8438538799 2 0.6737725513 18.3342837633 3 0.9071048631 24.6835789487 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.198447099993956 @@ 3 2 -198.592434934052790 @@ 3 3 -198.359102622237231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8798 % Double Excitation Contribution (+/-): 0.1670 % / 1.9532 % ||T1||/||T2|| : 6.7945 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 | 41 | | 0.981739 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.113645 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.030925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.197868 Printed all double excitations greater than 0.029122 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.8291 % Double Excitation Contribution (+/-): 2.5528 % / 77.6181 % ||T1||/||T2|| : 0.4973 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 | 19 | | -0.193221 | | 1 3 | 3 1 | 20 | | -0.105672 | | 5 7 | 1 1 | 41 | | 0.363733 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.847887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.089060 Printed all double excitations greater than 0.179076 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2113 % Double Excitation Contribution (+/-): 0.2765 % / 1.5121 % ||T1||/||T2|| : 7.4100 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 | 18 | | 0.714724 | | 5 7 | 2 1 | 42 | | 0.677139 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | 0.053189 | | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.038535 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.038153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198203 Printed all double excitations greater than 0.026748 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 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 0.3484213958 9.4810284684 2 0.8430732366 22.9411897581 3 1.0661299903 29.0108727835 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.917786089530267 @@ 4 2 -198.423134248747573 @@ 4 3 -198.200077495055240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0536 % Double Excitation Contribution : 99.9464 % ||T1||/||T2|| : 0.0232 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 | 14 | | -0.009487 | | 3 2 | 1 1 | 7 | | -0.009487 | | 6 7 | 1 1 | 31 | | 0.012148 | | 7 6 | 1 1 | 24 | | 0.012147 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.818337 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.556401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.004631 Printed all double excitations greater than 0.199946 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5221 % Double Excitation Contribution : 99.4779 % ||T1||/||T2|| : 0.0724 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 | 14 | | -0.042723 | | 3 2 | 1 1 | 7 | | -0.042723 | | 6 7 | 1 1 | 31 | | -0.026722 | | 7 6 | 1 1 | 24 | | -0.026722 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.533946 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.797424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.014451 Printed all double excitations greater than 0.199477 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3156 % Double Excitation Contribution : 5.6844 % ||T1||/||T2|| : 4.0733 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 | 14 | | -0.644302 | | 3 2 | 1 1 | 7 | | 0.644301 | | 6 7 | 1 1 | 31 | | -0.235746 | | 7 6 | 1 1 | 24 | | 0.235746 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 38 8 | 416 | 0.055813 | | 3 5 1 6 | 1 4 2 1 | 8 41 | 2168 | -0.055813 | | 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.115467 | | 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | -0.115467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.194232 Printed all double excitations greater than 0.047684 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 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 0.3421224877 9.3096264610 2 0.7616100763 20.7244644032 3 1.0319022778 28.0794893489 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.924084997594264 @@ 4 2 -198.504597409085505 @@ 4 3 -198.234305207523647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2059 % Double Excitation Contribution (+/-): 0.0718 % / 99.7223 % ||T1||/||T2|| : 0.0454 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 | 14 | | 0.016971 | | 3 2 | 1 1 | 7 | | -0.016971 | | 6 7 | 1 1 | 31 | | -0.024821 | | 7 6 | 1 1 | 24 | | 0.024821 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.839063 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.521795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.009075 Printed all double excitations greater than 0.199794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3163 % Double Excitation Contribution (+/-): 0.0956 % / 98.5881 % ||T1||/||T2|| : 0.1155 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 | 14 | | 0.068256 | | 3 2 | 1 1 | 7 | | -0.068256 | | 6 7 | 1 1 | 31 | | 0.040798 | | 7 6 | 1 1 | 24 | | -0.040798 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.497203 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.816429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.022946 Printed all double excitations greater than 0.198679 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3724 % Double Excitation Contribution (+/-): 0.2782 % / 1.3494 % ||T1||/||T2|| : 7.7742 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 | 14 | | 0.630644 | | 3 2 | 1 1 | 7 | | 0.630644 | | 6 7 | 1 1 | 31 | | 0.304586 | | 7 6 | 1 1 | 24 | | 0.304586 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.027816 | | 8 2 6 1 | 1 1 1 2 | 38 8 | (-) 416 | -0.033299 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.027816 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (-) 2168 | 0.033299 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.053130 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.053130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.198366 Printed all double excitations greater than 0.025516 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11962 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 0.4962995732 13.5049983708 2 0.8243993247 22.4330467661 3 0.8550667071 23.2675486919 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.769907912099228 @@ 5 2 -198.441808160669922 @@ 5 3 -198.411140778247614 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9739 % Double Excitation Contribution : 6.0261 % ||T1||/||T2|| : 3.9490 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 | | 0.917447 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.068534 | | 5 1 1 1 | 2 2 1 2 | 2 15 | 968 | 0.049265 | | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.114124 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.091498 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.091498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.193880 Printed all double excitations greater than 0.049096 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6741 % Double Excitation Contribution : 99.3259 % ||T1||/||T2|| : 0.0824 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 | 56 | | 0.051973 | | 3 7 | 1 1 | 63 | | -0.051973 | | 6 2 | 1 1 | 29 | | 0.024458 | | 7 3 | 1 1 | 36 | | -0.024458 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.677396 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.677396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.016421 Printed all double excitations greater than 0.199325 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.7493 % Double Excitation Contribution : 90.2507 % ||T1||/||T2|| : 0.3287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | 0.295358 | | 5 1 | 1 2 | 15 | | 0.078558 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.630624 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.630624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.062448 Printed all double excitations greater than 0.190001 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 23855 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 0.1332005010 3.6245700091 2 0.3651246063 9.9355459452 3 0.3665710345 9.9749052607 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.133006984365011 @@ 5 2 -198.901082879092058 @@ 5 3 -198.899636450816928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5015 % Double Excitation Contribution (+/-): 0.1050 % / 0.3935 % ||T1||/||T2|| : 14.1279 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 | | 0.987977 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003586 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009205 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.009755 | | 5 1 1 1 | 2 1 2 1 | 16 1 | (-) 16 | 0.010917 | | 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.006272 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003559 | | 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | -0.004902 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008378 | | 5 1 1 1 | 1 2 2 1 | 15 2 | (-) 84 | -0.003276 | | 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003454 | | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.010273 | | 5 1 1 1 | 2 2 1 2 | 2 15 | (-) 968 | 0.011942 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.009638 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.004179 | | 5 1 1 1 | 1 3 1 2 | 1 16 | (-) 1036 | -0.003874 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.005387 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.005387 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.007502 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.004672 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003258 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003258 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.010953 | | 5 1 1 1 | 10 6 1 2 | 10 19 | (-) 1252 | 0.002853 | | 5 1 1 1 | 3 6 2 2 | 17 19 | (-) 1259 | 0.002853 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.011331 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.004361 | | 5 1 1 1 | 7 8 1 2 | 7 21 | (-) 1387 | 0.002867 | | 5 1 1 1 | 14 8 1 2 | 14 21 | (-) 1394 | 0.002867 | | 5 1 1 1 | 3 12 2 2 | 17 25 | (-) 1673 | -0.003142 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008378 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.004978 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.003696 | | 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003360 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004172 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.004435 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.005516 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003057 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003574 | | 7 1 3 1 | 3 6 1 2 | 38 19 | (+) 1280 | -0.003076 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004172 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003686 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.004435 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.005516 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003057 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003574 | | 1 1 5 1 | 3 6 1 2 | 45 19 | (+) 1287 | -0.003076 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004113 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007237 | | 2 1 6 1 | 3 1 1 2 | 58 14 | (+) 955 | 0.005002 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004113 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007237 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005938 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.004313 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.005766 | | 2 2 6 2 | 2 2 1 1 | 57 28 | (-) 1920 | -0.003365 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003473 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005938 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.004313 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.005766 | | 1 3 5 3 | 8 2 1 1 | 50 35 | (-) 2396 | -0.003365 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003473 | | 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.004755 | | 7 5 3 5 | 3 6 1 1 | 38 46 | (-) 3143 | -0.003250 | | 1 5 5 5 | 1 2 1 1 | 43 42 | (-) 2872 | -0.003529 | | 1 5 5 5 | 4 2 1 1 | 46 42 | (-) 2875 | -0.002916 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.003589 | | 3 5 7 5 | 5 3 1 1 | 67 43 | (-) 2965 | -0.003003 | | 5 6 1 6 | 13 3 2 1 | 27 57 | (-) 3891 | -0.003038 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.005271 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.007146 | | 6 6 2 6 | 2 1 1 1 | 30 55 | (+) 3756 | -0.004181 | | 6 6 2 6 | 2 1 1 1 | 30 55 | (-) 3756 | -0.005511 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003355 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.004199 | | 6 6 2 6 | 1 2 1 1 | 29 56 | (+) 3824 | 0.003820 | | 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | -0.002923 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.005359 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.007763 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.005271 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.007146 | | 5 7 1 7 | 9 1 2 1 | 23 62 | (+) 4232 | -0.004181 | | 5 7 1 7 | 9 1 2 1 | 23 62 | (-) 4232 | -0.005511 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003355 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.004199 | | 5 7 1 7 | 8 2 2 1 | 22 63 | (+) 4300 | 0.003820 | | 5 7 1 7 | 6 3 2 1 | 20 64 | (-) 4367 | -0.003038 | | 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | -0.002923 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.005359 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.007763 | | 5 2 2 1 | 4 2 1 2 | 18 9 | (-) 5142 | -0.003253 | | 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003253 | | 2 2 5 1 | 7 2 1 1 | 38 2 | (-) 4784 | 0.002825 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.007404 | | 2 2 5 1 | 7 5 1 2 | 38 12 | (-) 5324 | 0.003128 | | 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | -0.003176 | | 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003176 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004480 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004019 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.008416 | | 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | -0.003248 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004177 | | 6 1 1 2 | 2 5 2 1 | 9 19 | (+) 5673 | 0.003301 | | 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003660 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.005029 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.002842 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.003697 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.004182 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003531 | | 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003253 | | 5 3 3 1 | 4 2 1 2 | 21 9 | (-) 8061 | 0.003253 | | 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003176 | | 4 3 6 1 | 3 2 1 1 | 41 2 | (-) 7703 | 0.002825 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.007404 | | 4 3 6 1 | 3 5 1 2 | 41 12 | (-) 8243 | 0.003128 | | 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | 0.003176 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004480 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004019 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.008416 | | 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | -0.003248 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004177 | | 7 1 1 3 | 2 5 2 1 | 9 22 | (+) 8751 | 0.003301 | | 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003660 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.005029 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.002842 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.003697 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.004182 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199501 Printed all double excitations greater than 0.002824 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2463 % Double Excitation Contribution (+/-): 0.0691 % / 99.6846 % ||T1||/||T2|| : 0.0497 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 | 56 | | 0.027827 | | 3 7 | 1 1 | 63 | | -0.027827 | | 6 2 | 1 1 | 29 | | -0.018097 | | 7 3 | 1 1 | 36 | | 0.018097 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.699501 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.699501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.009925 Printed all double excitations greater than 0.199754 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3700 % Double Excitation Contribution (+/-): 0.0684 % / 99.5616 % ||T1||/||T2|| : 0.0609 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 | 56 | | 0.028115 | | 3 7 | 1 1 | 63 | | 0.028115 | | 5 1 | 1 1 | 1 | | 0.015943 | | 5 1 | 1 2 | 15 | | 0.030646 | | 6 2 | 1 1 | 29 | | -0.017981 | | 7 3 | 1 1 | 36 | | -0.017981 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.699010 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.699010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.012166 Printed all double excitations greater than 0.199630 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 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 0.1688080560 4.5935008700 2 0.6732760836 18.3207741906 3 0.8862050138 24.1148651181 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.097399429325804 @@ 6 2 -198.592931401730425 @@ 6 3 -198.380002471585271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8170 % Double Excitation Contribution : 16.1830 % ||T1||/||T2|| : 2.2758 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 | 15 | | 0.910591 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.368896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.183103 Printed all double excitations greater than 0.080456 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.6291 % Double Excitation Contribution : 84.3709 % ||T1||/||T2|| : 0.4304 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 | 40 | | -0.109904 | | 5 2 | 1 1 | 15 | | 0.367856 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.879569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.079067 Printed all double excitations greater than 0.183707 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9540 % Double Excitation Contribution : 6.0460 % ||T1||/||T2|| : 3.9421 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 | 39 | | 0.955113 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.144227 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.052137 | | 1 1 6 1 | 10 5 1 2 | 48 18 | 4692 | 0.049631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.193860 Printed all double excitations greater than 0.049177 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 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 0.1506054095 4.0981816612 2 0.5956627458 16.2088078365 3 0.8590139169 23.3749577333 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.115602075871863 @@ 6 2 -198.670544739505516 @@ 6 3 -198.407193568484502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8071 % Double Excitation Contribution (+/-): 0.1359 % / 3.0570 % ||T1||/||T2|| : 5.5063 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 | 15 | | 0.976849 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.155100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.196781 Printed all double excitations greater than 0.035737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.2384 % Double Excitation Contribution (+/-): 1.7960 % / 66.9656 % ||T1||/||T2|| : 0.6740 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 | 40 | | -0.198994 | | 5 2 | 1 1 | 15 | | 0.497612 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.784994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.111783 Printed all double excitations greater than 0.165845 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1186 % Double Excitation Contribution (+/-): 0.4342 % / 1.4472 % ||T1||/||T2|| : 7.2217 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 | 39 | | 0.957332 | | 5 2 | 2 1 | 16 | | 0.232220 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.069076 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.046933 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (-) 4692 | 0.033792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198110 Printed all double excitations greater than 0.027433 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 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 0.1688080560 4.5935008700 2 0.6732760836 18.3207741906 3 0.8862050138 24.1148651181 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.097399429325804 @@ 7 2 -198.592931401730425 @@ 7 3 -198.380002471585271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8170 % Double Excitation Contribution : 16.1830 % ||T1||/||T2|| : 2.2758 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 | 18 | | 0.910591 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.368896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.183103 Printed all double excitations greater than 0.080456 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.6291 % Double Excitation Contribution : 84.3709 % ||T1||/||T2|| : 0.4304 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 | 43 | | -0.109904 | | 5 3 | 1 1 | 18 | | 0.367856 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.879569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.079067 Printed all double excitations greater than 0.183707 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9540 % Double Excitation Contribution : 6.0460 % ||T1||/||T2|| : 3.9421 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 | 42 | | 0.955113 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.144227 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.052137 | | 3 1 5 1 | 5 9 1 2 | 36 22 | 6894 | 0.049631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.193860 Printed all double excitations greater than 0.049177 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 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 0.1506054095 4.0981816612 2 0.5956627458 16.2088078365 3 0.8590139169 23.3749577333 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.115602075871863 @@ 7 2 -198.670544739505516 @@ 7 3 -198.407193568484502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8071 % Double Excitation Contribution (+/-): 0.1359 % / 3.0570 % ||T1||/||T2|| : 5.5063 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 | 18 | | 0.976849 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.155100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.196781 Printed all double excitations greater than 0.035737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.2384 % Double Excitation Contribution (+/-): 1.7960 % / 66.9656 % ||T1||/||T2|| : 0.6740 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 | 43 | | -0.198994 | | 5 3 | 1 1 | 18 | | 0.497612 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.784994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.111783 Printed all double excitations greater than 0.165845 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1186 % Double Excitation Contribution (+/-): 0.4342 % / 1.4472 % ||T1||/||T2|| : 7.2217 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 | 42 | | 0.957332 | | 5 3 | 2 1 | 19 | | 0.232220 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.069076 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.046933 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (-) 6894 | 0.033792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198110 Printed all double excitations greater than 0.027433 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 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 0.3631250025 9.8811339603 2 0.8243993247 22.4330467673 3 0.9959054667 27.0999662899 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.903082482805615 @@ 8 2 -198.441808160626380 @@ 8 3 -198.270302018689989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0618 % Double Excitation Contribution : 99.9382 % ||T1||/||T2|| : 0.0249 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 | 31 | | 0.013931 | | 3 6 | 1 1 | 24 | | -0.013931 | | 6 3 | 1 1 | 14 | | -0.009149 | | 7 2 | 1 1 | 7 | | 0.009149 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.700368 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.700368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.004971 Printed all double excitations greater than 0.199938 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6741 % Double Excitation Contribution : 99.3259 % ||T1||/||T2|| : 0.0824 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 | 31 | | -0.051973 | | 3 6 | 1 1 | 24 | | -0.051973 | | 6 3 | 1 1 | 14 | | -0.024458 | | 7 2 | 1 1 | 7 | | -0.024458 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.677396 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.677396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.016421 Printed all double excitations greater than 0.199325 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8840 % Double Excitation Contribution : 5.1160 % ||T1||/||T2|| : 4.3066 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 | 31 | | -0.680311 | | 3 6 | 1 1 | 24 | | 0.680318 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.105949 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.105948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.194817 Printed all double excitations greater than 0.045237 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 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 0.3651246662 9.9355475757 2 0.7386754067 20.1003802971 3 0.9696627273 26.3858650276 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.901082819173041 @@ 8 2 -198.527532078679997 @@ 8 3 -198.296544758009048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2463 % Double Excitation Contribution (+/-): 0.0691 % / 99.6847 % ||T1||/||T2|| : 0.0497 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 | 31 | | -0.027828 | | 3 6 | 1 1 | 24 | | -0.027828 | | 6 3 | 1 1 | 14 | | 0.018095 | | 7 2 | 1 1 | 7 | | 0.018095 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.699501 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.699501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.009925 Printed all double excitations greater than 0.199754 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4291 % Double Excitation Contribution (+/-): 0.0992 % / 98.4717 % ||T1||/||T2|| : 0.1204 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 | 31 | | 0.072822 | | 3 6 | 1 1 | 24 | | -0.072822 | | 6 3 | 1 1 | 14 | | 0.039827 | | 7 2 | 1 1 | 7 | | -0.039827 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.674605 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.674605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.023909 Printed all double excitations greater than 0.198566 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4055 % Double Excitation Contribution (+/-): 0.3739 % / 1.2206 % ||T1||/||T2|| : 7.8559 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 | 31 | | 0.684426 | | 3 6 | 1 1 | 24 | | 0.684426 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.052075 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.052075 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.033540 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.033540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198399 Printed all double excitations greater than 0.025255 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 68 Number of t2 amplitudes : 12107 Total number of amplitudes in ccsd : 12175 Iter. 1: Coupled cluster RSTAR energy : -199.2662074853426759 Iter. 1: Coupled cluster CC3 energy : -199.2895799092719074 Iter. 2: Coupled cluster CC3 energy : -199.2873925664521551 Iter. 3: Coupled cluster CC3 energy : -199.2898028734051366 Iter. 4: Coupled cluster CC3 energy : -199.2900584266383248 Iter. 5: Coupled cluster CC3 energy : -199.2900049047034940 Iter. 6: Coupled cluster CC3 energy : -199.2900346094598376 Iter. 7: Coupled cluster CC3 energy : -199.2900246176405972 Iter. 8: Coupled cluster CC3 energy : -199.2900234828173325 Iter. 9: Coupled cluster CC3 energy : -199.2900242186798039 Iter. 10: Coupled cluster CC3 energy : -199.2900235088198144 Iter. 11: Coupled cluster CC3 energy : -199.2900238983708334 Iter. 12: Coupled cluster CC3 energy : -199.2900239336057666 Iter. 13: Coupled cluster CC3 energy : -199.2900239776686533 Iter. 14: Coupled cluster CC3 energy : -199.2900238916625710 Iter. 15: Coupled cluster CC3 energy : -199.2900239169231327 Iter. 16: Coupled cluster CC3 energy : -199.2900239354642906 Iter. 17: Coupled cluster CC3 energy : -199.2900239411553400 CC3 energy converged to within 0.10D-07 is -199.290023941155 Final 2-norm of the CC vector function: 2.74387239D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7163055218 Total RSTAR energy: -199.2662074853 Total CC3 energy: -199.2900239412 +--------------------------------------------+ ! 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: 12175 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= 0.732311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2045456688 5.5659707818 2 0.2116822415 5.7601668034 3 0.6014265701 16.3656494725 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -199.085478272369130 @@ 1 2 -199.078341699672848 @@ 1 3 -198.688597371075360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0639 % Double Excitation Contribution : 99.9361 % ||T1||/||T2|| : 0.0253 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 | 27 | | 0.009446 | | 3 3 | 1 1 | 34 | | -0.009446 | | 6 6 | 1 1 | 55 | | -0.013230 | | 7 7 | 1 1 | 62 | | 0.013230 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.592749 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.592749 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.359074 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.359074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.005054 Printed all double excitations greater than 0.199936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1137 % Double Excitation Contribution : 99.8863 % ||T1||/||T2|| : 0.0337 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 | 27 | | -0.010109 | | 3 3 | 1 1 | 34 | | -0.010109 | | 5 5 | 1 1 | 41 | | -0.021108 | | 6 6 | 1 1 | 55 | | 0.013438 | | 7 7 | 1 1 | 62 | | 0.013438 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.576752 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.576752 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.383101 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.383101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.006743 Printed all double excitations greater than 0.199886 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.3684 % Double Excitation Contribution : 88.6316 % ||T1||/||T2|| : 0.3581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | -0.095231 | | 1 1 | 3 2 | 16 | | -0.077233 | | 5 5 | 1 1 | 41 | | -0.306508 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.206981 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.206981 | | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.695834 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.348913 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.348913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.067434 Printed all double excitations greater than 0.188289 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= 0.601427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208235 5.666368 2 0.215190 5.855611 3 0.606638 16.507448 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= 0.606638 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208092 5.662470 2 0.215055 5.851955 3 0.606439 16.502036 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= 0.606439 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208097 5.662615 2 0.215060 5.852094 3 0.606445 16.502208 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.683578936130687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0650 % Double Excitation Contribution : 99.9350 % ||T1||/||T2|| : 0.0255 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 | 27 | | 0.009572 | | 3 3 | 1 1 | 34 | | -0.009572 | | 6 6 | 1 1 | 55 | | -0.013351 | | 7 7 | 1 1 | 62 | | 0.013351 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.591479 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.591479 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.361024 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.361024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.005099 Printed all double excitations greater than 0.199935 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1147 % Double Excitation Contribution : 99.8853 % ||T1||/||T2|| : 0.0339 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 | 27 | | -0.010225 | | 3 3 | 1 1 | 34 | | -0.010225 | | 5 5 | 1 1 | 41 | | -0.021096 | | 6 6 | 1 1 | 55 | | 0.013553 | | 7 7 | 1 1 | 62 | | 0.013553 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.575973 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.575973 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.384175 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.384175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.006774 Printed all double excitations greater than 0.199885 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.7687 % Double Excitation Contribution : 88.2313 % ||T1||/||T2|| : 0.3652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | -0.097601 | | 1 1 | 3 2 | 16 | | -0.078778 | | 5 5 | 1 1 | 41 | | -0.311698 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.200797 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.200797 | | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.706449 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.338537 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.338537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.068611 Printed all double excitations greater than 0.187863 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= 0.215060 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217951 5.930750 2 0.224487 6.108601 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= 0.224487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217731 5.924768 2 0.224277 6.102886 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= 0.224277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217736 5.924899 2 0.224282 6.103012 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -199.065742358455509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0679 % Double Excitation Contribution : 99.9321 % ||T1||/||T2|| : 0.0261 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 | 27 | | 0.009884 | | 3 3 | 1 1 | 34 | | -0.009884 | | 6 6 | 1 1 | 55 | | -0.013660 | | 7 7 | 1 1 | 62 | | 0.013660 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.588462 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.588462 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.365594 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.365594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.005212 Printed all double excitations greater than 0.199932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1178 % Double Excitation Contribution : 99.8822 % ||T1||/||T2|| : 0.0343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.010526 | | 3 3 | 1 1 | 34 | | -0.010526 | | 5 5 | 1 1 | 41 | | -0.021154 | | 6 6 | 1 1 | 55 | | 0.013838 | | 7 7 | 1 1 | 62 | | 0.013838 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.574090 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.574090 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.386754 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.386754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.006864 Printed all double excitations greater than 0.199882 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.217736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217888 5.929030 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.217888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217884 5.928936 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -199.072139542466346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0680 % Double Excitation Contribution : 99.9320 % ||T1||/||T2|| : 0.0261 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 | 27 | | 0.009891 | | 3 3 | 1 1 | 34 | | -0.009891 | | 6 6 | 1 1 | 55 | | -0.013668 | | 7 7 | 1 1 | 62 | | 0.013668 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.588451 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.588451 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.365607 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.365607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.005215 Printed all double excitations greater than 0.199932 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24282 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= 1.029477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8329091143 22.6646099224 2 0.9768009718 26.5801065410 3 1.0126348309 27.5551954476 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.457114826810965 @@ 1 2 -198.313222969329559 @@ 1 3 -198.277389110271741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7313 % Double Excitation Contribution (+/-): 0.2342 % / 3.0345 % ||T1||/||T2|| : 5.4400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | 0.962489 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.117714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.196704 Printed all double excitations greater than 0.036159 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5794 % Double Excitation Contribution (+/-): 0.4725 % / 1.9481 % ||T1||/||T2|| : 6.3491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.298402 | | 2 2 | 1 1 | 27 | | 0.565357 | | 3 3 | 1 1 | 34 | | 0.565357 | | 6 6 | 1 1 | 55 | | 0.332161 | | 7 7 | 1 1 | 62 | | 0.332161 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | -0.031997 | | 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.054802 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.031997 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.054802 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.054326 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.054326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.197565 Printed all double excitations greater than 0.031117 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.4814 % Double Excitation Contribution (+/-): 23.8168 % / 48.7018 % ||T1||/||T2|| : 0.6156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.505648 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 38 15 | (+) 3064 | -0.338343 | | 5 1 6 2 | 1 1 1 1 | 38 15 | (-) 3064 | 0.287866 | | 5 1 7 3 | 1 1 1 1 | 41 18 | (+) 4669 | -0.338339 | | 5 1 7 3 | 1 1 1 1 | 41 18 | (-) 4669 | 0.287862 | | 1 5 6 2 | 1 1 1 1 | 39 15 | (-) 9190 | 0.350984 | | 1 5 7 3 | 1 1 1 1 | 42 18 | (-) 10798 | 0.350980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.104845 Printed all double excitations greater than 0.170316 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= 1.012635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.832974 22.666377 2 0.976817 26.580529 3 1.013140 27.568933 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= 1.013140 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.832974 22.666364 2 0.976817 26.580546 3 1.013128 27.568607 Converged root to diff. 0.000012 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.276896231105951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7349 % Double Excitation Contribution (+/-): 0.2337 % / 3.0314 % ||T1||/||T2|| : 5.4430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | 0.962490 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.117662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.196708 Printed all double excitations greater than 0.036139 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5846 % Double Excitation Contribution (+/-): 0.4717 % / 1.9436 % ||T1||/||T2|| : 6.3562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.298012 | | 2 2 | 1 1 | 27 | | 0.565454 | | 3 3 | 1 1 | 34 | | 0.565454 | | 6 6 | 1 1 | 55 | | 0.332201 | | 7 7 | 1 1 | 62 | | 0.332201 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | -0.031956 | | 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.054736 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.031956 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.054736 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.054263 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.054263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.197570 Printed all double excitations greater than 0.031083 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.0131 % Double Excitation Contribution (+/-): 23.2736 % / 47.7133 % ||T1||/||T2|| : 0.6393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.519768 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 38 15 | (+) 3064 | -0.334387 | | 5 1 6 2 | 1 1 1 1 | 38 15 | (-) 3064 | 0.283982 | | 5 1 7 3 | 1 1 1 1 | 41 18 | (+) 4669 | -0.334382 | | 5 1 7 3 | 1 1 1 1 | 41 18 | (-) 4669 | 0.283977 | | 1 5 6 2 | 1 1 1 1 | 39 15 | (-) 9190 | 0.347942 | | 1 5 7 3 | 1 1 1 1 | 42 18 | (-) 10798 | 0.347937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.107728 Printed all double excitations greater than 0.168507 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= 0.976817 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.833127 22.670530 2 0.976870 26.581996 Converged root to diff. -0.000053 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.313153523280278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7457 % Double Excitation Contribution (+/-): 0.2333 % / 3.0210 % ||T1||/||T2|| : 5.4524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | 0.962513 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.117428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.196719 Printed all double excitations greater than 0.036079 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6035 % Double Excitation Contribution (+/-): 0.4694 % / 1.9271 % ||T1||/||T2|| : 6.3818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.297539 | | 2 2 | 1 1 | 27 | | 0.565575 | | 3 3 | 1 1 | 34 | | 0.565575 | | 6 6 | 1 1 | 55 | | 0.332330 | | 7 7 | 1 1 | 62 | | 0.332330 