************************************************************************ *************** 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 11:42:51 2019 Host name : nazare086.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 1.900 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.95000000 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 0.9500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9500000000 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: 1.005437 0.000000 Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.005437 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 9.602771 0.000000 1.000000 0.000000 IC 9.602771 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 52628.46 MHz ( 1.755496 cm-1) @ Nuclear repulsion energy : 42.631578947368 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 0.39 seconds Total CPU time used in HERMIT: 0.41 seconds Total wall time used in HERMIT: 0.12 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 -26.404829 -2.061090 -0.736824 Huckel EHT eigenvalues for symmetry : 2 -0.876919 Huckel EHT eigenvalues for symmetry : 3 -0.876919 Huckel EHT eigenvalues for symmetry : 5 -26.403944 -1.343428 -0.420285 Huckel EHT eigenvalues for symmetry : 6 -0.583081 Huckel EHT eigenvalues for symmetry : 7 -0.583081 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 11:42:51 2019 Host name : nazare086.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 -198.112406918 3.78D+00 -1.98D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.990090 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.508077149 8.71D-01 -3.96D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.985348 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.532960396 2.20D-01 -2.49D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.992396 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -198.535031574 5.34D-02 -2.07D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.990074 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 5 -198.535165603 5.98D-03 -1.34D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.990549 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -198.535167284 6.95D-04 -1.68D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.990501 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -198.535167309 6.97D-05 -2.55D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.990505 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -198.535167309 6.31D-06 -3.18D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.990505 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -198.535167309 7.04D-07 -2.10D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.535167309497 7.04D-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 -26.38118708 -2.16398337 -0.92536924 0.68784800 0.85442202 1.90951048 2.83138388 3.36181297 4.44143511 6.61316300 7.27153801 8.70123858 9.22708762 11.04317990 13.91110438 22.22951402 2 B3u -0.98056120 0.79031824 2.07038242 3.77311962 6.66593307 7.09872358 8.81355035 9.25313855 3 B2u -0.98056120 0.79031824 2.07038242 3.77311962 6.66593307 7.09872358 8.81355035 9.25313855 4 B1g 1.90951048 6.61316300 8.70123858 5 B1u -26.38009335 -1.34414381 0.53276248 0.96444348 1.38826999 2.52047541 3.03140849 3.63252810 7.03556201 8.01844737 8.31413926 9.00355629 10.85726225 13.73782291 19.11372147 22.39124795 6 B2g -0.52551427 0.96124965 3.23601909 4.35323711 7.50370804 8.90304975 9.38708075 10.45240351 7 B3g -0.52551427 0.96124965 3.23601909 4.35323711 7.50370804 8.90304975 9.38708075 10.45240351 8 Au 2.52047541 8.31413926 9.00355629 E(LUMO) : 0.53276248 au (symmetry 5) - E(HOMO) : -0.52551427 au (symmetry 7) ------------------------------------------ gap : 1.05827675 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.164 0.032 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.535167309497 @ Nuclear repulsion: 42.631578947368 @ Electronic energy: -241.166746256866 @ Final gradient norm: 0.000000704037 Date and time (Linux) : Wed Oct 9 11:42:51 2019 Host name : nazare086.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 0.7036 -0.0093 0.0050 0.0361 -0.0348 -0.0000 -0.2255 2 F :s -0.0110 0.6169 0.2601 -0.1915 -0.0939 -0.0000 -1.0592 3 F :s 0.0043 -0.0034 -0.0139 -0.5172 -0.0351 -0.0000 0.6120 4 F :s 0.0010 -0.1016 0.1767 1.9868 -0.0859 0.0000 -0.9126 5 F :pz -0.0047 -0.2660 0.6607 -0.1363 0.0586 0.0000 0.4118 6 F :pz 0.0027 0.0286 -0.0161 -0.0934 0.8006 -0.0000 -1.1107 7 F :pz 0.0015 0.0698 -0.0734 0.0416 -1.1747 -0.0000 0.5845 8 F :dxx 0.0008 -0.0026 0.0022 -0.0498 0.0066 0.0027 0.0782 9 F :dyy 0.0008 -0.0026 0.0022 -0.0498 0.0066 -0.0027 0.0782 10 F :dzz 0.0010 0.0088 -0.0108 -0.0552 -0.0145 -0.0000 0.0604 11 F :dxx 0.0016 -0.0046 -0.0037 -0.3689 -0.0335 -0.3210 0.6994 12 F :dyy 0.0016 -0.0046 -0.0037 -0.3689 -0.0335 0.3210 0.6994 13 F :dzz 0.0013 0.0140 -0.0272 -0.3822 -0.0347 -0.0000 0.0601 14 F :fxxz -0.0000 0.0003 -0.0020 0.0013 -0.0571 0.0088 0.0706 15 F :fyyz -0.0000 0.0003 -0.0020 0.0013 -0.0571 -0.0088 0.0706 16 F :fzzz 0.0000 -0.0049 0.0037 0.0087 -0.0517 0.0000 0.0707 Orbital 8 9 10 11 12 13 1 F :s 0.6497 -0.1760 -0.0000 0.0124 -0.0000 0.1663 2 F :s 2.9004 -0.7720 -0.0000 -0.2137 -0.0000 0.5104 3 F :s -0.7545 0.0136 0.0000 0.0418 0.0000 -0.2778 4 F :s 0.2093 0.3814 0.0000 -0.2110 -0.0000 -0.0674 5 F :pz 0.7415 2.3841 0.0000 0.7376 0.0000 0.3480 6 F :pz -1.4316 -3.5748 -0.0000 -0.0690 -0.0000 -3.6173 7 F :pz 0.1706 -0.3242 -0.0000 -0.1608 -0.0000 0.4640 8 F :dxx -0.1160 0.0138 0.0115 -0.1212 -0.4070 -0.1522 9 F :dyy -0.1160 0.0138 -0.0115 -0.1212 0.4070 -0.1522 10 F :dzz -0.1170 0.0029 -0.0000 0.2809 0.0000 0.1585 11 F :dxx -0.5049 -0.0337 -0.0530 0.2072 0.1821 -0.0057 12 F :dyy -0.5049 -0.0337 0.0530 0.2072 -0.1821 -0.0057 13 F :dzz -0.8192 0.2742 -0.0000 -0.0747 0.0000 -0.0846 14 F :fxxz 0.1016 0.2174 -0.3271 0.0640 -0.0004 0.6130 15 F :fyyz 0.1016 0.2174 0.3271 0.0640 0.0004 0.6130 16 F :fzzz 0.0863 0.3005 0.0000 -0.1878 0.0000 0.5138 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6681 -0.1808 0.2201 -2.4438 -0.1041 -0.0000 0.0363 2 F :px 0.0045 -0.8716 0.0937 3.9803 -0.4753 0.0000 3.1278 3 F :px -0.0596 0.8410 -0.1149 0.2532 0.1369 -0.0000 -0.3915 4 F :dxz -0.0111 0.0054 0.0144 0.0126 -0.2632 -0.0000 -0.1222 5 F :dxz -0.0281 0.0412 0.5984 0.1064 0.1952 0.0000 0.0904 6 F :fxxx -0.0011 0.0616 -0.0054 -0.2883 -0.0088 -0.1421 -0.5508 7 F :fxyy -0.0011 0.0616 -0.0054 -0.2883 -0.0088 0.4264 -0.5508 8 F :fxzz 0.0053 0.0597 0.0019 -0.3028 0.4414 -0.0000 -0.4574 Orbital 8 1 F :px 0.0174 2 F :px 0.1852 3 F :px -0.0214 4 F :dxz 0.7895 5 F :dxz -0.3675 6 F :fxxx -0.0942 7 F :fxyy -0.0942 8 F :fxzz 0.1169 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6681 -0.1808 0.2201 -2.4438 -0.1041 -0.0000 0.0363 2 F :py 0.0045 -0.8716 0.0937 3.9803 -0.4753 0.0000 3.1278 3 F :py -0.0596 0.8410 -0.1149 0.2532 0.1369 -0.0000 -0.3915 4 F :dyz -0.0111 0.0054 0.0144 0.0126 -0.2632 -0.0000 -0.1222 5 F :dyz -0.0281 0.0412 0.5984 0.1064 0.1952 0.0000 0.0904 6 F :fxxy -0.0011 0.0616 -0.0054 -0.2883 -0.0088 0.4264 -0.5508 7 F :fyyy -0.0011 0.0616 -0.0054 -0.2883 -0.0088 -0.1421 -0.5508 8 F :fyzz 0.0053 0.0597 0.0019 -0.3028 0.4414 0.0000 -0.4574 Orbital 8 1 F :py 0.0174 2 F :py 0.1852 3 F :py -0.0214 4 F :dyz 0.7895 5 F :dyz -0.3675 6 F :fxxy -0.0942 7 F :fyyy -0.0942 8 F :fyzz 0.1169 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0054 -0.0229 0.8141 2 F :dxy 0.6420 0.1059 -0.3641 3 F :fxyz -0.0175 0.6541 0.0008 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7026 0.0044 0.0003 0.0091 -0.1359 -0.0000 -0.0295 2 F :s -0.0148 0.7026 -0.3647 0.1656 -0.7920 -0.0000 -0.2317 3 F :s 0.0051 0.0008 0.0188 -0.2102 -0.9023 0.0000 0.3747 4 F :s -0.0018 0.0804 -2.5829 0.4959 9.9518 -0.0000 1.6987 5 F :pz -0.0052 0.2254 0.3179 -0.7927 0.2912 -0.0000 -0.8818 6 F :pz 0.0079 -0.0282 0.0104 -0.1548 -0.1463 0.0000 -0.4601 7 F :pz 0.0033 -0.0487 1.9079 0.8230 -3.5934 0.0000 -1.0411 8 F :dxx 0.0010 0.0018 -0.0051 -0.0182 -0.0664 -0.0018 0.0397 9 F :dyy 0.0010 0.0018 -0.0051 -0.0182 -0.0664 0.0018 0.0397 10 F :dzz 0.0009 -0.0025 0.0114 -0.0201 -0.0754 0.0000 0.0173 11 F :dxx 0.0020 0.0046 0.0374 -0.1066 -0.7214 0.3991 0.0457 12 F :dyy 0.0020 0.0046 0.0374 -0.1066 -0.7214 -0.3991 0.0457 13 F :dzz 0.0002 -0.0037 -0.0833 -0.3432 -0.5248 0.0000 1.2726 14 F :fxxz -0.0003 0.0005 0.0058 0.0112 0.0178 0.0033 -0.0196 15 F :fyyz -0.0003 0.0005 0.0058 0.0112 0.0178 -0.0033 -0.0196 16 F :fzzz -0.0001 0.0014 0.0201 0.0298 -0.0182 0.0000 -0.0951 Orbital 8 9 10 11 12 1 F :s -0.4552 0.0343 0.1224 0.0000 -0.0000 2 F :s -2.2634 0.1745 0.6353 0.0000 -0.0000 3 F :s 1.2987 -0.6536 0.0572 -0.0000 0.0000 4 F :s -6.2660 0.1751 1.6912 0.0000 -0.0000 5 F :pz 0.1204 -2.4541 0.7143 -0.0000 -0.0000 6 F :pz -0.2659 5.7071 -0.3187 0.0000 0.0000 7 F :pz 1.9377 0.8479 -1.2800 0.0000 0.0000 8 F :dxx 0.1432 -0.0383 0.1303 0.1594 -0.3836 9 F :dyy 0.1432 -0.0383 0.1303 -0.1594 0.3836 10 F :dzz 0.1331 -0.0658 -0.2663 0.0000 0.0000 11 F :dxx 1.2211 -0.3044 -0.2191 -0.0232 0.2566 12 F :dyy 1.2211 -0.3044 -0.2191 0.0232 -0.2566 13 F :dzz 0.8489 -1.2728 0.8005 -0.0000 0.0000 14 F :fxxz 0.0133 -0.0782 -0.1151 -0.3590 -0.1746 15 F :fyyz 0.0133 -0.0782 -0.1151 0.3590 0.1746 16 F :fzzz 0.0103 -0.3686 -0.4058 -0.0000 0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7694 -0.2125 -0.7380 -2.4960 -0.0000 -0.0246 0.2482 2 F :px 0.0047 -0.8681 0.9094 4.4527 0.0000 2.0237 -3.4051 3 F :px 0.0848 1.5420 -0.5203 0.1549 -0.0000 -0.5601 0.3084 4 F :dxz 0.0020 0.0140 -0.0148 0.0071 -0.0000 -0.6712 -0.5190 5 F :dxz 0.0023 -0.0376 1.1263 -0.5867 0.0000 0.5401 0.5389 6 F :fxxx 0.0006 0.0584 -0.0714 -0.2934 -0.1467 -0.3314 0.4892 7 F :fxyy 0.0006 0.0584 -0.0714 -0.2934 0.4400 -0.3314 0.4892 8 F :fxzz 0.0010 0.0617 -0.0852 -0.3307 -0.0000 -0.3708 0.5108 Orbital 8 1 F :px 0.8074 2 F :px -2.1572 3 F :px -0.2725 4 F :dxz -0.0766 5 F :dxz 1.0343 6 F :fxxx 0.3132 7 F :fxyy 0.3132 8 F :fxzz -0.5395 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7694 -0.2125 -0.7380 -2.4960 -0.0000 -0.0246 0.2482 2 F :py 0.0047 -0.8681 0.9094 4.4527 -0.0000 2.0237 -3.4051 3 F :py 0.0848 1.5420 -0.5203 0.1549 0.0000 -0.5601 0.3084 4 F :dyz 0.0020 0.0140 -0.0148 0.0071 -0.0000 -0.6712 -0.5190 5 F :dyz 0.0023 -0.0376 1.1263 -0.5867 0.0000 0.5401 0.5389 6 F :fxxy 0.0006 0.0584 -0.0714 -0.2934 0.4400 -0.3314 0.4892 7 F :fyyy 0.0006 0.0584 -0.0714 -0.2934 -0.1467 -0.3314 0.4892 8 F :fyzz 0.0010 0.0617 -0.0852 -0.3307 0.0000 -0.3708 0.5108 Orbital 8 1 F :py 0.8074 2 F :py -2.1572 3 F :py -0.2725 4 F :dyz -0.0766 5 F :dyz 1.0343 6 F :fxxy 0.3132 7 F :fyyy 0.3132 8 F :fyzz -0.5395 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0035 -0.3188 -0.7672 2 F :dxy 0.7982 0.0463 0.5131 3 F :fxyz 0.0065 0.7180 -0.3492 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 11:42:51 2019 Host name : nazare086.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 -26.3812 Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.3801 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 : -199.0186720154925410 Iter. 1: Coupled cluster CC2 energy : -199.0186432813351871 Iter. 2: Coupled cluster CC2 energy : -199.0210145592886590 Iter. 3: Coupled cluster CC2 energy : -199.0211795937916577 Iter. 4: Coupled cluster CC2 energy : -199.0211473575664058 Iter. 5: Coupled cluster CC2 energy : -199.0211493678208683 Iter. 6: Coupled cluster CC2 energy : -199.0211500906079891 Iter. 7: Coupled cluster CC2 energy : -199.0211501107369543 Iter. 8: Coupled cluster CC2 energy : -199.0211501006491233 Iter. 9: Coupled cluster CC2 energy : -199.0211501013722568 CC2 energy converged to within 0.10D-07 is -199.021150101372 Final 2-norm of the CC vector function: 1.17057232D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.5351673095 Total MP2 energy: -199.0186720155 Total CC2 energy: -199.0211501014 +--------------------------------------------+ ! 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. 55 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0370820940 28.2204393166 2 1.1155356901 30.3552702631 3 1.1859766785 32.2720670621 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.984068007392580 @@ 1 2 -197.905614411277838 @@ 1 3 -197.835173422896730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.2204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4966 % Double Excitation Contribution : 2.5034 % ||T1||/||T2|| : 6.2406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.691963 | | 7 7 | 1 1 | 62 | | -0.691963 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | -0.032814 | | 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | 0.032814 | | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.037310 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.037310 | | 6 5 2 1 | 1 2 1 2 | 29 16 | 6441 | -0.033920 | | 7 5 3 1 | 1 2 1 2 | 36 16 | 6665 | 0.033920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.197481 Printed all double excitations greater than 0.031644 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.3553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5997 % Double Excitation Contribution : 3.4003 % ||T1||/||T2|| : 5.3300 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 | | -0.276481 | | 6 6 | 1 1 | 55 | | 0.635079 | | 7 7 | 1 1 | 62 | | 0.635079 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.058557 | | 6 5 2 1 | 1 2 1 2 | 29 16 | 6441 | -0.038956 | | 7 5 3 1 | 1 2 1 2 | 36 16 | 6665 | -0.038956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.196570 Printed all double excitations greater than 0.036880 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.2721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0104 % Double Excitation Contribution : 2.9896 % ||T1||/||T2|| : 5.6964 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 | | 0.919821 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 55 14 | 1499 | -0.043548 | | 7 1 7 1 | 1 1 1 2 | 62 14 | 1905 | -0.043548 | | 1 5 5 1 | 1 2 1 2 | 43 16 | 6938 | -0.045931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9230 Printed all single excitations greater than 0.196988 Printed all double excitations greater than 0.034581 -------------------------- 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. 55 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9654319904 26.2707408180 2 1.0093050881 27.4645885373 3 1.1346964660 30.8766614990 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.055718111021889 @@ 1 2 -198.011845013275888 @@ 1 3 -197.886453635335357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.2707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3322 % Double Excitation Contribution (+/-): 0.3106 % / 0.3573 % ||T1||/||T2|| : 12.1957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.652695 | | 7 7 | 1 1 | 62 | | 0.652695 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.024043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9234 Printed all single excitations greater than 0.199331 Printed all double excitations greater than 0.016344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1394 % Double Excitation Contribution (+/-): 0.2671 % / 0.5936 % ||T1||/||T2|| : 10.7328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | -0.688325 | | 7 7 | 1 1 | 62 | | 0.688325 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.029506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199138 Printed all double excitations greater than 0.018554 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0030 % Double Excitation Contribution (+/-): 0.3323 % / 0.6647 % ||T1||/||T2|| : 9.9649 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 | | 0.956103 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.021831 | | 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.021831 | | 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | 0.028713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.199000 Printed all double excitations greater than 0.019970 ******************************************************************************* -------------------------- 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. 