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | -0.031843 | | 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.054383 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.031843 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.054383 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.054097 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.054097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.197589 Printed all double excitations greater than 0.030961 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.833127 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.833682 22.685649 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.833682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.833682 22.685637 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 -198.456342109272981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7831 % Double Excitation Contribution (+/-): 0.2305 % / 2.9864 % ||T1||/||T2|| : 5.4851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | 0.962563 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.116708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.196757 Printed all double excitations greater than 0.035871 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 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= 0.952950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0956813442 2.6036218191 2 0.5956942341 16.2096646752 3 0.9490671207 25.8254300630 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.194342596943670 @@ 2 2 -198.694329707074928 @@ 2 3 -198.340956820432751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4165 % Double Excitation Contribution : 15.5835 % ||T1||/||T2|| : 2.3275 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 | 38 | | 0.913508 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.360012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.183757 Printed all double excitations greater than 0.078952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.7326 % Double Excitation Contribution : 88.2674 % ||T1||/||T2|| : 0.3646 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 | 16 | | -0.081195 | | 5 6 | 1 1 | 38 | | 0.324510 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.904266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.068506 Printed all double excitations greater than 0.187901 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0414 % Double Excitation Contribution : 7.9586 % ||T1||/||T2|| : 3.4007 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 | 15 | | 0.634097 | | 5 6 | 2 1 | 39 | | 0.715654 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 8 2 1 | 12 48 | 2550 | -0.056719 | | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.078537 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.067210 | | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.077575 | | 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | 0.056433 | | 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.064855 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.082124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.191876 Printed all double excitations greater than 0.056422 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= 0.949067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.095698 2.604089 2 0.595835 16.213484 3 0.949069 25.825493 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.340954521685404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4224 % Double Excitation Contribution : 15.5776 % ||T1||/||T2|| : 2.3280 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 | 38 | | 0.913540 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.359931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.183763 Printed all double excitations greater than 0.078937 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.7309 % Double Excitation Contribution : 88.2691 % ||T1||/||T2|| : 0.3646 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 | 16 | | -0.081215 | | 5 6 | 1 1 | 38 | | 0.324473 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.904265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.068501 Printed all double excitations greater than 0.187903 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0414 % Double Excitation Contribution : 7.9586 % ||T1||/||T2|| : 3.4007 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 | 15 | | 0.634098 | | 5 6 | 2 1 | 39 | | 0.715655 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 8 2 1 | 12 48 | 2550 | -0.056719 | | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.078537 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.067209 | | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.077575 | | 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | 0.056434 | | 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.064853 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.082124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.191876 Printed all double excitations greater than 0.056422 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= 0.595835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.097191 2.644707 2 0.607378 16.527606 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= 0.607378 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.097145 2.643447 2 0.607037 16.518320 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= 0.607037 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.097146 2.643482 2 0.607047 16.518602 Converged root to diff. -0.000010 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.682976481786994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8980 % Double Excitation Contribution : 15.1020 % ||T1||/||T2|| : 2.3710 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 | 38 | | 0.916139 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.353607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.184280 Printed all double excitations greater than 0.077722 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.5974 % Double Excitation Contribution : 88.4026 % ||T1||/||T2|| : 0.3622 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 | 16 | | -0.082964 | | 5 6 | 1 1 | 38 | | 0.321517 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.903950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.068110 Printed all double excitations greater than 0.188045 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.097146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.099007 2.694106 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.099007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.099001 2.693946 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.191023244539053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4417 % Double Excitation Contribution : 14.5583 % ||T1||/||T2|| : 2.4226 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 | 38 | | 0.919099 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.346239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.184869 Printed all double excitations greater than 0.076311 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 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= 0.907105 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0650901802 1.7711939007 2 0.5264643861 14.3258246827 3 0.9006337720 24.5074916020 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.224933760993565 @@ 2 2 -198.763559555069094 @@ 2 3 -198.389390169168934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8168 % Double Excitation Contribution (+/-): 0.1717 % / 3.0115 % ||T1||/||T2|| : 5.5150 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 | 38 | | 0.976388 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.149737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.196791 Printed all double excitations greater than 0.035683 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.0988 % Double Excitation Contribution (+/-): 2.4324 % / 74.4687 % ||T1||/||T2|| : 0.5481 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 | 16 | | -0.145982 | | 5 6 | 1 1 | 38 | | 0.439773 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.836969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.096123 Printed all double excitations greater than 0.175387 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7098 % Double Excitation Contribution (+/-): 0.3505 % / 2.9398 % ||T1||/||T2|| : 5.4215 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 | 15 | | 0.715880 | | 5 6 | 2 1 | 39 | | 0.664507 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | (-) 2557 | 0.036851 | | 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | 0.097010 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.059968 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.049609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.196682 Printed all double excitations greater than 0.036278 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= 0.900634 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065107 1.771646 2 0.526709 14.332482 3 0.900645 24.507793 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.389379082529928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8188 % Double Excitation Contribution (+/-): 0.1717 % / 3.0095 % ||T1||/||T2|| : 5.5168 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 | 38 | | 0.976399 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.149673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.196793 Printed all double excitations greater than 0.035672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.0971 % Double Excitation Contribution (+/-): 2.4331 % / 74.4698 % ||T1||/||T2|| : 0.5480 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 | 16 | | -0.146052 | | 5 6 | 1 1 | 38 | | 0.439719 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.836958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.096119 Printed all double excitations greater than 0.175389 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7112 % Double Excitation Contribution (+/-): 0.3503 % / 2.9385 % ||T1||/||T2|| : 5.4228 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 | 15 | | 0.715891 | | 5 6 | 2 1 | 39 | | 0.664509 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | (-) 2557 | 0.036842 | | 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | 0.096992 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.059952 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.049596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.196684 Printed all double excitations greater than 0.036270 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= 0.526709 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.066245 1.802627 2 0.539262 14.674066 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= 0.539262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.066211 1.801682 2 0.538882 14.663737 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= 0.538882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.066211 1.801696 2 0.538893 14.664037 Converged root to diff. -0.000011 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.751130467975230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9232 % Double Excitation Contribution (+/-): 0.1711 % / 2.9057 % ||T1||/||T2|| : 5.6126 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 | 38 | | 0.976957 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.146549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.196899 Printed all double excitations greater than 0.035082 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.0431 % Double Excitation Contribution (+/-): 2.4529 % / 74.5040 % ||T1||/||T2|| : 0.5472 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 | 16 | | -0.150126 | | 5 6 | 1 1 | 38 | | 0.436807 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.836020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.096006 Printed all double excitations greater than 0.175450 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.066211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.067477 1.836142 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.067477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.067477 1.836134 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 -199.222547262425650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0266 % Double Excitation Contribution (+/-): 0.1704 % / 2.8030 % ||T1||/||T2|| : 5.7124 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 | 38 | | 0.977510 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.143392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197004 Printed all double excitations greater than 0.034487 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 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= 0.952950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0956813442 2.6036218191 2 0.5956942341 16.2096646752 3 0.9490671207 25.8254300630 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.194342596943670 @@ 3 2 -198.694329707074928 @@ 3 3 -198.340956820432751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4165 % Double Excitation Contribution : 15.5835 % ||T1||/||T2|| : 2.3275 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 | 41 | | 0.913508 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.360012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.183757 Printed all double excitations greater than 0.078952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.7326 % Double Excitation Contribution : 88.2674 % ||T1||/||T2|| : 0.3646 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 | 19 | | -0.081195 | | 5 7 | 1 1 | 41 | | 0.324510 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.904266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.068506 Printed all double excitations greater than 0.187901 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0414 % Double Excitation Contribution : 7.9586 % ||T1||/||T2|| : 3.4007 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 | 18 | | 0.634097 | | 5 7 | 2 1 | 42 | | 0.715654 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.078537 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.067210 | | 5 5 7 5 | 7 11 1 1 | 47 51 | 2747 | -0.056719 | | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.077575 | | 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | 0.056433 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.082124 | | 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.064855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.191876 Printed all double excitations greater than 0.056422 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= 0.949067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.095698 2.604089 2 0.595835 16.213484 3 0.949069 25.825493 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.340954521685404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4224 % Double Excitation Contribution : 15.5776 % ||T1||/||T2|| : 2.3280 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 | 41 | | 0.913540 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.359931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.183763 Printed all double excitations greater than 0.078937 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.7309 % Double Excitation Contribution : 88.2691 % ||T1||/||T2|| : 0.3646 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 | 19 | | -0.081215 | | 5 7 | 1 1 | 41 | | 0.324473 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.904265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.068501 Printed all double excitations greater than 0.187903 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0414 % Double Excitation Contribution : 7.9586 % ||T1||/||T2|| : 3.4007 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 | 18 | | 0.634098 | | 5 7 | 2 1 | 42 | | 0.715655 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.078537 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.067209 | | 5 5 7 5 | 7 11 1 1 | 47 51 | 2747 | -0.056719 | | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.077575 | | 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | 0.056434 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.082124 | | 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.064853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.191876 Printed all double excitations greater than 0.056422 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= 0.595835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.097191 2.644707 2 0.607378 16.527606 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= 0.607378 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.097145 2.643447 2 0.607037 16.518320 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= 0.607037 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.097146 2.643482 2 0.607047 16.518602 Converged root to diff. -0.000010 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.682976481786994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8980 % Double Excitation Contribution : 15.1020 % ||T1||/||T2|| : 2.3710 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 | 41 | | 0.916139 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.353607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.184280 Printed all double excitations greater than 0.077722 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.5974 % Double Excitation Contribution : 88.4026 % ||T1||/||T2|| : 0.3622 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 | 19 | | -0.082964 | | 5 7 | 1 1 | 41 | | 0.321517 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.903950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.068110 Printed all double excitations greater than 0.188045 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.097146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.099007 2.694106 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.099007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.099001 2.693946 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.191023244539053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4417 % Double Excitation Contribution : 14.5583 % ||T1||/||T2|| : 2.4226 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 | 41 | | 0.919099 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.346239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.184869 Printed all double excitations greater than 0.076311 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 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= 0.907105 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0650901802 1.7711939007 2 0.5264643861 14.3258246827 3 0.9006337720 24.5074916020 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.224933760993565 @@ 3 2 -198.763559555069094 @@ 3 3 -198.389390169168934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8168 % Double Excitation Contribution (+/-): 0.1717 % / 3.0115 % ||T1||/||T2|| : 5.5150 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 | 41 | | 0.976388 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.149737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.196791 Printed all double excitations greater than 0.035683 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.0988 % Double Excitation Contribution (+/-): 2.4324 % / 74.4687 % ||T1||/||T2|| : 0.5481 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 | 19 | | -0.145982 | | 5 7 | 1 1 | 41 | | 0.439773 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.836969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.096123 Printed all double excitations greater than 0.175387 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7098 % Double Excitation Contribution (+/-): 0.3505 % / 2.9398 % ||T1||/||T2|| : 5.4215 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 | 18 | | 0.715880 | | 5 7 | 2 1 | 42 | | 0.664507 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | (-) 2761 | 0.036851 | | 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | 0.097010 | | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.059968 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.049609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.196682 Printed all double excitations greater than 0.036278 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= 0.900634 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065107 1.771646 2 0.526709 14.332482 3 0.900645 24.507793 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.389379082529928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8188 % Double Excitation Contribution (+/-): 0.1717 % / 3.0095 % ||T1||/||T2|| : 5.5168 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 | 41 | | 0.976399 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.149673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.196793 Printed all double excitations greater than 0.035672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.0971 % Double Excitation Contribution (+/-): 2.4331 % / 74.4698 % ||T1||/||T2|| : 0.5480 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 | 19 | | -0.146052 | | 5 7 | 1 1 | 41 | | 0.439719 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.836958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.096119 