39 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5691940076 15.4885568304 2 0.8960976009 24.3840561069 3 1.1659528479 31.7271909147 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.451956093787942 @@ 2 2 -198.125052500503386 @@ 2 3 -197.855197253481549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4378 % Double Excitation Contribution : 2.5622 % ||T1||/||T2|| : 6.1668 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 | | 0.932991 | | 5 6 | 2 1 | 39 | | -0.305809 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.046558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.197421 Printed all double excitations greater than 0.032014 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8634 % Double Excitation Contribution : 3.1366 % ||T1||/||T2|| : 5.5571 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 | | 0.292601 | | 5 6 | 2 1 | 39 | | 0.929135 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.037202 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.053936 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.046612 | | 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.043908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.196838 Printed all double excitations greater than 0.035421 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.7272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6965 % Double Excitation Contribution : 4.3035 % ||T1||/||T2|| : 4.7156 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 | | 0.969529 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.053021 | | 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | -0.048955 | | 5 1 6 1 | 5 6 1 2 | 42 19 | 1014 | -0.042148 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.057253 | | 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.073542 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.047378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.195649 Printed all double excitations greater than 0.041490 ******************************************************************************* -------------------------- 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. 39 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5133166049 13.9680553561 2 0.8655635586 23.5531825518 3 1.1322280123 30.8094914567 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.507833496515303 @@ 2 2 -198.155586542749205 @@ 2 3 -197.888922089046190 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1716 % Double Excitation Contribution (+/-): 0.2596 % / 0.5688 % ||T1||/||T2|| : 10.9416 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 | | 0.915438 | | 5 6 | 2 1 | 39 | | -0.372528 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.022872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.199170 Printed all double excitations greater than 0.018203 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9403 % Double Excitation Contribution (+/-): 0.3334 % / 0.7263 % ||T1||/||T2|| : 9.6628 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 | | 0.357580 | | 5 6 | 2 1 | 39 | | 0.911693 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.023262 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.021097 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.023879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198938 Printed all double excitations greater than 0.020588 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5853 % Double Excitation Contribution (+/-): 0.4672 % / 0.9475 % ||T1||/||T2|| : 8.3479 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 | | 0.956861 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | 0.033209 | | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.026855 | | 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.035824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.198580 Printed all double excitations greater than 0.023788 ******************************************************************************* -------------------------- 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. 42 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5691940076 15.4885568304 2 0.8960976009 24.3840561069 3 1.1659528479 31.7271909147 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.451956093787942 @@ 3 2 -198.125052500503415 @@ 3 3 -197.855197253481549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4378 % Double Excitation Contribution : 2.5622 % ||T1||/||T2|| : 6.1668 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 | | 0.932991 | | 5 7 | 2 1 | 42 | | -0.305809 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.046558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.197421 Printed all double excitations greater than 0.032014 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8634 % Double Excitation Contribution : 3.1366 % ||T1||/||T2|| : 5.5571 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 | | 0.292601 | | 5 7 | 2 1 | 42 | | 0.929135 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.046612 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.053936 | | 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.037202 | | 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.043908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.196838 Printed all double excitations greater than 0.035421 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.7272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6965 % Double Excitation Contribution : 4.3035 % ||T1||/||T2|| : 4.7156 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 | | 0.969529 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.053021 | | 1 1 3 1 | 6 10 1 2 | 23 23 | 1211 | -0.042148 | | 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | -0.048955 | | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.047378 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.057253 | | 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.073542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.195649 Printed all double excitations greater than 0.041490 ******************************************************************************* -------------------------- 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. 42 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5133166049 13.9680553561 2 0.8655635586 23.5531825518 3 1.1322280123 30.8094914567 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.507833496515303 @@ 3 2 -198.155586542749205 @@ 3 3 -197.888922089046190 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1716 % Double Excitation Contribution (+/-): 0.2596 % / 0.5688 % ||T1||/||T2|| : 10.9416 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 | | 0.915438 | | 5 7 | 2 1 | 42 | | -0.372528 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.022872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.199170 Printed all double excitations greater than 0.018203 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9403 % Double Excitation Contribution (+/-): 0.3334 % / 0.7263 % ||T1||/||T2|| : 9.6628 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 | | 0.357580 | | 5 7 | 2 1 | 42 | | 0.911693 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.023879 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.023262 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.021097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198938 Printed all double excitations greater than 0.020588 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5853 % Double Excitation Contribution (+/-): 0.4672 % / 0.9475 % ||T1||/||T2|| : 8.3479 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 | | 0.956861 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | 0.033209 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.026855 | | 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.035824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.198580 Printed all double excitations greater than 0.023788 ******************************************************************************* -------------------------- 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. 31 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0333558808 28.1190438981 2 1.0370822759 28.2204442661 3 1.2708700254 34.5821325433 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.987794220570123 @@ 4 2 -197.984067825500887 @@ 4 3 -197.750280075927378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.1190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3281 % Double Excitation Contribution : 2.6719 % ||T1||/||T2|| : 6.0354 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 | | -0.689446 | | 7 6 | 1 1 | 24 | | 0.689448 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.033516 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.033516 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.033516 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.033516 | | 4 5 5 1 | 3 12 1 1 | 23 12 | 8778 | -0.033452 | | 3 5 6 1 | 2 11 1 2 | 25 25 | 9261 | 0.033451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.197310 Printed all double excitations greater than 0.032692 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.2204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1380 % Double Excitation Contribution : 2.8620 % ||T1||/||T2|| : 5.8258 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 | | 0.690685 | | 7 6 | 1 1 | 24 | | 0.690695 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.038994 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.035486 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.035485 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.038993 | | 4 5 5 1 | 3 12 1 1 | 23 12 | 8778 | -0.033858 | | 3 5 6 1 | 2 11 1 2 | 25 25 | 9261 | -0.033858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.197117 Printed all double excitations greater than 0.033835 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.5821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7232 % Double Excitation Contribution : 4.2768 % ||T1||/||T2|| : 4.7310 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 | | 0.687067 | | 3 2 | 1 1 | 7 | | 0.687044 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 6 2 1 1 | 12 44 | 9951 | -0.053703 | | 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.044626 | | 6 2 3 6 | 1 2 1 1 | 14 57 | 10434 | -0.053704 | | 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.044627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.195677 Printed all double excitations greater than 0.041361 ******************************************************************************* -------------------------- 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. 31 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0093047674 27.4645798097 2 1.0344217821 28.1480485470 3 1.2581190989 34.2351621812 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.011845334006267 @@ 4 2 -197.986728319304007 @@ 4 3 -197.763031002504107 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.4646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1394 % Double Excitation Contribution (+/-): 0.2671 % / 0.5936 % ||T1||/||T2|| : 10.7328 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 | | 0.688322 | | 7 6 | 1 1 | 24 | | 0.688328 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.005404 | | 8 2 6 1 | 2 1 1 2 | 39 8 | (+) 417 | -0.004696 | | 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005133 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.006909 | | 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | 0.004948 | | 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.005404 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.006909 | | 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | 0.004948 | | 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005133 | | 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.004465 | | 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | -0.004405 | | 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.005475 | | 3 5 1 6 | 1 5 2 1 | 8 42 | (+) 2222 | -0.004696 | | 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.005475 | | 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.004465 | | 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | -0.004405 | | 8 5 6 6 | 1 7 1 1 | 38 44 | (+) 2360 | 0.003928 | | 8 5 6 6 | 3 7 1 1 | 40 44 | (+) 2362 | 0.004324 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.007069 | | 2 1 3 1 | 1 4 1 2 | 14 17 | (+) 3522 | 0.004318 | | 2 1 3 1 | 1 13 1 2 | 14 26 | (+) 3855 | 0.006041 | | 7 1 6 1 | 3 13 1 1 | 26 13 | (+) 3386 | 0.006041 | | 4 2 1 2 | 2 4 1 1 | 2 30 | (+) 3991 | 0.004318 | | 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.007068 | | 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.008329 | | 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.004355 | | 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.011965 | | 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.012043 | | 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.005105 | | 2 5 3 5 | 1 4 1 1 | 14 44 | (+) 4521 | -0.004126 | | 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.008507 | | 2 5 3 5 | 2 4 1 1 | 15 44 | (+) 4522 | -0.003920 | | 2 5 3 5 | 3 4 1 1 | 16 44 | (+) 4523 | -0.003857 | | 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | 0.004816 | | 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.005564 | | 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.008131 | | 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | 0.007518 | | 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | -0.009361 | | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.015618 | | 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.013288 | | 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.013889 | | 6 5 7 5 | 6 4 1 1 | 36 44 | (+) 4543 | -0.004221 | | 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.005006 | | 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.004355 | | 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.013288 | | 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.008329 | | 3 6 2 6 | 3 3 1 1 | 9 57 | (+) 4997 | -0.004126 | | 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.008507 | | 3 6 2 6 | 4 3 1 1 | 10 57 | (+) 4998 | -0.003920 | | 3 6 2 6 | 5 3 1 1 | 11 57 | (+) 4999 | -0.003857 | | 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | 0.004816 | | 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | 0.005006 | | 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.005563 | | 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.008130 | | 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | 0.007518 | | 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | -0.009361 | | 2 6 3 6 | 4 5 1 1 | 17 59 | (+) 5079 | 0.004220 | | 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.013889 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.015617 | | 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.011965 | | 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.012043 | | 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.005105 | | 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.006428 | | 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.006428 | | 7 5 2 1 | 2 12 1 1 | 8 12 | (+) 8763 | -0.004882 | | 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.007448 | | 7 5 2 1 | 3 12 1 1 | 9 12 | (+) 8764 | 0.004163 | | 7 5 2 1 | 3 12 1 1 | 9 12 | (-) 8764 | -0.006024 | | 7 5 2 1 | 4 12 1 1 | 10 12 | (-) 8765 | 0.004403 | | 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.007317 | | 7 5 2 1 | 4 11 1 2 | 10 25 | (+) 9246 | -0.004882 | | 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.007447 | | 7 5 2 1 | 5 11 1 2 | 11 25 | (+) 9247 | 0.004163 | | 7 5 2 1 | 5 11 1 2 | 11 25 | (-) 9247 | -0.006023 | | 7 5 2 1 | 6 11 1 2 | 12 25 | (-) 9248 | 0.004403 | | 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.008078 | | 6 5 3 1 | 4 13 1 1 | 17 13 | (-) 8809 | -0.003747 | | 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.007317 | | 6 5 3 1 | 6 12 1 2 | 19 26 | (-) 9292 | -0.003747 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.007849 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.006874 | | 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.015461 | | 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.016115 | | 3 5 6 1 | 3 12 1 1 | 26 12 | (-) 8781 | 0.004078 | | 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.011293 | | 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.008651 | | 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004785 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.007849 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.006874 | | 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.015461 | | 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.016115 | | 3 5 6 1 | 5 11 1 2 | 28 25 | (-) 9264 | 0.004078 | | 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.009261 | | 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.007266 | | 3 5 6 1 | 7 12 1 2 | 30 26 | (-) 9303 | 0.004254 | | 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.008078 | | 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.009261 | | 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.007266 | | 2 5 7 1 | 5 13 1 1 | 35 13 | (-) 8827 | 0.004254 | | 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.011293 | | 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.008650 | | 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004785 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.004909 | | 7 1 2 5 | 6 2 1 1 | 12 44 | (-) 9951 | -0.004009 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.004908 | | 6 2 3 6 | 1 2 1 1 | 14 57 | (-) 10434 | -0.004009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.199137 Printed all double excitations greater than 0.003711 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.1480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0198 % Double Excitation Contribution (+/-): 0.2965 % / 0.6837 % ||T1||/||T2|| : 10.0510 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 | | 0.695684 | | 7 6 | 1 1 | 24 | | -0.695679 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.005509 | | 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.004252 | | 8 2 6 1 | 2 1 1 2 | 39 8 | (+) 417 | 0.006138 | | 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005078 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.007219 | | 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | 0.005078 | | 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | 0.005509 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | -0.007219 | | 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | -0.005078 | | 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | 0.005078 | | 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1651 | -0.004540 | | 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | -0.004582 | | 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | 0.004493 | | 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | 0.004493 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.004252 | | 3 5 1 6 | 1 5 2 1 | 8 42 | (+) 2222 | -0.006138 | | 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.004493 | | 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.004582 | | 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | -0.004493 | | 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | 0.005605 | | 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | 0.005605 | | 8 5 6 6 | 3 5 1 1 | 40 42 | (-) 2254 | 0.004829 | | 8 5 6 6 | 1 6 1 1 | 38 43 | (+) 2306 | 0.004023 | | 8 5 6 6 | 2 6 1 1 | 39 43 | (-) 2307 | 0.004829 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | 0.007523 | | 2 1 3 1 | 1 4 1 2 | 14 17 | (+) 3522 | -0.004723 | | 2 1 3 1 | 1 13 1 2 | 14 26 | (+) 3855 | 0.007590 | | 7 1 6 1 | 3 13 1 1 | 26 13 | (+) 3386 | -0.007590 | | 4 2 1 2 | 2 4 1 1 | 2 30 | (+) 3991 | 0.004723 | | 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.007523 | | 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | 0.008761 | | 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | -0.004443 | | 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | 0.012750 | | 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | -0.012507 | | 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | 0.005268 | | 2 5 3 5 | 1 4 1 1 | 14 44 | (+) 4521 | 0.004216 | | 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | -0.008702 | | 2 5 3 5 | 2 4 1 1 | 15 44 | (+) 4522 | 0.004015 | | 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | -0.004913 | | 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | 0.005706 | | 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | -0.008336 | | 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | -0.007705 | | 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | 0.009590 | | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.018687 | | 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | -0.014017 | | 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | -0.015154 | | 6 5 7 5 | 6 4 1 1 | 36 44 | (+) 4543 | 0.004611 | | 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | 0.005563 | | 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.004443 | | 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.014017 | | 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.008761 | | 3 6 2 6 | 3 3 1 1 | 9 57 | (+) 4997 | -0.004216 | | 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.008702 | | 3 6 2 6 | 4 3 1 1 | 10 57 | (+) 4998 | -0.004016 | | 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | 0.004913 | | 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | 0.005563 | | 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.005706 | | 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.008335 | | 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | 0.007705 | | 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | -0.009591 | | 2 6 3 6 | 4 5 1 1 | 17 59 | (+) 5079 | 0.004611 | | 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.015154 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.018686 | | 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.012750 | | 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.012507 | | 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.005268 | | 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | -0.006706 | | 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.006706 | | 7 5 2 1 | 2 12 1 1 | 8 12 | (+) 8763 | 0.005117 | | 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | -0.007769 | | 7 5 2 1 | 3 12 1 1 | 9 12 | (+) 8764 | -0.004374 | | 7 5 2 1 | 3 12 1 1 | 9 12 | (-) 8764 | 0.006301 | | 7 5 2 1 | 4 12 1 1 | 10 12 | (-) 8765 | -0.004574 | | 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | -0.007614 | | 7 5 2 1 | 4 11 1 2 | 10 25 | (+) 9246 | -0.005117 | | 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.007769 | | 7 5 2 1 | 5 11 1 2 | 11 25 | (+) 9247 | 0.004374 | | 7 5 2 1 | 5 11 1 2 | 11 25 | (-) 9247 | -0.006301 | | 7 5 2 1 | 6 11 1 2 | 12 25 | (-) 9248 | 0.004574 | | 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.010081 | | 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.007614 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | -0.008335 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | 0.007377 | | 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | 0.016252 | | 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | -0.016902 | | 3 5 6 1 | 3 12 1 1 | 26 12 | (-) 8781 | -0.004217 | | 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | -0.012112 | | 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | 0.009091 | | 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | -0.004973 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.008335 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.007377 | | 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.016252 | | 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.016902 | | 3 5 6 1 | 5 11 1 2 | 28 25 | (-) 9264 | 0.004217 | | 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.009842 | | 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.007478 | | 3 5 6 1 | 7 12 1 2 | 30 26 | (-) 9303 | 0.004051 | | 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | -0.010081 | | 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | -0.009841 | | 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | 0.007478 | | 2 5 7 1 | 5 13 1 1 | 35 13 | (-) 8827 | -0.004051 | | 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.012113 | | 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.009091 | | 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004973 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.005720 | | 7 1 2 5 | 6 2 1 1 | 12 44 | (-) 9951 | 0.005524 | | 4 1 5 5 | 3 3 1 1 | 23 45 | (-) 9999 | -0.004736 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.005720 | | 6 2 3 6 | 1 2 1 1 | 14 57 | (-) 10434 | -0.005524 | | 6 2 3 6 | 5 3 1 1 | 18 58 | (-) 10475 | 0.004736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199017 Printed all double excitations greater than 0.003960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.2352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4372 % Double Excitation Contribution (+/-): 0.5189 % / 1.0438 % ||T1||/||T2|| : 7.9366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.688320 | | 3 2 | 1 1 | 7 | | 0.688474 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 2 1 1 2 | 39 8 | (+) 417 | 0.026058 | | 3 5 1 6 | 1 5 2 1 | 8 42 | (+) 2222 | 0.026050 | | 7 1 2 5 | 6 2 1 1 | 12 44 | (-) 9951 | 0.027455 | | 6 2 3 6 | 1 2 1 1 | 14 57 | (-) 10434 | 0.027448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198431 Printed all double excitations greater than 0.025002 ******************************************************************************* -------------------------- 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. 63 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8495968723 23.1187069164 2 0.8849577852 24.0809263027 3 1.0221179175 27.8132433608 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.171553229047390 @@ 5 2 -198.136192316172128 @@ 5 3 -197.999032183879223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2124 % Double Excitation Contribution : 2.7876 % ||T1||/||T2|| : 5.9053 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 | | -0.695568 | | 3 7 | 1 1 | 63 | | 0.695568 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 2 | 12 16 | 1047 | 0.034899 | | 5 1 1 1 | 5 3 2 2 | 19 16 | 1054 | -0.034899 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.054134 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.054134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.197193 Printed all double excitations greater than 0.033392 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8736 % Double Excitation Contribution : 3.1264 % ||T1||/||T2|| : 5.5665 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 | | 0.659256 | | 3 7 | 1 1 | 63 | | 0.659256 | | 5 1 | 1 2 | 15 | | 0.247293 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 2 | 12 16 | 1047 | -0.039438 | | 5 1 1 1 | 5 3 2 2 | 19 16 | 1054 | -0.039438 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.052962 | | 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.042681 | | 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.042681 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.052962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.196849 Printed all double excitations greater than 0.035363 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9497 % Double Excitation Contribution : 3.0503 % ||T1||/||T2|| : 5.6377 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 | | 0.929608 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.041807 | | 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.070254 | | 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.037393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9339 Printed all single excitations greater than 0.196926 Printed all double excitations greater than 0.034930 ******************************************************************************* -------------------------- 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. 63 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7969649253 21.6865187842 2 0.8291930867 22.5634916654 3 0.9144847740 24.8843965406 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.224185176073121 @@ 5 2 -198.191957014709459 @@ 5 3 -198.106665327329921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1997 % Double Excitation Contribution (+/-): 0.3097 % / 0.4906 % ||T1||/||T2|| : 11.1333 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 | | 0.693269 | | 3 7 | 1 1 | 63 | | 0.693269 | +-----------------------------------------------------------------------------+ | 6 7 2 7 | 6 1 1 1 | 34 62 | (+) 4243 | -0.018335 | | 6 7 3 6 | 1 1 1 1 | 14 24 | (+) 11389 | 0.018335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.199198 Printed all double excitations greater than 0.017892 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0770 % Double Excitation Contribution (+/-): 0.2982 % / 0.6248 % ||T1||/||T2|| : 10.3607 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 | | 0.700497 | | 3 7 | 1 1 | 63 | | -0.700497 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | 0.021578 | | 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | -0.021578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.199075 Printed all double excitations greater than 0.019214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2668 % Double Excitation Contribution (+/-): 0.2400 % / 0.4932 % ||T1||/||T2|| : 11.6357 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 | | 0.906664 | | 5 1 | 2 2 | 16 | | -0.393423 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.017256 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.017160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.199265 Printed all double excitations greater than 0.017125 ******************************************************************************* -------------------------- 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. 