Printed all double excitations greater than 0.175389 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7112 % Double Excitation Contribution (+/-): 0.3503 % / 2.9385 % ||T1||/||T2|| : 5.4228 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 | 18 | | 0.715891 | | 5 7 | 2 1 | 42 | | 0.664509 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | (-) 2761 | 0.036842 | | 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | 0.096992 | | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.059952 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.049596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.196684 Printed all double excitations greater than 0.036270 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= 0.526709 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.066245 1.802627 2 0.539262 14.674066 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= 0.539262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.066211 1.801682 2 0.538882 14.663737 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= 0.538882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.066211 1.801696 2 0.538893 14.664037 Converged root to diff. -0.000011 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.751130467975230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9232 % Double Excitation Contribution (+/-): 0.1711 % / 2.9057 % ||T1||/||T2|| : 5.6126 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 | 41 | | 0.976957 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.146549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.196899 Printed all double excitations greater than 0.035082 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.0431 % Double Excitation Contribution (+/-): 2.4529 % / 74.5040 % ||T1||/||T2|| : 0.5472 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 | 19 | | -0.150126 | | 5 7 | 1 1 | 41 | | 0.436807 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.836020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.096006 Printed all double excitations greater than 0.175450 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.066211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.067477 1.836142 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.067477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.067477 1.836134 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 -199.222547262425650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0266 % Double Excitation Contribution (+/-): 0.1704 % / 2.8030 % ||T1||/||T2|| : 5.7124 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 | 41 | | 0.977510 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.143392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197004 Printed all double excitations greater than 0.034487 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 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= 1.066130 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1939585026 5.2778793363 2 0.5766331657 15.6909866192 3 1.0210681695 27.7846782657 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.096065438510323 @@ 4 2 -198.713390775488222 @@ 4 3 -198.268955771623524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0308 % Double Excitation Contribution : 99.9692 % ||T1||/||T2|| : 0.0176 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 | 14 | | -0.006474 | | 3 2 | 1 1 | 7 | | -0.006474 | | 6 7 | 1 1 | 31 | | 0.009173 | | 7 6 | 1 1 | 24 | | 0.009173 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.852292 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.503086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.003511 Printed all double excitations greater than 0.199969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0732 % Double Excitation Contribution : 99.9268 % ||T1||/||T2|| : 0.0271 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 | 14 | | -0.015828 | | 3 2 | 1 1 | 7 | | -0.015828 | | 6 7 | 1 1 | 31 | | -0.008425 | | 7 6 | 1 1 | 24 | | -0.008425 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.497797 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.846060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.005412 Printed all double excitations greater than 0.199927 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2828 % Double Excitation Contribution : 99.7172 % ||T1||/||T2|| : 0.0533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.033971 | | 3 2 | 1 1 | 7 | | -0.033971 | | 6 7 | 1 1 | 31 | | 0.015473 | | 7 6 | 1 1 | 24 | | -0.015473 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 4 1 1 | 38 18 | 956 | 0.472698 | | 4 5 2 6 | 1 4 1 1 | 15 41 | 2175 | -0.472698 | | 4 5 6 2 | 1 4 1 1 | 39 18 | 6389 | 0.500413 | | 8 1 2 6 | 1 4 1 1 | 15 42 | 7661 | -0.500413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.010637 Printed all double excitations greater than 0.199717 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= 1.021068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195501 5.319858 2 0.580649 15.800262 3 1.022485 27.823225 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= 1.022485 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195453 5.318555 2 0.580525 15.796894 3 1.022441 27.822031 Converged root to diff. 0.000044 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.267583085295399 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0311 % Double Excitation Contribution : 99.9689 % ||T1||/||T2|| : 0.0176 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 | 14 | | -0.006506 | | 3 2 | 1 1 | 7 | | -0.006506 | | 6 7 | 1 1 | 31 | | 0.009215 | | 7 6 | 1 1 | 24 | | 0.009215 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.851378 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.504583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.003525 Printed all double excitations greater than 0.199969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0755 % Double Excitation Contribution : 99.9245 % ||T1||/||T2|| : 0.0275 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 | 14 | | -0.016080 | | 3 2 | 1 1 | 7 | | -0.016080 | | 6 7 | 1 1 | 31 | | -0.008610 | | 7 6 | 1 1 | 24 | | -0.008610 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.499038 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.844950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.005496 Printed all double excitations greater than 0.199924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3058 % Double Excitation Contribution : 99.6942 % ||T1||/||T2|| : 0.0554 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 | 14 | | 0.035363 | | 3 2 | 1 1 | 7 | | -0.035363 | | 6 7 | 1 1 | 31 | | 0.016049 | | 7 6 | 1 1 | 24 | | -0.016049 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 4 1 1 | 38 18 | 956 | 0.472930 | | 4 5 2 6 | 1 4 1 1 | 15 41 | 2175 | -0.472930 | | 4 5 6 2 | 1 4 1 1 | 39 18 | 6389 | 0.500040 | | 8 1 2 6 | 1 4 1 1 | 15 42 | 7661 | -0.500040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.011060 Printed all double excitations greater than 0.199694 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= 0.580525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208803 5.681806 2 0.613329 16.689534 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= 0.613329 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207908 5.657462 2 0.611235 16.632552 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= 0.611235 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207965 5.659028 2 0.611370 16.636228 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= 0.611370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207962 5.658927 2 0.611361 16.635990 Converged root to diff. 0.000009 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.678662552382235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0331 % Double Excitation Contribution : 99.9669 % ||T1||/||T2|| : 0.0182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.006832 | | 3 2 | 1 1 | 7 | | -0.006832 | | 6 7 | 1 1 | 31 | | 0.009527 | | 7 6 | 1 1 | 24 | | 0.009527 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.844669 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.515360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.003639 Printed all double excitations greater than 0.199967 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0955 % Double Excitation Contribution : 99.9045 % ||T1||/||T2|| : 0.0309 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 | 14 | | -0.018121 | | 3 2 | 1 1 | 7 | | -0.018121 | | 6 7 | 1 1 | 31 | | -0.010115 | | 7 6 | 1 1 | 24 | | -0.010115 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.507757 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.836669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.006182 Printed all double excitations greater than 0.199904 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218115 5.935198 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.218115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217879 5.928797 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.217879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217885 5.928946 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -199.072139169388691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0346 % Double Excitation Contribution : 99.9654 % ||T1||/||T2|| : 0.0186 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 | 14 | | -0.007060 | | 3 2 | 1 1 | 7 | | -0.007060 | | 6 7 | 1 1 | 31 | | 0.009756 | | 7 6 | 1 1 | 24 | | 0.009756 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.840316 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.522187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.003722 Printed all double excitations greater than 0.199965 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 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= 1.031902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1832465702 4.9863928275 2 0.4964380918 13.5087676516 3 1.0104965125 27.4970088456 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.106777370933287 @@ 4 2 -198.793585849384044 @@ 4 3 -198.279527428613960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1173 % Double Excitation Contribution (+/-): 0.0725 % / 99.8101 % ||T1||/||T2|| : 0.0343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.011248 | | 3 2 | 1 1 | 7 | | -0.011247 | | 6 7 | 1 1 | 31 | | -0.018602 | | 6 7 | 5 1 | 35 | | 0.007178 | | 7 6 | 1 1 | 24 | | 0.018602 | | 7 6 | 5 1 | 28 | | -0.007178 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.889571 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.431319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.006851 Printed all double excitations greater than 0.199883 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2291 % Double Excitation Contribution (+/-): 0.0863 % / 99.6847 % ||T1||/||T2|| : 0.0479 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 | 14 | | 0.028864 | | 3 2 | 1 1 | 7 | | -0.028864 | | 6 7 | 1 1 | 31 | | 0.012222 | | 7 6 | 1 1 | 24 | | -0.012223 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.425680 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.884113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.009572 Printed all double excitations greater than 0.199771 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2691 % Double Excitation Contribution (+/-): 32.5917 % / 67.1392 % ||T1||/||T2|| : 0.0519 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 | 14 | | -0.035398 | | 3 2 | 1 1 | 7 | | -0.035452 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 4 1 1 | 38 18 | (+) 956 | -0.396576 | | 8 1 6 2 | 1 4 1 1 | 38 18 | (-) 956 | -0.351542 | | 4 5 2 6 | 1 4 1 1 | 15 41 | (+) 2175 | -0.396590 | | 4 5 2 6 | 1 4 1 1 | 15 41 | (-) 2175 | 0.351137 | | 4 5 6 2 | 1 4 1 1 | 39 18 | (-) 6389 | -0.396811 | | 8 1 2 6 | 1 4 1 1 | 15 42 | (-) 7661 | 0.397260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9377 Printed all single excitations greater than 0.010375 Printed all double excitations greater than 0.199731 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= 1.010497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184061 5.008552 2 0.498332 13.560290 3 1.011188 27.515836 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= 1.011188 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184035 5.007841 2 0.498271 13.558639 3 1.011166 27.515233 Converged root to diff. 0.000022 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.278857718907574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1178 % Double Excitation Contribution (+/-): 0.0725 % / 99.8097 % ||T1||/||T2|| : 0.0343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.011282 | | 3 2 | 1 1 | 7 | | -0.011281 | | 6 7 | 1 1 | 31 | | -0.018648 | | 6 7 | 5 1 | 35 | | 0.007174 | | 7 6 | 1 1 | 24 | | 0.018649 | | 7 6 | 5 1 | 28 | | -0.007174 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.888924 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.432614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.006865 Printed all double excitations greater than 0.199882 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2323 % Double Excitation Contribution (+/-): 0.0863 % / 99.6815 % ||T1||/||T2|| : 0.0482 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 | 14 | | 0.029062 | | 3 2 | 1 1 | 7 | | -0.029062 | | 6 7 | 1 1 | 31 | | 0.012382 | | 7 6 | 1 1 | 24 | | -0.012383 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.426847 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.883365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.009638 Printed all double excitations greater than 0.199768 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2795 % Double Excitation Contribution (+/-): 32.5376 % / 67.1829 % ||T1||/||T2|| : 0.0529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.036130 | | 3 2 | 1 1 | 7 | | -0.036174 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 4 1 1 | 38 18 | (+) 956 | -0.396225 | | 8 1 6 2 | 1 4 1 1 | 38 18 | (-) 956 | -0.352131 | | 4 5 2 6 | 1 4 1 1 | 15 41 | (+) 2175 | -0.396259 | | 4 5 2 6 | 1 4 1 1 | 15 41 | (-) 2175 | 0.351446 | | 4 5 6 2 | 1 4 1 1 | 39 18 | (-) 6389 | -0.396797 | | 8 1 2 6 | 1 4 1 1 | 15 42 | (-) 7661 | 0.397547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.010574 Printed all double excitations greater than 0.199720 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= 0.498271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200744 5.462528 2 0.535645 14.575635 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= 0.535645 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199678 5.433503 2 0.533347 14.513117 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= 0.533347 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199744 5.435298 2 0.533490 14.516998 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= 0.533490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199739 5.435186 2 0.533481 14.516757 Converged root to diff. 0.000009 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.756542917822401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1273 % Double Excitation Contribution (+/-): 0.0714 % / 99.8013 % ||T1||/||T2|| : 0.0357 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 | 14 | | 0.012016 | | 3 2 | 1 1 | 7 | | -0.012016 | | 6 7 | 1 1 | 31 | | -0.019434 | | 7 6 | 1 1 | 24 | | 0.019434 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.877492 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.454722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.007137 Printed all double excitations greater than 0.199873 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2994 % Double Excitation Contribution (+/-): 0.0863 % / 99.6143 % ||T1||/||T2|| : 0.0548 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 | 14 | | 0.032929 | | 3 2 | 1 1 | 7 | | -0.032929 | | 6 7 | 1 1 | 31 | | 0.015506 | | 7 6 | 1 1 | 24 | | -0.015506 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.446525 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.869989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.010944 Printed all double excitations greater than 0.199700 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.199739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208623 5.676933 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.208623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208404 5.670968 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.208404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208410 5.671115 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -199.081614283538613 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1325 % Double Excitation Contribution (+/-): 0.0709 % / 99.7966 % ||T1||/||T2|| : 0.0364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.012396 | | 3 2 | 1 1 | 7 | | -0.012396 | | 6 7 | 1 1 | 31 | | -0.019842 | | 7 6 | 1 1 | 24 | | 0.019842 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.872242 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.464434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.007279 Printed all double excitations greater than 0.199868 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11962 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= 0.855067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4694929505 12.7755530591 2 0.5695059102 15.4970441335 3 0.6427060560 17.4889214235 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.820530990685597 @@ 5 2 -198.720518030910824 @@ 5 3 -198.647317885170878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8521 % Double Excitation Contribution : 10.1479 % ||T1||/||T2|| : 2.9756 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 | | 0.911574 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.110338 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.173250 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.173250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.189581 Printed all double excitations greater than 0.063712 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0820 % Double Excitation Contribution : 99.9180 % ||T1||/||T2|| : 0.0287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.015814 | | 3 7 | 1 1 | 63 | | -0.015814 | | 6 2 | 1 1 | 29 | | 0.010671 | | 7 3 | 1 1 | 36 | | -0.010671 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.692583 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.692583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.005728 Printed all double excitations greater than 0.199918 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.1005 % Double Excitation Contribution : 92.8995 % ||T1||/||T2|| : 0.2765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | 0.146854 | | 5 1 | 1 2 | 15 | | 0.217332 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.654369 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.654369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.053293 Printed all double excitations greater than 0.192769 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= 0.642706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473333 12.880039 2 0.585222 15.924703 3 0.655997 17.850588 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= 0.655997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473113 12.874057 2 0.584307 15.899809 3 0.655222 17.829507 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= 0.655222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473125 12.874383 2 0.584361 15.901273 3 0.655268 17.830745 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 -198.634756089247645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3396 % Double Excitation Contribution : 9.6604 % ||T1||/||T2|| : 3.0580 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 | | 0.912877 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.112081 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.165040 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.165040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.190094 Printed all double excitations greater than 0.062162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0924 % Double Excitation Contribution : 99.9076 % ||T1||/||T2|| : 0.0304 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 | 56 | | 0.016989 | | 3 7 | 1 1 | 63 | | -0.016989 | | 6 2 | 1 1 | 29 | | 0.011234 | | 7 3 | 1 1 | 36 | | -0.011234 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.691695 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.691695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.006079 Printed all double excitations greater than 0.199908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5717 % Double Excitation Contribution : 93.4283 % ||T1||/||T2|| : 0.2652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | 0.150541 | | 5 1 | 1 2 | 15 | | 0.202689 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.655642 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.655642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.051271 Printed all double excitations greater than 0.193317 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= 0.584361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.474266 