39 Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7358342870 20.0230694985 2 0.9173827515 24.9632545195 3 0.9866868942 26.8491161735 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.285315814369000 @@ 6 2 -198.103767349839814 @@ 6 3 -198.034463207153721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9626 % Double Excitation Contribution : 3.0374 % ||T1||/||T2|| : 5.6500 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 | | 0.975423 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.048743 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.045619 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.043258 | | 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.037573 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.052254 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.042516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.196939 Printed all double excitations greater than 0.034857 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7886 % Double Excitation Contribution : 3.2114 % ||T1||/||T2|| : 5.4899 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 | | 0.943954 | | 5 2 | 1 1 | 15 | | -0.250601 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.046110 | | 5 5 1 6 | 5 7 2 1 | 19 44 | 2986 | -0.036791 | | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.054455 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.045555 | | 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.040916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.196762 Printed all double excitations greater than 0.035840 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4182 % Double Excitation Contribution : 3.5818 % ||T1||/||T2|| : 5.1884 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 | | 0.231195 | | 5 2 | 1 1 | 15 | | 0.889115 | | 5 2 | 2 1 | 16 | | -0.330282 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.068677 | | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.039035 | | 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.040393 | | 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.041482 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.049076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.196386 Printed all double excitations greater than 0.037851 ******************************************************************************* -------------------------- 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. 39 Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7169459295 19.5090911462 2 0.9039924695 24.5988864110 3 0.9412834826 25.6136264958 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.304204171842883 @@ 6 2 -198.117157631852109 @@ 6 3 -198.079866618760917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9982 % Double Excitation Contribution (+/-): 0.3339 % / 0.6679 % ||T1||/||T2|| : 9.9409 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 | | 0.986733 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.024131 | | 6 1 1 1 | 1 7 2 2 | 8 20 | (+) 4760 | 0.023223 | | 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.021248 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.023719 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.021270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198996 Printed all double excitations greater than 0.020018 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9977 % Double Excitation Contribution (+/-): 0.2846 % / 0.7177 % ||T1||/||T2|| : 9.9383 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 | | 0.861619 | | 5 2 | 1 1 | 15 | | -0.479754 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 5 5 1 2 | 67 12 | (-) 826 | -0.021077 | | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.022933 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.020487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198995 Printed all double excitations greater than 0.020023 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8314 % Double Excitation Contribution (+/-): 0.3843 % / 0.7843 % ||T1||/||T2|| : 9.1964 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 | | 0.472909 | | 5 2 | 1 1 | 15 | | 0.771800 | | 5 2 | 2 1 | 16 | | -0.387998 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.030994 | | 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | 0.028217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198828 Printed all double excitations greater than 0.021620 ******************************************************************************* -------------------------- 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. 42 Start vector guessed from diagonal ... selected element no. 43 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7358342870 20.0230694985 2 0.9173827515 24.9632545195 3 0.9866868942 26.8491161735 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.285315814369000 @@ 7 2 -198.103767349839814 @@ 7 3 -198.034463207153721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9626 % Double Excitation Contribution : 3.0374 % ||T1||/||T2|| : 5.6500 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 | | 0.975423 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.048743 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.045619 | | 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.037573 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.043258 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.042516 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.052254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.196939 Printed all double excitations greater than 0.034857 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7886 % Double Excitation Contribution : 3.2114 % ||T1||/||T2|| : 5.4899 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 | | 0.943954 | | 5 3 | 1 1 | 18 | | -0.250601 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.046110 | | 1 5 5 7 | 13 9 1 1 | 55 49 | 3367 | -0.036791 | | 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.040916 | | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.045555 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.054455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.196762 Printed all double excitations greater than 0.035840 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4182 % Double Excitation Contribution : 3.5818 % ||T1||/||T2|| : 5.1884 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 | | 0.231195 | | 5 3 | 1 1 | 18 | | 0.889115 | | 5 3 | 2 1 | 19 | | -0.330282 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.068677 | | 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.040393 | | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.039035 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.049076 | | 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.041482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.196386 Printed all double excitations greater than 0.037851 ******************************************************************************* -------------------------- 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. 42 Start vector guessed from diagonal ... selected element no. 43 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7169459295 19.5090911462 2 0.9039924695 24.5988864110 3 0.9412834826 25.6136264958 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.304204171842883 @@ 7 2 -198.117157631852109 @@ 7 3 -198.079866618760917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9982 % Double Excitation Contribution (+/-): 0.3339 % / 0.6679 % ||T1||/||T2|| : 9.9409 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 | | 0.986733 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.024131 | | 1 1 7 1 | 9 10 1 2 | 50 23 | (+) 6962 | 0.023223 | | 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.021248 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.021270 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.023719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198996 Printed all double excitations greater than 0.020018 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9977 % Double Excitation Contribution (+/-): 0.2846 % / 0.7177 % ||T1||/||T2|| : 9.9383 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 | | 0.861619 | | 5 3 | 1 1 | 18 | | -0.479754 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 6 1 2 | 1 13 | (-) 829 | -0.021077 | | 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.020487 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.022933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198995 Printed all double excitations greater than 0.020023 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8314 % Double Excitation Contribution (+/-): 0.3843 % / 0.7843 % ||T1||/||T2|| : 9.1964 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 | | 0.472909 | | 5 3 | 1 1 | 18 | | 0.771800 | | 5 3 | 2 1 | 19 | | -0.387998 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.030994 | | 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | 0.028217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198828 Printed all double excitations greater than 0.021620 ******************************************************************************* -------------------------- 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. 31 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8495967010 23.1187022541 2 0.8509640716 23.1559103019 3 1.4582683393 39.6815000620 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.171553400385932 @@ 8 2 -198.170186029745963 @@ 8 3 -197.562881762070958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2124 % Double Excitation Contribution : 2.7876 % ||T1||/||T2|| : 5.9054 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 | | 0.695601 | | 3 6 | 1 1 | 24 | | 0.695536 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 3 1 1 | 10 9 | 562 | -0.034899 | | 5 3 1 2 | 3 3 2 1 | 17 9 | 569 | -0.034902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.197193 Printed all double excitations greater than 0.033392 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3116 % Double Excitation Contribution : 2.6884 % ||T1||/||T2|| : 6.0164 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 | | 0.695706 | | 3 6 | 1 1 | 24 | | -0.695605 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 3 1 1 | 10 9 | 562 | 0.034832 | | 5 3 1 2 | 3 3 2 1 | 17 9 | 569 | -0.034837 | | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.032962 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.032967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.197293 Printed all double excitations greater than 0.032793 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.6815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6829 % Double Excitation Contribution : 4.3171 % ||T1||/||T2|| : 4.7078 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 | | 0.690479 | | 7 2 | 1 1 | 7 | | 0.690528 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 3 2 1 | 27 9 | 579 | -0.052965 | | 6 3 2 2 | 6 3 1 1 | 34 9 | 586 | -0.052962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195635 Printed all double excitations greater than 0.041555 ******************************************************************************* -------------------------- 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. 31 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8291938913 22.5635135602 2 0.8522700169 23.1914468798 3 1.4452135647 39.3262615736 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.191956210092115 @@ 8 2 -198.168880084497118 @@ 8 3 -197.575936536706052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0770 % Double Excitation Contribution (+/-): 0.2982 % / 0.6248 % ||T1||/||T2|| : 10.3608 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 | | 0.700495 | | 3 6 | 1 1 | 24 | | 0.700500 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.007916 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.007916 | | 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | -0.004658 | | 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | -0.004658 | | 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.006444 | | 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | 0.006444 | | 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.017220 | | 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.017220 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.006332 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.005955 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.006333 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.005956 | | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.007644 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.007644 | | 1 3 5 2 | 10 4 1 1 | 52 10 | (-) 673 | -0.004273 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.004576 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.005294 | | 2 3 6 2 | 4 4 1 1 | 59 10 | (-) 680 | -0.004273 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.004577 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.005294 | | 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.009231 | | 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.007546 | | 2 2 6 3 | 5 6 1 1 | 60 19 | (+) 1302 | -0.006058 | | 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.007546 | | 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.009232 | | 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007715 | | 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007716 | | 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.010484 | | 1 7 5 6 | 11 2 1 1 | 53 25 | (-) 1709 | 0.003938 | | 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.008398 | | 2 7 6 6 | 5 2 1 1 | 60 25 | (-) 1716 | 0.003938 | | 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.014667 | | 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.005009 | | 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.009169 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.007513 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.007845 | | 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.008398 | | 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.004537 | | 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.004537 | | 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.010484 | | 6 6 2 7 | 1 5 1 1 | 29 35 | (+) 2375 | -0.003937 | | 6 6 2 7 | 1 5 1 1 | 29 35 | (-) 2375 | -0.004554 | | 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005081 | | 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005081 | | 1 6 5 7 | 11 1 1 1 | 53 31 | (+) 2123 | -0.003937 | | 1 6 5 7 | 11 1 1 1 | 53 31 | (-) 2123 | -0.004554 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.007513 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.007845 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007687 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.009169 | | 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.005255 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.008589 | | 6 4 1 2 | 1 2 1 1 | 1 16 | (+) 3364 | -0.004511 | | 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.016582 | | 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.005481 | | 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005153 | | 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.007356 | | 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005087 | | 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.005424 | | 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.005002 | | 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005380 | | 1 7 6 5 | 5 2 1 1 | 43 32 | (+) 4270 | 