12.905439 2 0.589140 16.031311 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= 0.589140 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.474192 12.903407 2 0.588825 16.022742 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= 0.588825 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.474196 12.903533 2 0.588846 16.023311 Converged root to diff. -0.000021 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.701178076363107 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4806 % Double Excitation Contribution : 9.5194 % ||T1||/||T2|| : 3.0830 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 | | 0.913239 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.112576 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.162592 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.162592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.190243 Printed all double excitations greater than 0.061707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0957 % Double Excitation Contribution : 99.9043 % ||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 6 | 1 1 | 56 | | 0.017347 | | 3 7 | 1 1 | 63 | | -0.017347 | | 6 2 | 1 1 | 29 | | 0.011412 | | 7 3 | 1 1 | 36 | | -0.011412 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.691417 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.691417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.006188 Printed all double excitations greater than 0.199904 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.474196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.475910 12.950166 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.475910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.475887 12.949543 Converged root to diff. 0.000023 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.814136960022950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6797 % Double Excitation Contribution : 9.3203 % ||T1||/||T2|| : 3.1192 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 | | 0.913677 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.113286 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.159048 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.159048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.190452 Printed all double excitations greater than 0.061058 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 23855 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= 0.366571 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1429832571 3.8907723444 2 0.2356762805 6.4130778179 3 0.2374399341 6.4610692744 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.147040684058823 @@ 5 2 -199.054347660653264 @@ 5 3 -199.052584007025786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4362 % Double Excitation Contribution (+/-): 0.1102 % / 0.4536 % ||T1||/||T2|| : 13.2809 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 | | 0.987932 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003608 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009890 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.010491 | | 5 1 1 1 | 2 1 2 1 | 16 1 | (-) 16 | 0.011481 | | 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.006500 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003709 | | 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | -0.005001 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008631 | | 5 1 1 1 | 1 2 2 1 | 15 2 | (-) 84 | -0.003349 | | 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003361 | | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.011173 | | 5 1 1 1 | 2 2 1 2 | 2 15 | (-) 968 | 0.012336 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | -0.003007 | | 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | -0.003007 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.010449 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.004447 | | 5 1 1 1 | 1 3 1 2 | 1 16 | (-) 1036 | -0.003911 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.005741 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.005741 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.007914 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.004888 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003400 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003400 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.011687 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.011728 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.004530 | | 5 1 1 1 | 3 12 2 2 | 17 25 | (-) 1673 | -0.003184 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008631 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.005299 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.003899 | | 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003512 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004394 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.004731 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.005873 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003230 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003734 | | 7 1 3 1 | 3 6 1 2 | 38 19 | (+) 1280 | -0.003121 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004394 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003851 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.004731 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.005873 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003230 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003734 | | 1 1 5 1 | 3 6 1 2 | 45 19 | (+) 1287 | -0.003121 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004158 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007503 | | 2 1 6 1 | 3 1 1 2 | 58 14 | (+) 955 | 0.004916 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004158 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007503 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005941 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.004436 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.005742 | | 2 2 6 2 | 2 2 1 1 | 57 28 | (-) 1920 | -0.003235 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003369 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005941 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.004436 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.005742 | | 1 3 5 3 | 8 2 1 1 | 50 35 | (-) 2396 | -0.003235 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003369 | | 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.004727 | | 7 5 3 5 | 3 6 1 1 | 38 46 | (-) 3143 | -0.003196 | | 1 5 5 5 | 1 2 1 1 | 43 42 | (-) 2872 | -0.003446 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.003594 | | 3 5 7 5 | 5 3 1 1 | 67 43 | (-) 2965 | -0.003041 | | 5 6 1 6 | 13 3 2 1 | 27 57 | (-) 3891 | -0.003042 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.005512 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.007262 | | 6 6 2 6 | 2 1 1 1 | 30 55 | (+) 3756 | -0.004258 | | 6 6 2 6 | 2 1 1 1 | 30 55 | (-) 3756 | -0.005482 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003342 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.004095 | | 6 6 2 6 | 1 2 1 1 | 29 56 | (+) 3824 | 0.003945 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.005696 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.008209 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.005512 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.007262 | | 5 7 1 7 | 9 1 2 1 | 23 62 | (+) 4232 | -0.004258 | | 5 7 1 7 | 9 1 2 1 | 23 62 | (-) 4232 | -0.005482 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003342 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.004095 | | 5 7 1 7 | 8 2 2 1 | 22 63 | (+) 4300 | 0.003945 | | 5 7 1 7 | 6 3 2 1 | 20 64 | (-) 4367 | -0.003042 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.005696 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.008209 | | 5 2 2 1 | 4 2 1 2 | 18 9 | (-) 5142 | -0.003309 | | 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003309 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008153 | | 2 2 5 1 | 7 5 1 2 | 38 12 | (-) 5324 | 0.003132 | | 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | -0.003234 | | 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003234 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004763 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004182 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.009335 | | 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | -0.003260 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004438 | | 6 1 1 2 | 2 5 2 1 | 9 19 | (+) 5673 | 0.003338 | | 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003771 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.013056 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.003891 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.004010 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.004352 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003595 | | 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003309 | | 5 3 3 1 | 4 2 1 2 | 21 9 | (-) 8061 | 0.003309 | | 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003234 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008153 | | 4 3 6 1 | 3 5 1 2 | 41 12 | (-) 8243 | 0.003132 | | 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | 0.003234 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004763 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004182 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.009335 | | 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | -0.003260 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004438 | | 7 1 1 3 | 2 5 2 1 | 9 22 | (+) 8751 | 0.003338 | | 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003771 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.013056 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.003891 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.004010 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.004352 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199435 Printed all double excitations greater than 0.003003 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1534 % Double Excitation Contribution (+/-): 0.0686 % / 99.7780 % ||T1||/||T2|| : 0.0392 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 | 56 | | 0.020834 | | 3 7 | 1 1 | 63 | | -0.020834 | | 6 2 | 1 1 | 29 | | -0.014704 | | 7 3 | 1 1 | 36 | | 0.014704 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.699427 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.699427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.007834 Printed all double excitations greater than 0.199847 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6773 % Double Excitation Contribution (+/-): 0.0682 % / 99.2545 % ||T1||/||T2|| : 0.0826 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 | 56 | | 0.020319 | | 3 7 | 1 1 | 63 | | 0.020319 | | 5 1 | 1 2 | 15 | | 0.071246 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.697542 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.697542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.016460 Printed all double excitations greater than 0.199322 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= 0.237440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143157 3.895507 2 0.238522 6.490517 3 0.240273 6.538158 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= 0.240273 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143154 3.895425 2 0.238463 6.488897 3 0.240214 6.536547 Converged root to diff. 0.000059 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -199.049810263974251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4390 % Double Excitation Contribution (+/-): 0.1100 % / 0.4510 % ||T1||/||T2|| : 13.3138 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 | | 0.987939 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003607 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009873 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.010472 | | 5 1 1 1 | 2 1 2 1 | 16 1 | (-) 16 | 0.011470 | | 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.006496 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003706 | | 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | -0.004999 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008630 | | 5 1 1 1 | 1 2 2 1 | 15 2 | (-) 84 | -0.003348 | | 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003365 | | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.011154 | | 5 1 1 1 | 2 2 1 2 | 2 15 | (-) 968 | 0.012324 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.010424 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.004437 | | 5 1 1 1 | 1 3 1 2 | 1 16 | (-) 1036 | -0.003911 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.005731 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.005731 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.007908 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.004884 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003396 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003396 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.011669 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.011720 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.004527 | | 5 1 1 1 | 3 12 2 2 | 17 25 | (-) 1673 | -0.003183 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008630 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.005290 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.003894 | | 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003509 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004383 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.004723 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.005863 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003225 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003730 | | 7 1 3 1 | 3 6 1 2 | 38 19 | (+) 1280 | -0.003120 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004383 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003847 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.004723 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.005863 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003225 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003730 | | 1 1 5 1 | 3 6 1 2 | 45 19 | (+) 1287 | -0.003120 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004159 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007496 | | 2 1 6 1 | 3 1 1 2 | 58 14 | (+) 955 | 0.004918 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004159 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007496 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005946 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.004431 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.005744 | | 2 2 6 2 | 2 2 1 1 | 57 28 | (-) 1920 | -0.003240 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003373 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005946 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.004431 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.005744 | | 1 3 5 3 | 8 2 1 1 | 50 35 | (-) 2396 | -0.003240 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003373 | | 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.004729 | | 7 5 3 5 | 3 6 1 1 | 38 46 | (-) 3143 | -0.003197 | | 1 5 5 5 | 1 2 1 1 | 43 42 | (-) 2872 | -0.003449 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.003596 | | 3 5 7 5 | 5 3 1 1 | 67 43 | (-) 2965 | -0.003039 | | 5 6 1 6 | 13 3 2 1 | 27 57 | (-) 3891 | -0.003042 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.005502 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.007261 | | 6 6 2 6 | 2 1 1 1 | 30 55 | (+) 3756 | -0.004254 | | 6 6 2 6 | 2 1 1 1 | 30 55 | (-) 3756 | -0.005486 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003341 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.004100 | | 6 6 2 6 | 1 2 1 1 | 29 56 | (+) 3824 | 0.003943 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.005691 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.008198 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.005502 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.007261 | | 5 7 1 7 | 9 1 2 1 | 23 62 | (+) 4232 | -0.004254 | | 5 7 1 7 | 9 1 2 1 | 23 62 | (-) 4232 | -0.005486 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003341 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.004100 | | 5 7 1 7 | 8 2 2 1 | 22 63 | (+) 4300 | 0.003943 | | 5 7 1 7 | 6 3 2 1 | 20 64 | (-) 4367 | -0.003042 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.005691 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.008198 | | 5 2 2 1 | 4 2 1 2 | 18 9 | (-) 5142 | -0.003308 | | 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003308 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008141 | | 2 2 5 1 | 7 5 1 2 | 38 12 | (-) 5324 | 0.003132 | | 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | -0.003233 | | 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003233 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004756 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004177 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.009321 | | 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | -0.003260 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004430 | | 6 1 1 2 | 2 5 2 1 | 9 19 | (+) 5673 | 0.003338 | | 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003768 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.012686 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.003844 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.003998 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.004350 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003595 | | 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003308 | | 5 3 3 1 | 4 2 1 2 | 21 9 | (-) 8061 | 0.003308 | | 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003233 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008141 | | 4 3 6 1 | 3 5 1 2 | 41 12 | (-) 8243 | 0.003132 | | 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | 0.003233 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004756 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004177 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.009321 | | 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | -0.003260 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004430 | | 7 1 1 3 | 2 5 2 1 | 9 22 | (+) 8751 | 0.003338 | | 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003768 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.012686 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.003844 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.003998 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.004350 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199438 Printed all double excitations greater than 0.002996 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1556 % Double Excitation Contribution (+/-): 0.0684 % / 99.7760 % ||T1||/||T2|| : 0.0395 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 | 56 | | 0.021024 | | 3 7 | 1 1 | 63 | | -0.021024 | | 6 2 | 1 1 | 29 | | -0.014804 | | 7 3 | 1 1 | 36 | | 0.014804 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.699406 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.699406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.007890 Printed all double excitations greater than 0.199844 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6539 % Double Excitation Contribution (+/-): 0.0680 % / 99.2781 % ||T1||/||T2|| : 0.0811 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 | 56 | | 0.020538 | | 3 7 | 1 1 | 63 | | 0.020538 | | 5 1 | 1 2 | 15 | | 0.069433 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.697612 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.697612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.016173 Printed all double excitations greater than 0.199345 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= 0.238463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143156 3.895475 2 0.238501 6.489955 Converged root to diff. -0.000039 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -199.051522465131768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4390 % Double Excitation Contribution (+/-): 0.1100 % / 0.4510 % ||T1||/||T2|| : 13.3138 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 | | 0.987939 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003607 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009873 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.010472 | | 5 1 1 1 | 2 1 2 1 | 16 1 | (-) 16 | 0.011470 | | 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.006496 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003706 | | 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | -0.004999 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008630 | | 5 1 1 1 | 1 2 2 1 | 15 2 | (-) 84 | -0.003348 | | 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003365 | | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.011154 | | 5 1 1 1 | 2 2 1 2 | 2 15 | (-) 968 | 0.012324 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.010424 