0.003898 | | 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | 0.004609 | | 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.004849 | | 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.004237 | | 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.004949 | | 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | 0.007275 | | 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | -0.004784 | | 5 5 2 7 | 4 1 1 1 | 18 41 | (+) 4731 | 0.003951 | | 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.005255 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.008589 | | 7 1 1 2 | 1 5 1 1 | 1 19 | (+) 6442 | -0.004511 | | 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.016582 | | 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.005481 | | 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.007356 | | 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005087 | | 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005154 | | 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.005002 | | 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.005380 | | 4 6 6 5 | 2 2 1 1 | 40 32 | (+) 7183 | 0.003898 | | 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.004609 | | 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.005424 | | 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.004237 | | 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.004949 | | 8 5 2 6 | 1 7 1 1 | 15 44 | (+) 7806 | -0.003951 | | 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.004849 | | 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | 0.004784 | | 4 1 5 1 | 3 12 1 2 | 23 25 | (+) 9296 | 0.006058 | | 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007687 | | 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.004695 | | 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.011802 | | 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.006645 | | 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | 0.004689 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.004880 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.008360 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006983 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007518 | | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.016080 | | 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.012472 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.014667 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.014125 | | 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.005009 | | 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.006093 | | 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.004695 | | 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.012472 | | 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.006645 | | 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.004689 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.004880 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.008360 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | 0.006983 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | -0.007518 | | 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.006093 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.014125 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.016080 | | 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.011802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199075 Printed all double excitations greater than 0.003843 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9976 % Double Excitation Contribution (+/-): 0.3216 % / 0.6807 % ||T1||/||T2|| : 9.9380 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 | | 0.701687 | | 3 6 | 1 1 | 24 | | -0.701686 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.008057 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.008057 | | 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | 0.004730 | | 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | -0.004730 | | 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | -0.006563 | | 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | 0.006563 | | 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | 0.017582 | | 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.017581 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | -0.006821 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | -0.006469 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.006821 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.006469 | | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | -0.007872 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.007872 | | 1 3 5 2 | 10 4 1 1 | 52 10 | (-) 673 | 0.004332 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.004847 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.005574 | | 2 3 6 2 | 4 4 1 1 | 59 10 | (-) 680 | -0.004332 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.004847 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.005574 | | 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | 0.009489 | | 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.007728 | | 2 2 6 3 | 5 6 1 1 | 60 19 | (+) 1302 | 0.006355 | | 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | 0.007728 | | 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.009489 | | 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | 0.007854 | | 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007854 | | 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | 0.012632 | | 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.009841 | | 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.015546 | | 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.005673 | | 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | -0.009365 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.008050 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.008111 | | 5 6 1 7 | 12 1 2 1 | 26 31 | (-) 2096 | 0.004005 | | 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | 0.009841 | | 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | 0.004996 | | 5 6 1 7 | 2 5 2 1 | 16 35 | (-) 2362 | -0.004006 | | 6 6 2 7 | 5 1 1 1 | 33 31 | (+) 2103 | -0.004491 | | 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.004996 | | 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.012632 | | 6 6 2 7 | 1 5 1 1 | 29 35 | (+) 2375 | 0.004604 | | 6 6 2 7 | 1 5 1 1 | 29 35 | (-) 2375 | 0.004146 | | 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005185 | | 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | 0.005185 | | 1 6 5 7 | 11 1 1 1 | 53 31 | (+) 2123 | -0.004604 | | 1 6 5 7 | 11 1 1 1 | 53 31 | (-) 2123 | -0.004146 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | -0.008050 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | -0.008111 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007859 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.009365 | | 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | -0.005352 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | 0.008805 | | 6 4 1 2 | 1 2 1 1 | 1 16 | (+) 3364 | 0.004595 | | 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | -0.016944 | | 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.005547 | | 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005152 | | 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.007494 | | 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005152 | | 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.004658 | | 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.005080 | | 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005455 | | 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | 0.004658 | | 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | -0.004901 | | 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | -0.004411 | | 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | -0.004901 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.004789 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | 0.006606 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | -0.005181 | | 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.005352 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.008805 | | 7 1 1 2 | 1 5 1 1 | 1 19 | (+) 6442 | -0.004595 | | 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.016944 | | 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | 0.005547 | | 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | -0.007494 | | 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | -0.005152 | | 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | 0.005152 | | 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | -0.005080 | | 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | -0.005455 | | 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | 0.004658 | | 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | 0.004658 | | 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.004411 | | 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.004901 | | 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.004901 | | 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.005181 | | 4 1 5 1 | 3 12 1 2 | 23 25 | (+) 9296 | 0.006355 | | 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | 0.007859 | | 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | -0.004744 | | 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | -0.011985 | | 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | -0.006731 | | 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.004738 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | 0.004959 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | -0.008486 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | -0.007082 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | 0.007626 | | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.016511 | | 3 5 6 5 | 6 6 1 1 | 29 46 | (+) 10079 | -0.004491 | | 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | -0.014776 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | 0.015547 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.014661 | | 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | 0.005673 | | 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | -0.006168 | | 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.004743 | | 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.014777 | | 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.006731 | | 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.004738 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.004959 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.008487 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | 0.007082 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | -0.007626 | | 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.006168 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.014661 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.016511 | | 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.011985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.198995 Printed all double excitations greater than 0.004005 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.3263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4407 % Double Excitation Contribution (+/-): 0.5088 % / 1.0504 % ||T1||/||T2|| : 7.9456 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 | | 0.699191 | | 7 2 | 1 1 | 7 | | 0.699143 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | -0.025304 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | -0.026801 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | -0.025305 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | -0.026802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198435 Printed all double excitations greater than 0.024974 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 : -199.0211501013722568 Iter. 1: Coupled cluster CCSD energy : -199.0202612322964058 Iter. 2: Coupled cluster CCSD energy : -199.0251476203640948 Iter. 3: Coupled cluster CCSD energy : -199.0253791035721633 Iter. 4: Coupled cluster CCSD energy : -199.0254051880563964 Iter. 5: Coupled cluster CCSD energy : -199.0254162416052282 Iter. 6: Coupled cluster CCSD energy : -199.0254140865241936 Iter. 7: Coupled cluster CCSD energy : -199.0254136735524924 Iter. 8: Coupled cluster CCSD energy : -199.0254135637997308 Iter. 9: Coupled cluster CCSD energy : -199.0254135419735064 Iter. 10: Coupled cluster CCSD energy : -199.0254135390951831 CCSD energy converged to within 0.10D-07 is -199.025413539095 Final 2-norm of the CC vector function: 1.65390022D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.5351673095 Total RSTAR energy: -199.0211501014 Total CCSD energy: -199.0254135391 +--------------------------------------------+ ! 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 1.0373071197 28.2265625784 2 1.1198834196 30.4735780021 3 1.1879939917 32.3269609462 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.988106419376891 @@ 1 2 -197.905530119457922 @@ 1 3 -197.837419547434052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.2266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0231 % Double Excitation Contribution : 2.9769 % ||T1||/||T2|| : 5.7089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.687601 | | 7 7 | 1 1 | 62 | | -0.687601 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | -0.037719 | | 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | 0.037719 | | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.041752 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.041752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.197001 Printed all double excitations greater than 0.034507 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.4736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7981 % Double Excitation Contribution : 4.2019 % ||T1||/||T2|| : 4.7748 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 | | -0.328586 | | 6 6 | 1 1 | 55 | | 0.618843 | | 7 7 | 1 1 | 62 | | 0.618843 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.053404 | | 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.048606 | | 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.048606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.195753 Printed all double excitations greater than 0.040997 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.3270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7315 % Double Excitation Contribution : 3.2685 % ||T1||/||T2|| : 5.4401 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 | | 0.899109 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 55 14 | 1499 | -0.041344 | | 7 1 7 1 | 1 1 1 2 | 62 14 | 1905 | -0.041344 | | 1 5 5 1 | 1 2 1 2 | 43 16 | 6938 | -0.049976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9024 Printed all single excitations greater than 0.196704 Printed all double excitations greater than 0.036158 -------------------------- 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 0.9651875995 26.2640906060 2 1.0104300803 27.4952011333 3 1.1348043393 30.8795968798 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.060225939547621 @@ 1 2 -198.014983458761520 @@ 1 3 -197.890609199797126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.2641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3518 % Double Excitation Contribution (+/-): 0.2987 % / 0.3495 % ||T1||/||T2|| : 12.3804 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 | | 0.205561 | | 3 3 | 1 1 | 