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.004437 | | 5 1 1 1 | 1 3 1 2 | 1 16 | (-) 1036 | -0.003911 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.005731 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.005731 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.007908 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.004884 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003396 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003396 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.011669 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.011720 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.004527 | | 5 1 1 1 | 3 12 2 2 | 17 25 | (-) 1673 | -0.003183 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008630 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.005290 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.003894 | | 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003509 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004383 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.004723 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.005863 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003225 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003730 | | 7 1 3 1 | 3 6 1 2 | 38 19 | (+) 1280 | -0.003120 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004383 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003847 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.004723 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.005863 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003225 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003730 | | 1 1 5 1 | 3 6 1 2 | 45 19 | (+) 1287 | -0.003120 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004159 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007496 | | 2 1 6 1 | 3 1 1 2 | 58 14 | (+) 955 | 0.004918 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004159 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007496 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005946 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.004431 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.005744 | | 2 2 6 2 | 2 2 1 1 | 57 28 | (-) 1920 | -0.003240 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003373 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005946 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.004431 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.005744 | | 1 3 5 3 | 8 2 1 1 | 50 35 | (-) 2396 | -0.003240 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003373 | | 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.004729 | | 7 5 3 5 | 3 6 1 1 | 38 46 | (-) 3143 | -0.003197 | | 1 5 5 5 | 1 2 1 1 | 43 42 | (-) 2872 | -0.003449 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.003596 | | 3 5 7 5 | 5 3 1 1 | 67 43 | (-) 2965 | -0.003039 | | 5 6 1 6 | 13 3 2 1 | 27 57 | (-) 3891 | -0.003042 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.005502 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.007261 | | 6 6 2 6 | 2 1 1 1 | 30 55 | (+) 3756 | -0.004254 | | 6 6 2 6 | 2 1 1 1 | 30 55 | (-) 3756 | -0.005486 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003341 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.004100 | | 6 6 2 6 | 1 2 1 1 | 29 56 | (+) 3824 | 0.003943 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.005691 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.008198 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.005502 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.007261 | | 5 7 1 7 | 9 1 2 1 | 23 62 | (+) 4232 | -0.004254 | | 5 7 1 7 | 9 1 2 1 | 23 62 | (-) 4232 | -0.005486 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003341 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.004100 | | 5 7 1 7 | 8 2 2 1 | 22 63 | (+) 4300 | 0.003943 | | 5 7 1 7 | 6 3 2 1 | 20 64 | (-) 4367 | -0.003042 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.005691 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.008198 | | 5 2 2 1 | 4 2 1 2 | 18 9 | (-) 5142 | -0.003308 | | 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003308 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008141 | | 2 2 5 1 | 7 5 1 2 | 38 12 | (-) 5324 | 0.003132 | | 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | -0.003233 | | 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003233 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004756 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004177 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.009321 | | 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | -0.003260 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004430 | | 6 1 1 2 | 2 5 2 1 | 9 19 | (+) 5673 | 0.003338 | | 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003768 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.012686 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.003844 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.003998 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.004350 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003595 | | 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003308 | | 5 3 3 1 | 4 2 1 2 | 21 9 | (-) 8061 | 0.003308 | | 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003233 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008141 | | 4 3 6 1 | 3 5 1 2 | 41 12 | (-) 8243 | 0.003132 | | 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | 0.003233 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004756 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004177 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.009321 | | 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | -0.003260 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004430 | | 7 1 1 3 | 2 5 2 1 | 9 22 | (+) 8751 | 0.003338 | | 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003768 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.012686 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.003844 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.003998 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.004350 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199438 Printed all double excitations greater than 0.002996 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1556 % Double Excitation Contribution (+/-): 0.0684 % / 99.7760 % ||T1||/||T2|| : 0.0395 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 | 56 | | 0.021024 | | 3 7 | 1 1 | 63 | | -0.021024 | | 6 2 | 1 1 | 29 | | -0.014804 | | 7 3 | 1 1 | 36 | | 0.014804 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.699406 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.699406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.007890 Printed all double excitations greater than 0.199844 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143277 3.898759 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143277 3.898756 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 -199.146747293184433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4397 % Double Excitation Contribution (+/-): 0.1099 % / 0.4504 % ||T1||/||T2|| : 13.3225 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 | | 0.987941 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003608 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009864 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.010460 | | 5 1 1 1 | 2 1 2 1 | 16 1 | (-) 16 | 0.011464 | | 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.006494 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003704 | | 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | -0.004998 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008624 | | 5 1 1 1 | 1 2 2 1 | 15 2 | (-) 84 | -0.003347 | | 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003367 | | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.011143 | | 5 1 1 1 | 2 2 1 2 | 2 15 | (-) 968 | 0.012317 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.010403 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.004427 | | 5 1 1 1 | 1 3 1 2 | 1 16 | (-) 1036 | -0.003911 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.005725 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.005725 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.007902 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.004880 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003393 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003393 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.011659 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.011716 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.004525 | | 5 1 1 1 | 3 12 2 2 | 17 25 | (-) 1673 | -0.003182 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008624 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.005283 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.003890 | | 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003505 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004376 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.004716 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.005856 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003222 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003727 | | 7 1 3 1 | 3 6 1 2 | 38 19 | (+) 1280 | -0.003120 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004376 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003844 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.004716 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.005856 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003222 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003727 | | 1 1 5 1 | 3 6 1 2 | 45 19 | (+) 1287 | -0.003120 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004158 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007495 | | 2 1 6 1 | 3 1 1 2 | 58 14 | (+) 955 | 0.004918 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004158 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007495 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005944 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.004428 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.005745 | | 2 2 6 2 | 2 2 1 1 | 57 28 | (-) 1920 | -0.003243 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003375 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005944 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.004428 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.005745 | | 1 3 5 3 | 8 2 1 1 | 50 35 | (-) 2396 | -0.003243 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003375 | | 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.004730 | | 7 5 3 5 | 3 6 1 1 | 38 46 | (-) 3143 | -0.003198 | | 1 5 5 5 | 1 2 1 1 | 43 42 | (-) 2872 | -0.003451 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.003595 | | 3 5 7 5 | 5 3 1 1 | 67 43 | (-) 2965 | -0.003040 | | 5 6 1 6 | 13 3 2 1 | 27 57 | (-) 3891 | -0.003042 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.005496 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.007259 | | 6 6 2 6 | 2 1 1 1 | 30 55 | (+) 3756 | -0.004252 | | 6 6 2 6 | 2 1 1 1 | 30 55 | (-) 3756 | -0.005489 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003341 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.004103 | | 6 6 2 6 | 1 2 1 1 | 29 56 | (+) 3824 | 0.003941 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.005684 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.008193 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.005496 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.007259 | | 5 7 1 7 | 9 1 2 1 | 23 62 | (+) 4232 | -0.004252 | | 5 7 1 7 | 9 1 2 1 | 23 62 | (-) 4232 | -0.005489 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003341 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.004103 | | 5 7 1 7 | 8 2 2 1 | 22 63 | (+) 4300 | 0.003941 | | 5 7 1 7 | 6 3 2 1 | 20 64 | (-) 4367 | -0.003042 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.005684 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.008193 | | 5 2 2 1 | 4 2 1 2 | 18 9 | (-) 5142 | -0.003307 | | 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003307 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008132 | | 2 2 5 1 | 7 5 1 2 | 38 12 | (-) 5324 | 0.003132 | | 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | -0.003233 | | 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003233 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004753 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004176 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.009309 | | 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | -0.003260 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004426 | | 6 1 1 2 | 2 5 2 1 | 9 19 | (+) 5673 | 0.003337 | | 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003768 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.012659 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.003831 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.003990 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.004347 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003593 | | 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003307 | | 5 3 3 1 | 4 2 1 2 | 21 9 | (-) 8061 | 0.003307 | | 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003233 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008132 | | 4 3 6 1 | 3 5 1 2 | 41 12 | (-) 8243 | 0.003132 | | 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | 0.003233 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004753 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004176 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.009309 | | 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | -0.003260 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004426 | | 7 1 1 3 | 2 5 2 1 | 9 22 | (+) 8751 | 0.003337 | | 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003768 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.012659 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.003831 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.003990 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.004347 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199439 Printed all double excitations greater than 0.002994 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 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= 0.886205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1479615997 4.0262399371 2 0.5416757806 14.7397477836 3 0.8828714608 24.0241545291 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.142062341480568 @@ 6 2 -198.748348160538200 @@ 6 3 -198.407152480307332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.4206 % Double Excitation Contribution : 27.5794 % ||T1||/||T2|| : 1.6205 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 | 15 | | 0.846246 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.497488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.170201 Printed all double excitations greater than 0.105032 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.8711 % Double Excitation Contribution : 77.1289 % ||T1||/||T2|| : 0.5445 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 | 15 | | 0.463586 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.842148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.095648 Printed all double excitations greater than 0.175646 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8943 % Double Excitation Contribution : 9.1057 % ||T1||/||T2|| : 3.1595 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 | 39 | | 0.940901 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.184526 | | 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | 0.072104 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.066202 | | 1 1 6 1 | 10 5 1 2 | 48 18 | 4692 | 0.067301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.190677 Printed all double excitations greater than 0.060351 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= 0.882871 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147987 4.026919 2 0.541785 14.742714 3 0.882871 24.024155 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 -198.407152478784468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.4321 % Double Excitation Contribution : 27.5679 % ||T1||/||T2|| : 1.6209 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 | 15 | | 0.846314 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.497371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.170214 Printed all double excitations greater than 0.105010 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.8654 % Double Excitation Contribution : 77.1346 % ||T1||/||T2|| : 0.5445 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 | 15 | | 0.463520 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.842174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.095636 Printed all double excitations greater than 0.175653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8972 % Double Excitation Contribution : 9.1028 % ||T1||/||T2|| : 3.1600 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 | 39 | | 0.940920 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.184484 | | 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | 0.072104 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.066176 | | 1 1 6 1 | 10 5 1 2 | 48 18 | 4692 | 0.067302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.190680 Printed all double excitations greater than 0.060342 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= 0.541785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150346 4.091118 2 0.551945 15.019198 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= 0.551945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150279 4.089291 2 0.551671 15.011745 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= 0.551671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150280 4.089339 2 0.551679 15.011950 Converged root to diff. -0.000008 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.738344903306711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.4638 % Double Excitation Contribution : 26.5362 % ||T1||/||T2|| : 1.6639 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 | 15 | | 0.852370 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.487081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.171422 Printed all double excitations greater than 0.103027 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.3617 % Double Excitation Contribution : 77.6383 % ||T1||/||T2|| : 0.5367 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 | 15 | | 0.457534 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.844286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.094576 Printed all double excitations greater than 0.176225 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.150280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152665 4.154216 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.152665 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152652 4.153867 Converged root to diff. 0.000013 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -199.137372130628677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.4443 % Double Excitation Contribution : 25.5557 % ||T1||/||T2|| : 1.7068 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 | 15 | | 0.858082 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.477104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.172562 Printed all double excitations greater than 0.101105 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 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= 0.859014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1390295294 3.7831859402 2 0.4542234291 12.3600482473 3 0.8558097787 23.2877686991 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.150994411785035 @@ 6 2 -198.835800512021791 @@ 6 3 -198.434214162444647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7836 % Double Excitation Contribution (+/-): 0.1258 % / 6.0906 % ||T1||/||T2|| : 3.8841 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 | 15 | | 0.961481 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.231164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.193684 Printed all double excitations greater than 0.049865 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.9055 % Double Excitation Contribution (+/-): 1.6186 % / 55.4760 % ||T1||/||T2|| : 0.8669 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 | 40 | | -0.145632 | | 5 2 | 1 1 | 15 | | 0.624865 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.716602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.131005 Printed all double excitations greater than 0.151122 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1702 % Double Excitation Contribution (+/-): 0.6006 % / 2.2292 % ||T1||/||T2|| : 5.8599 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 | 39 | | 0.952789 | | 5 2 | 2 1 | 16 | | 0.231825 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.086443 | | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.038659 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.057030 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (-) 4692 | 0.051538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197150 Printed all double excitations greater than 0.033644 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= 0.855810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139039 3.783445 2 0.454335 12.363086 3 0.855794 23.287349 Converged root to diff. 0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.434229594394822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7869 % Double Excitation Contribution (+/-): 0.1258 % / 6.0873 % ||T1||/||T2|| : 3.8852 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 | 15 | | 0.961497 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.231091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.193687 Printed all double excitations greater than 0.049852 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.9014 % Double Excitation Contribution (+/-): 1.6186 % / 55.4800 % ||T1||/||T2|| : 0.8668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | -0.145634 | | 5 2 | 1 1 | 15 | | 0.624833 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.716629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.130998 Printed all double excitations greater than 0.151127 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1702 % Double Excitation Contribution (+/-): 0.6006 % / 2.2292 % ||T1||/||T2|| : 5.8599 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 | 39 | | 0.952789 | | 5 2 | 2 1 | 16 | | 0.231825 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.086443 | | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.038659 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.057030 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (-) 4692 | 0.051538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197150 Printed all double excitations greater than 0.033644 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= 0.454335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141027 3.837548 2 0.467191 12.712926 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= 0.467191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140968 3.835939 2 0.466824 12.702924 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= 0.466824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140969 3.835965 2 0.466834 12.703201 Converged root to diff. -0.000010 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.823189874343115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1655 % Double Excitation Contribution (+/-): 0.1263 % / 5.7083 % ||T1||/||T2|| : 4.0174 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 | 15 | | 0.963489 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.222977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.194078 Printed all double excitations greater than 0.048310 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.0679 % Double Excitation Contribution (+/-): 1.6397 % / 56.2924 % ||T1||/||T2|| : 0.8521 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 | 40 | | -0.150396 | | 5 2 | 1 1 | 15 | | 0.616474 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.721188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.129720 Printed all double excitations greater than 0.152226 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.140969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142367 3.874005 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.142367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142367 3.874011 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 -199.147656650909795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4054 % Double Excitation Contribution (+/-): 0.1267 % / 5.4679 % ||T1||/||T2|| : 4.1079 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 | 15 | | 0.964746 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.217677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.194325 Printed all double excitations greater than 0.047306 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 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= 0.886205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1479615997 4.0262399371 2 0.5416757806 14.7397477836 3 0.8828714608 24.0241545291 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.142062341480568 @@ 7 2 -198.748348160538200 @@ 7 3 -198.407152480307332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.4206 % Double Excitation Contribution : 27.5794 % ||T1||/||T2|| : 1.6205 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 | 18 | | 0.846246 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.497488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.170201 Printed all double excitations greater than 0.105032 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.8711 % Double Excitation Contribution : 77.1289 % ||T1||/||T2|| : 0.5445 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 | 18 | | 0.463586 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.842148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.095648 Printed all double excitations greater than 0.175646 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8943 % Double Excitation Contribution : 9.1057 % ||T1||/||T2|| : 3.1595 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 | 42 | | 0.940901 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.184526 | | 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | 0.072104 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.066202 | | 3 1 5 1 | 5 9 1 2 | 36 22 | 6894 | 0.067301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.190677 Printed all double excitations greater than 0.060351 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= 0.882871 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147987 4.026919 2 0.541785 14.742714 3 0.882871 24.024155 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 -198.407152478784468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.4321 % Double Excitation Contribution : 27.5679 % ||T1||/||T2|| : 1.6209 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 | 18 | | 0.846314 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.497371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.170214 Printed all double excitations greater than 0.105010 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.8654 % Double Excitation Contribution : 77.1346 % ||T1||/||T2|| : 0.5445 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 | 18 | | 0.463520 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.842174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.095636 Printed all double excitations greater than 0.175653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8972 % Double Excitation Contribution : 9.1028 % ||T1||/||T2|| : 3.1600 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 | 42 | | 0.940920 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.184484 | | 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | 0.072104 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.066176 | | 3 1 5 1 | 5 9 1 2 | 36 22 | 6894 | 0.067302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.190680 Printed all double excitations greater than 0.060342 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= 0.541785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150346 4.091118 2 0.551945 15.019198 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= 0.551945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150279 4.089291 2 0.551671 15.011745 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= 0.551671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150280 4.089339 2 0.551679 15.011950 Converged root to diff. -0.000008 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.738344903306711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.4638 % Double Excitation Contribution : 26.5362 % ||T1||/||T2|| : 1.6639 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 | 18 | | 0.852370 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.487081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.171422 Printed all double excitations greater than 0.103027 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.3617 % Double Excitation Contribution : 77.6383 % ||T1||/||T2|| : 0.5367 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 | 18 | | 0.457534 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.844286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.094576 Printed all double excitations greater than 0.176225 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.150280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152665 4.154216 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.152665 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152652 4.153867 Converged root to diff. 0.000013 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -199.137372130628677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.4443 % Double Excitation Contribution : 25.5557 % ||T1||/||T2|| : 1.7068 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 | 18 | | 0.858082 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.477104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.172562 Printed all double excitations greater than 0.101105 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 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= 0.859014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1390295294 3.7831859402 2 0.4542234291 12.3600482473 3 0.8558097787 23.2877686991 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.150994411785035 @@ 7 2 -198.835800512021791 @@ 7 3 -198.434214162444647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7836 % Double Excitation Contribution (+/-): 0.1258 % / 6.0906 % ||T1||/||T2|| : 3.8841 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 | 18 | | 0.961481 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.231164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.193684 Printed all double excitations greater than 0.049865 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.9055 % Double Excitation Contribution (+/-): 1.6186 % / 55.4760 % ||T1||/||T2|| : 0.8669 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 | 43 | | -0.145632 | | 5 3 | 1 1 | 18 | | 0.624865 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.716602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.131005 Printed all double excitations greater than 0.151122 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1702 % Double Excitation Contribution (+/-): 0.6006 % / 2.2292 % ||T1||/||T2|| : 5.8599 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 | 42 | | 0.952789 | | 5 3 | 2 1 | 19 | | 0.231825 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.086443 | | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.038659 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.057030 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (-) 6894 | 0.051538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197150 Printed all double excitations greater than 0.033644 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= 0.855810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139039 3.783445 2 0.454335 12.363086 3 0.855794 23.287349 Converged root to diff. 0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.434229594394822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7869 % Double Excitation Contribution (+/-): 0.1258 % / 6.0873 % ||T1||/||T2|| : 3.8852 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 | 18 | | 0.961497 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.231091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.193687 Printed all double excitations greater than 0.049852 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.9014 % Double Excitation Contribution (+/-): 1.6186 % / 55.4800 % ||T1||/||T2|| : 0.8668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | -0.145634 | | 5 3 | 1 1 | 18 | | 0.624833 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.716629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.130998 Printed all double excitations greater than 0.151127 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1702 % Double Excitation Contribution (+/-): 0.6006 % / 2.2292 % ||T1||/||T2|| : 5.8599 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 | 42 | | 0.952789 | | 5 3 | 2 1 | 19 | | 0.231825 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.086443 | | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.038659 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.057030 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (-) 6894 | 0.051538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197150 Printed all double excitations greater than 0.033644 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= 0.454335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141027 3.837548 2 0.467191 12.712926 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= 0.467191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140968 3.835939 2 0.466824 12.702924 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= 0.466824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140969 3.835965 2 0.466834 12.703201 Converged root to diff. -0.000010 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.823189874343143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1655 % Double Excitation Contribution (+/-): 0.1263 % / 5.7083 % ||T1||/||T2|| : 4.0174 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 | 18 | | 0.963489 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.222977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.194078 Printed all double excitations greater than 0.048310 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.0679 % Double Excitation Contribution (+/-): 1.6397 % / 56.2924 % ||T1||/||T2|| : 0.8521 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 | 43 | | -0.150396 | | 5 3 | 1 1 | 18 | | 0.616474 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.721188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.129720 Printed all double excitations greater than 0.152226 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.140969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142367 3.874005 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.142367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142367 3.874011 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 -199.147656650909795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4054 % Double Excitation Contribution (+/-): 0.1267 % / 5.4679 % ||T1||/||T2|| : 4.1079 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 | 18 | | 0.964746 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.217677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.194325 Printed all double excitations greater than 0.047306 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 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= 0.995905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2172472944 5.9115995955 2 0.5575839163 15.1726301752 3 0.9931284610 27.0244001225 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.072776646791738 @@ 8 2 -198.732440024874364 @@ 8 3 -198.296895480141444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0348 % Double Excitation Contribution : 99.9652 % ||T1||/||T2|| : 0.0187 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 | 31 | | 0.009780 | | 3 6 | 1 1 | 24 | | -0.009780 | | 6 3 | 1 1 | 14 | | -0.007106 | | 7 2 | 1 1 | 7 | | 0.007106 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.700175 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.700175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.003733 Printed all double excitations greater than 0.199965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0745 % Double Excitation Contribution : 99.9255 % ||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 | 31 | | -0.014906 | | 3 6 | 1 1 | 24 | | -0.014906 | | 6 3 | 1 1 | 14 | | -0.010232 | | 7 2 | 1 1 | 7 | | -0.010232 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.693290 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.693290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.005457 Printed all double excitations greater than 0.199926 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1871 % Double Excitation Contribution : 7.8129 % ||T1||/||T2|| : 3.4350 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 | 31 | | -0.670755 | | 3 6 | 1 1 | 24 | | 0.670758 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.134191 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.134190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.192028 Printed all double excitations greater than 0.055903 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= 0.993128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217329 5.913829 2 0.557833 15.179395 3 0.993123 27.024240 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.296901364320661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0348 % Double Excitation Contribution : 99.9652 % ||T1||/||T2|| : 0.0187 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 | 31 | | 0.009783 | | 3 6 | 1 1 | 24 | | -0.009783 | | 6 3 | 1 1 | 14 | | -0.007105 | | 7 2 | 1 1 | 7 | | 0.007105 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.700175 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.700175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.003733 Printed all double excitations greater than 0.199965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0745 % Double Excitation Contribution : 99.9255 % ||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 | 31 | | -0.014914 | | 3 6 | 1 1 | 24 | | -0.014914 | | 6 3 | 1 1 | 14 | | -0.010237 | | 7 2 | 1 1 | 7 | | -0.010237 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.693278 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.693278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.005460 Printed all double excitations greater than 0.199925 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1871 % Double Excitation Contribution : 7.8129 % ||T1||/||T2|| : 3.4350 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 | 31 | | -0.670755 | | 3 6 | 1 1 | 24 | | 0.670758 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.134191 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.134190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.192028 Printed all double excitations greater than 0.055903 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= 0.557833 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229008 6.231611 2 0.590871 16.078417 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= 0.590871 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228194 6.209487 2 0.588711 16.019638 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= 0.588711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228248 6.210943 2 0.588854 16.023521 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= 0.588854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228244 6.210847 2 0.588844 16.023264 Converged root to diff. 0.000009 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.701179818966295 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0372 % Double Excitation Contribution : 99.9628 % ||T1||/||T2|| : 0.0193 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 | 31 | | 0.010217 | | 3 6 | 1 1 | 24 | | -0.010217 | | 6 3 | 1 1 | 14 | | -0.007301 | | 7 2 | 1 1 | 7 | | 0.007301 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.700092 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.700092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.003856 Printed all double excitations greater than 0.199963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0958 % Double Excitation Contribution : 99.9042 % ||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 | 31 | | -0.017358 | | 3 6 | 1 1 | 24 | | -0.017358 | | 6 3 | 1 1 | 14 | | -0.011407 | | 7 2 | 1 1 | 7 | | -0.011407 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.691421 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.691421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.006189 Printed all double excitations greater than 0.199904 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.228244 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236571 6.437411 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.236571 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236391 6.432519 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.236391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236395 6.432625 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 -199.053629328669757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0389 % Double Excitation Contribution : 99.9611 % ||T1||/||T2|| : 0.0197 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 | 31 | | 0.010511 | | 3 6 | 1 1 | 24 | | -0.010511 | | 6 3 | 1 1 | 14 | | -0.007450 | | 7 2 | 1 1 | 7 | | 0.007450 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.700042 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.700042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.003942 