34 | | 0.205561 | | 6 6 | 1 1 | 55 | | 0.647888 | | 7 7 | 1 1 | 62 | | 0.647888 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.023793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.199351 Printed all double excitations greater than 0.016102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1615 % Double Excitation Contribution (+/-): 0.2092 % / 0.6293 % ||T1||/||T2|| : 10.8746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | -0.684720 | | 7 7 | 1 1 | 62 | | 0.684720 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.030864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.199160 Printed all double excitations greater than 0.018314 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0014 % Double Excitation Contribution (+/-): 0.2648 % / 0.7338 % ||T1||/||T2|| : 9.9571 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 | | 0.954616 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.021556 | | 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.021556 | | 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | 0.030425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.198999 Printed all double excitations greater than 0.019986 ******************************************************************************* -------------------------- 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 0.5711348504 15.5413698499 2 0.8976188760 24.4254521079 3 1.1686333319 31.8001305957 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.454278688697570 @@ 2 2 -198.127794663132192 @@ 2 3 -197.856780207166736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2030 % Double Excitation Contribution : 2.7970 % ||T1||/||T2|| : 5.8951 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 | | 0.927817 | | 5 6 | 2 1 | 39 | | -0.316320 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.036994 | | 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.046966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197183 Printed all double excitations greater than 0.033449 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4238 % Double Excitation Contribution : 3.5762 % ||T1||/||T2|| : 5.1926 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 | | 0.305207 | | 5 6 | 2 1 | 39 | | 0.921304 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.041655 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.062661 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.048328 | | 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.047420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.196391 Printed all double excitations greater than 0.037822 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.8001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1715 % Double Excitation Contribution : 4.8285 % ||T1||/||T2|| : 4.4396 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 | | 0.964463 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.053172 | | 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | -0.052544 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.058547 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.050964 | | 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.083270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.195112 Printed all double excitations greater than 0.043948 ******************************************************************************* -------------------------- 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 0.5132741107 13.9668990311 2 0.8661902505 23.5702357060 3 1.1332825802 30.8381877084 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.512139428402151 @@ 2 2 -198.159223288568114 @@ 2 3 -197.892130958889197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1358 % Double Excitation Contribution (+/-): 0.2155 % / 0.6487 % ||T1||/||T2|| : 10.7106 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 | | 0.909614 | | 5 6 | 2 1 | 39 | | -0.384862 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.019042 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.023630 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.020345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199134 Printed all double excitations greater than 0.018592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8883 % Double Excitation Contribution (+/-): 0.2727 % / 0.8389 % ||T1||/||T2|| : 9.4316 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 | | 0.372624 | | 5 6 | 2 1 | 39 | | 0.902912 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | 0.021165 | | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.022059 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.025858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198885 Printed all double excitations greater than 0.021087 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4940 % Double Excitation Contribution (+/-): 0.3988 % / 1.1071 % ||T1||/||T2|| : 8.0872 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 | | 0.950196 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 5 6 1 2 | 35 19 | (-) 1007 | 0.025466 | | 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | 0.030936 | | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.032912 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.024998 | | 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.041490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.198488 Printed all double excitations greater than 0.024544 ******************************************************************************* -------------------------- 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 0.5711348504 15.5413698499 2 0.8976188760 24.4254521079 3 1.1686333319 31.8001305957 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.454278688697599 @@ 3 2 -198.127794663132192 @@ 3 3 -197.856780207166736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2030 % Double Excitation Contribution : 2.7970 % ||T1||/||T2|| : 5.8951 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 | | 0.927817 | | 5 7 | 2 1 | 42 | | -0.316320 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.036994 | | 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.046966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197183 Printed all double excitations greater than 0.033449 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4238 % Double Excitation Contribution : 3.5762 % ||T1||/||T2|| : 5.1926 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 | | 0.305207 | | 5 7 | 2 1 | 42 | | 0.921304 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.041655 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.048328 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.062661 | | 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.047420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.196391 Printed all double excitations greater than 0.037822 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.8001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1715 % Double Excitation Contribution : 4.8285 % ||T1||/||T2|| : 4.4396 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 | | 0.964463 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.053172 | | 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | -0.052544 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.058547 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.050964 | | 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.083270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.195112 Printed all double excitations greater than 0.043948 ******************************************************************************* -------------------------- 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 0.5132741107 13.9668990311 2 0.8661902505 23.5702357060 3 1.1332825802 30.8381877084 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.512139428402151 @@ 3 2 -198.159223288568114 @@ 3 3 -197.892130958889197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1358 % Double Excitation Contribution (+/-): 0.2155 % / 0.6487 % ||T1||/||T2|| : 10.7106 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 | | 0.909614 | | 5 7 | 2 1 | 42 | | -0.384862 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.019042 | | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.023630 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.020345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199134 Printed all double excitations greater than 0.018592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8883 % Double Excitation Contribution (+/-): 0.2727 % / 0.8389 % ||T1||/||T2|| : 9.4316 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 | | 0.372624 | | 5 7 | 2 1 | 42 | | 0.902912 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.025858 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.022059 | | 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | 0.021165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198885 Printed all double excitations greater than 0.021087 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4940 % Double Excitation Contribution (+/-): 0.3988 % / 1.1071 % ||T1||/||T2|| : 8.0872 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 | | 0.950196 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 10 1 2 | 30 23 | (-) 1218 | 0.025466 | | 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | 0.030936 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.032912 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.024998 | | 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.041490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.198488 Printed all double excitations greater than 0.024544 ******************************************************************************* -------------------------- 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 1.0349566644 28.1626034359 2 1.0373072490 28.2265660965 3 1.2729427199 34.6385334273 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.990456874686060 @@ 4 2 -197.988106290087671 @@ 4 3 -197.752470819236976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.1626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1362 % Double Excitation Contribution : 2.8638 % ||T1||/||T2|| : 5.8240 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 | | -0.685717 | | 7 6 | 1 1 | 24 | | 0.685717 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.036714 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.036714 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.036714 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.036714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.197115 Printed all double excitations greater than 0.033845 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.2266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5506 % Double Excitation Contribution : 3.4494 % ||T1||/||T2|| : 5.2906 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 | | 0.685923 | | 7 6 | 1 1 | 24 | | 0.685923 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.043941 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.039356 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.039356 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.043941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.196520 Printed all double excitations greater than 0.037145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.6385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2246 % Double Excitation Contribution : 5.7754 % ||T1||/||T2|| : 4.0391 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 | | 0.679631 | | 3 2 | 1 1 | 7 | | 0.679625 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.066510 | | 7 1 2 5 | 6 2 1 1 | 12 44 | 9951 | -0.058831 | | 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.051657 | | 6 2 3 6 | 1 2 1 1 | 14 57 | 10434 | -0.058832 | | 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.051658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.194139 Printed all double excitations greater than 0.048064 ******************************************************************************* -------------------------- 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 1.0104284893 27.4951578392 2 1.0343794053 28.1468954162 3 1.2627889572 34.3622354896 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.014985049788237 @@ 4 2 -197.991034133804561 @@ 4 3 -197.762624581926815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.4952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1615 % Double Excitation Contribution (+/-): 0.2092 % / 0.6294 % ||T1||/||T2|| : 10.8745 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 | | 0.684720 | | 7 6 | 1 1 | 24 | | 0.684719 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.005780 | | 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.003745 | | 8 2 6 1 | 2 1 1 2 | 39 8 | (+) 417 | -0.004151 | | 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005410 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.005226 | | 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | 0.004981 | | 8 1 6 2 | 3 6 1 1 | 40 20 | (-) 1066 | -0.003673 | | 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.005780 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.005226 | | 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | 0.004981 | | 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005410 | | 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.005283 | | 8 6 6 5 | 2 1 1 1 | 39 31 | (-) 1659 | -0.004527 | | 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | -0.004518 | | 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.006031 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.003745 | | 3 5 1 6 | 1 5 2 1 | 8 42 | (+) 2222 | -0.004151 | | 4 5 2 6 | 3 6 1 1 | 17 43 | (-) 2285 | -0.003673 | | 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.006031 | | 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.005283 | | 7 5 5 6 | 1 5 1 1 | 31 42 | (-) 2245 | 0.004527 | | 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | -0.004518 | | 8 5 6 6 | 1 7 1 1 | 38 44 | (+) 2360 | 0.003914 | | 8 5 6 6 | 3 7 1 1 | 40 44 | (+) 2362 | 0.004222 | | 8 5 6 6 | 3 7 1 1 | 40 44 | (-) 2362 | 0.003985 | | 5 5 7 6 | 1 6 1 1 | 41 43 | (-) 2309 | 0.003985 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.005903 | | 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.005903 | | 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.007586 | | 4 5 1 5 | 2 4 1 1 | 2 44 | (-) 4509 | 0.003739 | | 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.004773 | | 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.010013 | | 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.012134 | | 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.004187 | | 2 5 3 5 | 1 4 1 1 | 14 44 | (+) 4521 | -0.004019 | | 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.010158 | | 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | 0.005534 | | 2 5 3 5 | 4 4 1 1 | 17 44 | (-) 4524 | -0.003860 | | 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.005361 | | 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.009355 | | 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | 0.006603 | | 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | -0.009181 | | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.017023 | | 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.014210 | | 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.013845 | | 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.004081 | | 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.004773 | | 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.014210 | | 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.007586 | | 4 6 1 6 | 1 3 2 1 | 4 57 | (-) 4992 | 0.003739 | | 3 6 2 6 | 3 3 1 1 | 9 57 | (+) 4997 | -0.004019 | | 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.010158 | | 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | 0.005534 | | 3 6 2 6 | 6 3 1 1 | 12 57 | (-) 5000 | 0.003860 | | 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | 0.004081 | | 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.005361 | | 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.009355 | | 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | 0.006603 | | 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | -0.009181 | | 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.013845 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.017023 | | 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.010013 | | 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.012134 | | 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.004187 | | 4 1 6 6 | 3 4 1 1 | 41 42 | (-) 7687 | -0.003859 | | 4 1 6 6 | 1 6 1 1 | 39 44 | (+) 7793 | -0.003725 | | 4 1 6 6 | 1 6 1 1 | 39 44 | (-) 7793 | -0.003859 | | 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.004411 | | 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.004411 | | 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.006726 | | 7 5 2 1 | 3 12 1 1 | 9 12 | (-) 8764 | -0.005778 | | 7 5 2 1 | 4 12 1 1 | 10 12 | (-) 8765 | 0.004192 | | 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.006496 | | 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.006726 | | 7 5 2 1 | 5 11 1 2 | 11 25 | (-) 9247 | -0.005778 | | 7 5 2 1 | 6 11 1 2 | 12 25 | (-) 9248 | 0.004192 | | 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.006838 | | 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.006496 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.007662 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.007051 | | 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.013623 | | 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.015663 | | 3 5 6 1 | 3 12 1 1 | 26 12 | (-) 8781 | 0.004159 | | 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.010817 | | 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.007943 | | 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004792 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.007662 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.007051 | | 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.013624 | | 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.015663 | | 3 5 6 1 | 5 11 1 2 | 28 25 | (-) 9264 | 0.004159 | | 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.007720 | | 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.006236 | | 3 5 6 1 | 7 12 1 2 | 30 26 | (-) 9303 | 0.003728 | | 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.006838 | | 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.007720 | | 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.006236 | | 2 5 7 1 | 5 13 1 1 | 35 13 | (-) 8827 | 0.003728 | | 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.010817 | | 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.007943 | | 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004792 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.006001 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.006001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.199160 Printed all double excitations greater than 0.003663 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.1469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9332 % Double Excitation Contribution (+/-): 0.2276 % / 0.8392 % ||T1||/||T2|| : 9.6301 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 | | 0.692296 | | 7 6 | 1 1 | 24 | | -0.692296 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.020780 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.020780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198930 Printed all double excitations greater than 0.020657 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.3622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4100 % Double Excitation Contribution (+/-): 0.4415 % / 1.1485 % ||T1||/||T2|| : 7.8673 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 | | 0.684304 | | 3 2 | 1 1 | 7 | | 0.684348 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 6 2 1 1 | 12 44 | (-) 9951 | 0.031366 | | 6 2 3 6 | 1 2 1 1 | 14 57 | (-) 10434 | 0.031366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.198404 Printed all double excitations greater than 0.025219 ******************************************************************************* -------------------------- 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 0.8512244200 23.1629947414 2 0.8907764767 24.2392609533 3 1.0238951468 27.8616042309 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.174189119100589 @@ 5 2 -198.134637062373145 @@ 5 3 -198.001518392273510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9592 % Double Excitation Contribution : 3.0408 % ||T1||/||T2|| : 5.6467 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 | | -0.694187 | | 3 7 | 1 1 | 63 | | 0.694187 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.055899 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.039606 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.055899 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.039606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.196936 Printed all double excitations greater than 0.034876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7428 % Double Excitation Contribution : 3.2572 % ||T1||/||T2|| : 5.4499 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 | | 0.656621 | | 3 7 | 1 1 | 63 | | 0.656621 | | 5 1 | 1 2 | 15 | | 0.253354 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 2 | 12 16 | 1047 | -0.036727 | | 5 1 1 1 | 5 3 2 2 | 19 16 | 1054 | -0.036727 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.052343 | | 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.037041 | | 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.037041 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.052343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.196716 Printed all double excitations greater than 0.036095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5361 % Double Excitation Contribution : 3.4639 % ||T1||/||T2|| : 5.2791 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 | | 0.922021 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.039565 | | 5 1 1 1 | 14 2 2 2 | 28 15 | 994 | -0.038325 | | 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.076144 | | 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.045924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9279 Printed all single excitations greater than 0.196506 Printed all double excitations greater than 0.037223 ******************************************************************************* -------------------------- 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 0.7973173185 21.6961078922 2 0.8307846457 22.6068001901 3 0.9106867888 24.7810481049 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.228096220548082 @@ 5 2 -198.194628893387005 @@ 5 3 -198.114726750296654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2172 % Double Excitation Contribution (+/-): 0.2694 % / 0.5134 % ||T1||/||T2|| : 11.2584 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 | | 0.692466 | | 3 7 | 1 1 | 63 | | 0.692466 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.017946 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.017946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199216 Printed all double excitations greater than 0.017695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0938 % Double Excitation Contribution (+/-): 0.2363 % / 0.6700 % ||T1||/||T2|| : 10.4570 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 | | 0.699964 | | 3 7 | 1 1 | 63 | | -0.699964 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | 0.020421 | | 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | -0.020421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.199092 Printed all double excitations greater than 0.019039 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1998 % Double Excitation Contribution (+/-): 0.1990 % / 0.6013 % ||T1||/||T2|| : 11.1339 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 | | 0.899614 | | 5 1 | 2 2 | 16 | | -0.407706 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.019450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199198 Printed all double excitations greater than 0.017891 ******************************************************************************* -------------------------- 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 0.7383263776 20.0908827329 2 0.9171862269 24.9579068129 3 0.9852258189 26.8093582909 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.287087161507912 @@ 6 2 -198.108227312172687 @@ 6 3 -198.040187720224679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7031 % Double Excitation Contribution : 3.2969 % ||T1||/||T2|| : 5.4158 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 | | 0.973090 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.047298 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.046718 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.044503 | | 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.037143 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.059458 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.042829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.196675 Printed all double excitations greater than 0.036315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1723 % Double Excitation Contribution : 3.8277 % ||T1||/||T2|| : 5.0125 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 | | 0.926524 | | 5 2 | 1 1 | 15 | | -0.296906 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.043109 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.041988 | | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.059004 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.044488 | | 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.041685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196135 Printed all double excitations greater than 0.039129 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3444 % Double Excitation Contribution : 4.6556 % ||T1||/||T2|| : 4.5254 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 | | 0.290072 | | 5 2 | 1 1 | 15 | | 0.856374 | | 5 2 | 2 1 | 16 | | -0.351726 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.079942 | | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.063161 | | 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.043429 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.063231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.195289 Printed all double excitations greater than 0.043154 ******************************************************************************* -------------------------- 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 0.7192652034 19.5722017982 2 0.9027492885 24.5650577357 3 0.9411210934 25.6092076605 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.306148335708997 @@ 6 2 -198.122664250557847 @@ 6 3 -198.084292445697344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0155 % Double Excitation Contribution (+/-): 0.2732 % / 0.7113 % ||T1||/||T2|| : 10.0286 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 | | 0.985748 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.023789 | | 6 1 1 1 | 1 7 2 2 | 8 20 | (+) 4760 | 0.020664 | | 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.023827 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.025875 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.022135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199013 Printed all double excitations greater than 0.019845 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9152 % Double Excitation Contribution (+/-): 0.2213 % / 0.8634 % ||T1||/||T2|| : 9.5491 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 | | 0.834945 | | 5 2 | 1 1 | 15 | | -0.518339 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.023789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198912 Printed all double excitations greater than 0.020831 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7113 % Double Excitation Contribution (+/-): 0.3183 % / 0.9703 % ||T1||/||T2|| : 8.7522 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 | | 0.536304 | | 5 2 | 1 1 | 15 | | 0.721659 | | 5 2 | 2 1 | 16 | | -0.398645 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.035603 | | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.029311 | | 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | 0.025448 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.026746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198707 Printed all double excitations greater than 0.022704 ******************************************************************************* -------------------------- 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 0.7383263776 20.0908827329 2 0.9171862269 24.9579068129 3 0.9852258189 26.8093582909 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.287087161507912 @@ 7 2 -198.108227312172687 @@ 7 3 -198.040187720224708 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7031 % Double Excitation Contribution : 3.2969 % ||T1||/||T2|| : 5.4158 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 | | 0.973090 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.047298 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.046718 | | 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.037143 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.044503 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.042829 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.059458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.196675 Printed all double excitations greater than 0.036315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1723 % Double Excitation Contribution : 3.8277 % ||T1||/||T2|| : 5.0125 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 | | 0.926524 | | 5 3 | 1 1 | 18 | | -0.296906 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.043109 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.041988 | | 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.041685 | | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.044488 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.059004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196135 Printed all double excitations greater than 0.039129 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3444 % Double Excitation Contribution : 4.6556 % ||T1||/||T2|| : 4.5254 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 | | 0.290072 | | 5 3 | 1 1 | 18 | | 0.856374 | | 5 3 | 2 1 | 19 | | -0.351726 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.079942 | | 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.043429 | | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.063161 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.063231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.195289 Printed all double excitations