Printed all double excitations greater than 0.199961 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 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= 0.969663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2202697538 5.9938449001 2 0.4676200932 12.7245900194 3 0.9665950073 26.3023881193 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.069754187368375 @@ 8 2 -198.822403847989165 @@ 8 3 -198.323428933847197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1407 % Double Excitation Contribution (+/-): 0.0700 % / 99.7893 % ||T1||/||T2|| : 0.0375 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 | 31 | | -0.019669 | | 3 6 | 1 1 | 24 | | -0.019669 | | 6 3 | 1 1 | 14 | | 0.014160 | | 7 2 | 1 1 | 7 | | 0.014160 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.699562 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.699562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.007501 Printed all double excitations greater than 0.199859 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2126 % Double Excitation Contribution (+/-): 0.0896 % / 99.6978 % ||T1||/||T2|| : 0.0462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.024254 | | 3 6 | 1 1 | 24 | | -0.024254 | | 6 3 | 1 1 | 14 | | 0.017635 | | 7 2 | 1 1 | 7 | | -0.017635 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.692958 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.692958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.009222 Printed all double excitations greater than 0.199787 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0828 % Double Excitation Contribution (+/-): 0.5375 % / 4.3797 % ||T1||/||T2|| : 4.3973 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 | 31 | | 0.672382 | | 3 6 | 1 1 | 24 | | 0.672382 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.064139 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.064139 | | 5 4 2 2 | 4 1 1 1 | 18 15 | (-) 3327 | -0.052965 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.098672 | | 8 1 2 2 | 1 4 1 1 | 15 18 | (-) 6402 | -0.052966 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.098673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.195021 Printed all double excitations greater than 0.044350 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= 0.966595 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220358 5.996257 2 0.467903 12.732289 3 0.966585 26.302116 Converged root to diff. 0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.323438949950571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1407 % Double Excitation Contribution (+/-): 0.0700 % / 99.7893 % ||T1||/||T2|| : 0.0375 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 | 31 | | -0.019676 | | 3 6 | 1 1 | 24 | | -0.019676 | | 6 3 | 1 1 | 14 | | 0.014159 | | 7 2 | 1 1 | 7 | | 0.014159 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.699562 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.699562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.007502 Printed all double excitations greater than 0.199859 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2129 % Double Excitation Contribution (+/-): 0.0896 % / 99.6975 % ||T1||/||T2|| : 0.0462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.024276 | | 3 6 | 1 1 | 24 | | -0.024276 | | 6 3 | 1 1 | 14 | | 0.017646 | | 7 2 | 1 1 | 7 | | -0.017646 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.692944 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.692944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.009229 Printed all double excitations greater than 0.199787 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0828 % Double Excitation Contribution (+/-): 0.5375 % / 4.3797 % ||T1||/||T2|| : 4.3973 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 | 31 | | 0.672382 | | 3 6 | 1 1 | 24 | | 0.672382 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.064139 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.064139 | | 5 4 2 2 | 4 1 1 1 | 18 15 | (-) 3327 | -0.052965 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.098672 | | 8 1 2 2 | 1 4 1 1 | 15 18 | (-) 6402 | -0.052966 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.098673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.195021 Printed all double excitations greater than 0.044350 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= 0.467903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233343 6.349596 2 0.506072 13.770924 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= 0.506072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232440 6.325021 2 0.503606 13.703804 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= 0.503606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232499 6.326615 2 0.503767 13.708185 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= 0.503767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232495 6.326511 2 0.503756 13.707899 Converged root to diff. 0.000011 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.786267920974609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1509 % Double Excitation Contribution (+/-): 0.0688 % / 99.7803 % ||T1||/||T2|| : 0.0389 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 | 31 | | -0.020618 | | 3 6 | 1 1 | 24 | | -0.020618 | | 6 3 | 1 1 | 14 | | 0.014592 | | 7 2 | 1 1 | 7 | | 0.014592 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.699450 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.699450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.007769 Printed all double excitations greater than 0.199849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2795 % Double Excitation Contribution (+/-): 0.0897 % / 99.6308 % ||T1||/||T2|| : 0.0529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.028762 | | 3 6 | 1 1 | 24 | | -0.028762 | | 6 3 | 1 1 | 14 | | 0.019944 | | 7 2 | 1 1 | 7 | | -0.019944 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.690693 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.690693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.010573 Printed all double excitations greater than 0.199720 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.232495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238630 6.493452 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238630 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238498 6.489870 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238501 6.489947 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 -199.051522774614085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1557 % Double Excitation Contribution (+/-): 0.0684 % / 99.7759 % ||T1||/||T2|| : 0.0395 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 | 31 | | -0.021036 | | 3 6 | 1 1 | 24 | | -0.021036 | | 6 3 | 1 1 | 14 | | 0.014809 | | 7 2 | 1 1 | 7 | | 0.014809 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.699405 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.699405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.007893 Printed all double excitations greater than 0.199844 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.7163055218 Total MP2 energy: -199.2627323685 Total CC2 energy: -199.2742072353 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9249065 | 25.16799 | 202993.517 | 86.42 | | ^1Ag | 2 | 1.0481657 | 28.52204 | 230045.780 | 92.10 | | ^1Ag | 3 | 1.0532887 | 28.66144 | 231170.147 | 94.75 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8494381 | 23.11439 | 186430.119 | 98.49 | | ^3Ag | 2 | 0.9818642 | 26.71788 | 215494.283 | 98.54 | | ^3Ag | 3 | 1.0237461 | 27.85755 | 224686.298 | 97.56 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1119378 | 3.04598 | 24567.499 | 94.03 | | ^1B3u | 2 | 0.9286796 | 25.27066 | 203821.620 | 88.46 | | ^1B3u | 3 | 0.9479264 | 25.79439 | 208045.789 | 95.54 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0718176 | 1.95426 | 15762.151 | 98.46 | | ^3B3u | 2 | 0.9060507 | 24.65489 | 198855.134 | 98.33 | | ^3B3u | 3 | 0.9249582 | 25.16939 | 203004.864 | 95.16 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1119378 | 3.04598 | 24567.499 | 94.03 | | ^1B2u | 2 | 0.9286796 | 25.27066 | 203821.620 | 88.46 | | ^1B2u | 3 | 0.9479264 | 25.79439 | 208045.789 | 95.54 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0718176 | 1.95426 | 15762.151 | 98.46 | | ^3B2u | 2 | 0.9060507 | 24.65489 | 198855.134 | 98.33 | | ^3B2u | 3 | 0.9249582 | 25.16939 | 203004.864 | 95.16 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0467091 | 28.48240 | 229726.100 | 92.20 | | ^1B1g | 2 | 1.0481640 | 28.52199 | 230045.401 | 91.55 | | ^1B1g | 3 | 1.1207238 | 30.49645 | 245970.441 | 93.66 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0237448 | 27.85751 | 224686.018 | 97.56 | | ^3B1g | 2 | 1.0466432 | 28.48061 | 229711.623 | 96.53 | | ^3B1g | 3 | 1.1041072 | 30.04429 | 242323.525 | 96.39 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4983171 | 13.55990 | 109367.972 | 96.77 | | ^1B1u | 2 | 0.9741831 | 26.50887 | 213808.479 | 93.31 | | ^1B1u | 3 | 1.0195809 | 27.74421 | 223772.139 | 90.18 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1498364 | 4.07726 | 32885.296 | 99.54 | | ^3B1u | 2 | 0.9163620 | 24.93548 | 201118.205 | 98.14 | | ^3B1u | 3 | 0.9522549 | 25.91217 | 208995.796 | 97.58 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1908751 | 5.19397 | 41892.232 | 92.56 | | ^1B2g | 2 | 0.8595087 | 23.38842 | 188640.355 | 92.74 | | ^1B2g | 3 | 1.0111795 | 27.51559 | 221928.240 | 91.48 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1609739 | 4.38032 | 35329.692 | 98.25 | | ^3B2g | 2 | 0.8393948 | 22.84110 | 184225.870 | 97.36 | | ^3B2g | 3 | 0.9967443 | 27.12279 | 218760.094 | 96.35 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1908751 | 5.19397 | 41892.232 | 92.56 | | ^1B3g | 2 | 0.8595087 | 23.38842 | 188640.355 | 92.74 | | ^1B3g | 3 | 1.0111795 | 27.51559 | 221928.240 | 91.48 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1609739 | 4.38032 | 35329.692 | 98.25 | | ^3B3g | 2 | 0.8393948 | 22.84110 | 184225.870 | 97.36 | | ^3B3g | 3 | 0.9967443 | 27.12279 | 218760.094 | 96.35 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9730128 | 26.47702 | 213551.613 | 93.54 | | ^1Au | 2 | 0.9741837 | 26.50889 | 213808.604 | 93.31 | | ^1Au | 3 | 1.1941602 | 32.49475 | 262087.870 | 92.19 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9522506 | 25.91206 | 208994.845 | 97.58 | | ^3Au | 2 | 0.9734751 | 26.48960 | 213653.081 | 97.19 | | ^3Au | 3 | 1.1769190 | 32.02560 | 258303.864 | 96.33 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.3493007114 2 ^1Ag -198.2260415294 3 ^1Ag -198.2209185366 1 ^3Ag -198.4247691035 2 ^3Ag -198.2923430298 3 ^3Ag -198.2504611276 1 ^1B3u -199.1622694743 2 ^1B3u -198.3455275955 3 ^1B3u -198.3262808631 1 ^3B3u -199.2023895885 2 ^3B3u -198.3681565717 3 ^3B3u -198.3492490062 1 ^1B2u -199.1622694743 2 ^1B2u -198.3455275955 3 ^1B2u -198.3262808631 1 ^3B2u -199.2023895885 2 ^3B2u -198.3681565717 3 ^3B2u -198.3492490062 1 ^1B1g -198.2274980958 2 ^1B1g -198.2260432535 3 ^1B1g -198.1534834340 1 ^3B1g -198.2504624007 2 ^3B1g -198.2275640596 3 ^3B1g -198.1701000045 1 ^1B1u -198.7758900855 2 ^1B1u -198.3000241171 3 ^1B1u -198.2546263409 1 ^3B1u -199.1243708015 2 ^3B1u -198.3578452614 3 ^3B1u -198.3219523129 1 ^1B2g -199.0833321788 2 ^1B2g -198.4146985271 3 ^1B2g -198.2630277618 1 ^3B2g -199.1132333118 2 ^3B2g -198.4348124016 3 ^3B2g -198.2774628994 1 ^1B3g -199.0833321788 2 ^1B3g -198.4146985271 3 ^1B3g -198.2630277618 1 ^3B3g -199.1132333118 2 ^3B3g -198.4348124016 3 ^3B3g -198.2774628994 1 ^1Au -198.3011944818 2 ^1Au -198.3000235477 3 ^1Au -198.0800470219 1 ^3Au -198.3219566474 2 ^3Au -198.3007321594 3 ^3Au -198.0972882213 Total SCF energy: -198.7163055218 Total RSTAR energy: -199.2742072353 Total CCSD energy: -199.2662074853 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.3484224 | 9.48106 | 76469.887 | 0.11 | | ^1Ag | 2 | 0.3523580 | 9.58815 | 77333.637 | 0.18 | | ^1Ag | 3 | 0.7323109 | 19.92719 | 160723.662 | 25.71 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8370629 | 22.77764 | 183714.059 | 97.66 | | ^3Ag | 2 | 0.9800910 | 26.66963 | 215105.105 | 98.62 | | ^3Ag | 3 | 1.0294767 | 28.01349 | 225944.015 | 98.27 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1040129 | 2.83034 | 22828.196 | 89.81 | | ^1B3u | 2 | 0.7385237 | 20.09625 | 162087.216 | 9.24 | | ^1B3u | 3 | 0.9529502 | 25.93109 | 209148.388 | 95.13 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0677604 | 1.84385 | 14871.685 | 97.88 | | ^3B3u | 2 | 0.6737726 | 18.33428 | 147875.981 | 19.83 | | ^3B3u | 3 | 0.9071049 | 24.68358 | 199086.504 | 98.21 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1040129 | 2.83034 | 22828.196 | 89.81 | | ^1B2u | 2 | 0.7385237 | 20.09625 | 162087.216 | 9.24 | | ^1B2u | 3 | 0.9529502 | 25.93109 | 209148.388 | 95.13 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0677604 | 1.84385 | 14871.685 | 97.88 | | ^3B2u | 2 | 0.6737726 | 18.33428 | 147875.981 | 19.83 | | ^3B2u | 3 | 0.9071049 | 24.68358 | 199086.504 | 98.21 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3484214 | 9.48103 | 76469.657 | 0.05 | | ^1B1g | 2 | 0.8430732 | 22.94119 | 185033.186 | 0.52 | | ^1B1g | 3 | 1.0661300 | 29.01087 | 233988.484 | 94.32 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.3421225 | 9.30963 | 75087.206 | 0.21 | | ^3B1g | 2 | 0.7616101 | 20.72446 | 167154.089 | 1.32 | | ^3B1g | 3 | 1.0319023 | 28.07949 | 226476.370 | 98.37 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4962996 | 13.50500 | 108925.165 | 93.97 | | ^1B1u | 2 | 0.8243993 | 22.43305 | 180934.736 | 0.67 | | ^1B1u | 3 | 0.8550667 | 23.26755 | 187665.449 | 9.75 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1332005 | 3.62457 | 29234.131 | 99.50 | | ^3B1u | 2 | 0.3651246 | 9.93555 | 80135.588 | 0.25 | | ^3B1u | 3 | 0.3665710 | 9.97491 | 80453.042 | 0.37 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1688081 | 4.59350 | 37049.086 | 83.82 | | ^1B2g | 2 | 0.6732761 | 18.32077 | 147767.019 | 15.63 | | ^1B2g | 3 | 0.8862050 | 24.11487 | 194499.517 | 93.95 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1506054 | 4.09818 | 33054.066 | 96.81 | | ^3B2g | 2 | 0.5956627 | 16.20881 | 130732.860 | 31.24 | | ^3B2g | 3 | 0.8590139 | 23.37496 | 188531.761 | 98.12 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1688081 | 4.59350 | 37049.086 | 83.82 | | ^1B3g | 2 | 0.6732761 | 18.32077 | 147767.019 | 15.63 | | ^1B3g | 3 | 0.8862050 | 24.11487 | 194499.517 | 93.95 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1506054 | 4.09818 | 33054.066 | 96.81 | | ^3B3g | 2 | 0.5956627 | 16.20881 | 130732.860 | 31.24 | | ^3B3g | 3 | 0.8590139 | 23.37496 | 188531.761 | 98.12 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3631250 | 9.88113 | 79696.725 | 0.06 | | ^1Au | 2 | 0.8243993 | 22.43305 | 180934.736 | 0.67 | | ^1Au | 3 | 0.9959055 | 27.09997 | 218575.983 | 94.88 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3651247 | 9.93555 | 80135.601 | 0.25 | | ^3Au | 2 | 0.7386754 | 20.10038 | 162120.511 | 1.43 | | ^3Au | 3 | 0.9696627 | 26.38587 | 212816.368 | 98.41 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.9177850405 2 ^1Ag -198.9138495077 3 ^1Ag -198.5338965936 1 ^3Ag -198.4291446335 2 ^3Ag -198.2861165035 3 ^3Ag -198.2367307929 1 ^1B3u -199.1621945716 2 ^1B3u -198.5276837829 3 ^1B3u -198.3132573024 1 ^3B3u -199.1984471000 2 ^3B3u -198.5924349341 3 ^3B3u -198.3591026222 1 ^1B2u -199.1621945716 2 ^1B2u -198.5276837829 3 ^1B2u -198.3132573024 1 ^3B2u -199.1984471000 2 ^3B2u -198.5924349341 3 ^3B2u -198.3591026222 1 ^1B1g -198.9177860895 2 ^1B1g -198.4231342487 3 ^1B1g -198.2000774951 1 ^3B1g -198.9240849976 2 ^3B1g -198.5045974091 3 ^3B1g -198.2343052075 1 ^1B1u -198.7699079121 2 ^1B1u -198.4418081607 3 ^1B1u -198.4111407782 1 ^3B1u -199.1330069844 2 ^3B1u -198.9010828791 3 ^3B1u -198.8996364508 1 ^1B2g -199.0973994293 2 ^1B2g -198.5929314017 3 ^1B2g -198.3800024716 1 ^3B2g -199.1156020759 2 ^3B2g -198.6705447395 3 ^3B2g -198.4071935685 1 ^1B3g -199.0973994293 2 ^1B3g -198.5929314017 3 ^1B3g -198.3800024716 1 ^3B3g -199.1156020759 2 ^3B3g -198.6705447395 3 ^3B3g -198.4071935685 1 ^1Au -198.9030824828 2 ^1Au -198.4418081606 3 ^1Au -198.2703020187 1 ^3Au -198.9010828192 2 ^3Au -198.5275320787 3 ^3Au -198.2965447580 Total SCF energy: -198.7163055218 Total RSTAR energy: -199.2662074853 Total CC3 energy: -199.2900239412 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2178844 | 5.92894 | 47820.098 | 0.07 | | ^1Ag | 2 | 0.2242816 | 6.10301 | 49224.117 | 0.12 | | ^1Ag | 3 | 0.6064450 | 16.50221 | 133099.293 | 11.77 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8336818 | 22.68564 | 182972.011 | 96.78 | | ^3Ag | 2 | 0.9768704 | 26.58200 | 214398.273 | 97.60 | | ^3Ag | 3 | 1.0131277 | 27.56861 | 222355.829 | 29.01 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0990007 | 2.69395 | 21728.141 | 85.44 | | ^1B3u | 2 | 0.6070475 | 16.51860 | 133231.516 | 11.60 | | ^1B3u | 3 | 0.9490694 | 25.82549 | 208296.659 | 92.04 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0674767 | 1.83613 | 14809.419 | 97.03 | | ^3B3u | 2 | 0.5388935 | 14.66404 | 118273.445 | 23.04 | | ^3B3u | 3 | 0.9006449 | 24.50779 | 197668.697 | 96.71 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0990007 | 2.69395 | 21728.141 | 85.44 | | ^1B2u | 2 | 0.6070475 | 16.51860 | 133231.516 | 11.60 | | ^1B2u | 3 | 0.9490694 | 25.82549 | 208296.659 | 92.04 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0674767 | 1.83613 | 14809.419 | 97.03 | | ^3B2u | 2 | 0.5388935 | 14.66404 | 118273.445 | 23.04 | | ^3B2u | 3 | 0.9006449 | 24.50779 | 197668.697 | 96.71 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2178848 | 5.92895 | 47820.180 | 0.03 | | ^1B1g | 2 | 0.6113614 | 16.63599 | 134178.314 | 0.10 | | ^1B1g | 3 | 1.0224409 | 27.82203 | 224399.828 | 0.31 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2084097 | 5.67112 | 45740.632 | 0.13 | | ^3B1g | 2 | 0.5334810 | 14.51676 | 117085.550 | 0.30 | | ^3B1g | 3 | 1.0111662 | 27.51523 | 221925.332 | 0.28 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4758870 | 12.94954 | 104445.119 | 90.68 | | ^1B1u | 2 | 0.5888459 | 16.02331 | 129236.728 | 0.10 | | ^1B1u | 3 | 0.6552679 | 17.83075 | 143814.669 | 6.57 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1432766 | 3.89876 | 31445.589 | 99.44 | | ^3B1u | 2 | 0.2385015 | 6.48996 | 52345.023 | 0.16 | | ^3B1u | 3 | 0.2402137 | 6.53655 | 52720.808 | 0.65 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1526518 | 4.15387 | 33503.200 | 74.44 | | ^1B2g | 2 | 0.5516790 | 15.01195 | 121079.552 | 22.36 | | ^1B2g | 3 | 0.8828715 | 24.02415 | 193767.887 | 90.90 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1423673 | 3.87401 | 31246.008 | 94.41 | | ^3B2g | 2 | 0.4668341 | 12.70320 | 102458.234 | 42.07 | | ^3B2g | 3 | 0.8557943 | 23.28735 | 187825.147 | 97.17 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1526518 | 4.15387 | 33503.200 | 74.44 | | ^1B3g | 2 | 0.5516790 | 15.01195 | 121079.552 | 22.36 | | ^1B3g | 3 | 0.8828715 | 24.02415 | 193767.887 | 90.90 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1423673 | 3.87401 | 31246.008 | 94.41 | | ^3B3g | 2 | 0.4668341 | 12.70320 | 102458.234 | 42.07 | | ^3B3g | 3 | 0.8557943 | 23.28735 | 187825.147 | 97.17 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2363946 | 6.43262 | 51882.620 | 0.04 | | ^1Au | 2 | 0.5888441 | 16.02326 | 129236.345 | 0.10 | | ^1Au | 3 | 0.9931226 | 27.02424 | 217965.209 | 92.19 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2385012 | 6.48995 | 52344.955 | 0.16 | | ^3Au | 2 | 0.5037560 | 13.70790 | 110561.666 | 0.28 | | ^3Au | 3 | 0.9665850 | 26.30212 | 212140.883 | 95.08 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -199.0721395425 2 ^1Ag -199.0657423585 3 ^1Ag -198.6835789361 1 ^3Ag -198.4563421093 2 ^3Ag -198.3131535233 3 ^3Ag -198.2768962311 1 ^1B3u -199.1910232445 2 ^1B3u -198.6829764818 3 ^1B3u -198.3409545217 1 ^3B3u -199.2225472624 2 ^3B3u -198.7511304680 3 ^3B3u -198.3893790825 1 ^1B2u -199.1910232445 2 ^1B2u -198.6829764818 3 ^1B2u -198.3409545217 1 ^3B2u -199.2225472624 2 ^3B2u -198.7511304680 3 ^3B2u -198.3893790825 1 ^1B1g -199.0721391694 2 ^1B1g -198.6786625524 3 ^1B1g -198.2675830853 1 ^3B1g -199.0816142835 2 ^3B1g -198.7565429178 3 ^3B1g -198.2788577189 1 ^1B1u -198.8141369600 2 ^1B1u -198.7011780764 3 ^1B1u -198.6347560892 1 ^3B1u -199.1467472932 2 ^3B1u -199.0515224651 3 ^3B1u -199.0498102640 1 ^1B2g -199.1373721306 2 ^1B2g -198.7383449033 3 ^1B2g -198.4071524788 1 ^3B2g -199.1476566509 2 ^3B2g -198.8231898743 3 ^3B2g -198.4342295944 1 ^1B3g -199.1373721306 2 ^1B3g -198.7383449033 3 ^1B3g -198.4071524788 1 ^3B3g -199.1476566509 2 ^3B3g -198.8231898743 3 ^3B3g -198.4342295944 1 ^1Au -199.0536293287 2 ^1Au -198.7011798190 3 ^1Au -198.2969013643 1 ^3Au -199.0515227746 2 ^3Au -198.7862679210 3 ^3Au -198.3234389500 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 10832.173 3069.290 Date and time (Linux) : Wed Oct 9 12:52:44 2019 Host name : nazare087.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 hours 0 minutes 33 seconds Total wall time used in DALTON: 51 minutes 9 seconds Date and time (Linux) : Wed Oct 9 12:52:44 2019 Host name : nazare087.cluster