greater than 0.043154 ******************************************************************************* -------------------------- 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 0.7192652034 19.5722017982 2 0.9027492885 24.5650577357 3 0.9411210934 25.6092076605 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.306148335708997 @@ 7 2 -198.122664250557875 @@ 7 3 -198.084292445697344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0155 % Double Excitation Contribution (+/-): 0.2732 % / 0.7113 % ||T1||/||T2|| : 10.0286 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 | | 0.985748 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.023789 | | 1 1 7 1 | 9 10 1 2 | 50 23 | (+) 6962 | 0.020664 | | 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.023827 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.022135 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.025875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199013 Printed all double excitations greater than 0.019845 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9152 % Double Excitation Contribution (+/-): 0.2213 % / 0.8634 % ||T1||/||T2|| : 9.5491 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 | | 0.834945 | | 5 3 | 1 1 | 18 | | -0.518339 | +-----------------------------------------------------------------------------+ | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.023789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198912 Printed all double excitations greater than 0.020831 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7113 % Double Excitation Contribution (+/-): 0.3183 % / 0.9703 % ||T1||/||T2|| : 8.7522 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 | | 0.536304 | | 5 3 | 1 1 | 18 | | 0.721659 | | 5 3 | 2 1 | 19 | | -0.398645 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.035603 | | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.029311 | | 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | 0.025448 | | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.026746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198707 Printed all double excitations greater than 0.022704 ******************************************************************************* -------------------------- 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 0.8512243128 23.1629918244 2 0.8526336457 23.2013417242 3 1.4612486459 39.7625983293 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.174189226298211 @@ 8 2 -198.172779893367135 @@ 8 3 -197.564164893216855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9591 % Double Excitation Contribution : 3.0409 % ||T1||/||T2|| : 5.6466 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 | | 0.694187 | | 3 6 | 1 1 | 24 | | 0.694187 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.037493 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.037493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196936 Printed all double excitations greater than 0.034877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1048 % Double Excitation Contribution : 2.8952 % ||T1||/||T2|| : 5.7914 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 | | 0.694437 | | 3 6 | 1 1 | 24 | | -0.694437 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.036769 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.036769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197084 Printed all double excitations greater than 0.034030 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.7626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0888 % Double Excitation Contribution : 4.9112 % ||T1||/||T2|| : 4.4002 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 | | 0.687801 | | 7 2 | 1 1 | 7 | | 0.687843 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 3 2 1 | 27 9 | 579 | -0.058672 | | 6 3 2 2 | 6 3 1 1 | 34 9 | 586 | -0.058669 | | 2 7 6 6 | 3 7 1 1 | 58 30 | 2059 | -0.046815 | | 1 6 5 7 | 6 4 1 1 | 48 34 | 2325 | -0.046812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.195027 Printed all double excitations greater than 0.044322 ******************************************************************************* -------------------------- 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 0.8307841304 22.6067861684 2 0.8537189718 23.2308749501 3 1.4476581988 39.3927834517 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.194629408676093 @@ 8 2 -198.171694567255571 @@ 8 3 -197.577755340315150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0937 % Double Excitation Contribution (+/-): 0.2363 % / 0.6700 % ||T1||/||T2|| : 10.4566 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 | | 0.699964 | | 3 6 | 1 1 | 24 | | 0.699964 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.007514 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.007514 | | 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | -0.004554 | | 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | -0.004554 | | 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.006532 | | 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | 0.006532 | | 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.016978 | | 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.016978 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.005545 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.005224 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.005545 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.005225 | | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.008052 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.008053 | | 1 3 5 2 | 10 4 1 1 | 52 10 | (-) 673 | -0.004337 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.004666 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.005887 | | 2 3 6 2 | 4 4 1 1 | 59 10 | (-) 680 | -0.004337 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.004666 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.005887 | | 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.008035 | | 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.005896 | | 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.005896 | | 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008035 | | 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.006643 | | 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.006643 | | 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.009634 | | 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.006215 | | 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.012295 | | 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.004308 | | 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.008495 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.006396 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.006918 | | 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.006215 | | 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.004360 | | 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.004360 | | 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.009634 | | 6 6 2 7 | 1 5 1 1 | 29 35 | (-) 2375 | -0.003987 | | 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005085 | | 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005085 | | 1 6 5 7 | 11 1 1 1 | 53 31 | (-) 2123 | -0.003987 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.006396 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.006918 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007039 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.008495 | | 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.004076 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.008593 | | 6 4 1 2 | 1 2 1 1 | 1 16 | (+) 3364 | -0.003845 | | 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.014923 | | 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.005860 | | 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005360 | | 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.005925 | | 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005162 | | 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.005958 | | 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.006406 | | 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005328 | | 1 7 6 5 | 4 2 1 1 | 42 32 | (-) 4269 | -0.003950 | | 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | 0.004738 | | 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005309 | | 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.006233 | | 5 8 2 6 | 5 2 1 1 | 19 39 | (-) 4624 | 0.003957 | | 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.005439 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.004612 | | 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | 0.007300 | | 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | -0.005334 | | 5 5 2 7 | 4 1 1 1 | 18 41 | (+) 4731 | 0.003906 | | 5 5 2 7 | 4 12 1 1 | 18 52 | (+) 5325 | 0.003849 | | 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.004076 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.008593 | | 7 1 1 2 | 1 5 1 1 | 1 19 | (+) 6442 | -0.003845 | | 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.014923 | | 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.005860 | | 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.005925 | | 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005162 | | 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005360 | | 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.006406 | | 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.005328 | | 4 6 6 5 | 1 2 1 1 | 39 32 | (-) 7182 | -0.003950 | | 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.004738 | | 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.005958 | | 8 5 2 6 | 1 2 1 1 | 15 39 | (+) 7536 | 0.003849 | | 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.006233 | | 8 5 2 6 | 2 5 1 1 | 16 42 | (-) 7699 | 0.003957 | | 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005439 | | 8 5 2 6 | 1 7 1 1 | 15 44 | (+) 7806 | -0.003906 | | 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005309 | | 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.004612 | | 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | 0.005334 | | 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007039 | | 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.005273 | | 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.011556 | | 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.007745 | | 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | 0.005314 | | 6 5 3 5 | 4 4 1 1 | 17 44 | (-) 9993 | -0.004011 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.004493 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.009496 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006101 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007048 | | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.018018 | | 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.013435 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.012295 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.014855 | | 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.004308 | | 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005156 | | 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.005273 | | 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.013435 | | 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.007745 | | 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.005314 | | 7 6 2 6 | 6 3 1 1 | 12 57 | (-) 10469 | 0.004011 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.004493 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.009496 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | 0.006101 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | -0.007048 | | 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005156 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.014855 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.018018 | | 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.011556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199092 Printed all double excitations greater than 0.003808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0036 % Double Excitation Contribution (+/-): 0.2615 % / 0.7349 % ||T1||/||T2|| : 9.9678 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 | | 0.701169 | | 3 6 | 1 1 | 24 | | -0.701165 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.007533 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.007533 | | 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | 0.004597 | | 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | -0.004597 | | 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | -0.006495 | | 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | 0.006495 | | 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | 0.017098 | | 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.017099 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | -0.006000 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | -0.005783 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.006001 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.005783 | | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | -0.008128 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.008129 | | 1 3 5 2 | 10 4 1 1 | 52 10 | (-) 673 | 0.004340 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.004844 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.006291 | | 2 3 6 2 | 4 4 1 1 | 59 10 | (-) 680 | -0.004340 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.004844 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.006291 | | 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | 0.008334 | | 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006032 | | 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | 0.006032 | | 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008334 | | 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | 0.007126 | | 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007126 | | 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | 0.012303 | | 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.007514 | | 1 7 5 6 | 13 7 1 1 | 55 30 | (-) 2056 | -0.004005 | | 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.013037 | | 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.005016 | | 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | -0.008600 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.006889 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.006906 | | 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | 0.007514 | | 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | 0.004932 | | 6 6 2 7 | 5 1 1 1 | 33 31 | (+) 2103 | -0.004250 | | 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.004932 | | 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.012302 | | 7 6 3 7 | 3 4 1 1 | 38 34 | (-) 2315 | 0.004005 | | 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005206 | | 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | 0.005206 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | -0.006889 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | -0.006906 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007152 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.008600 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | 0.008703 | | 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | -0.014939 | | 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006075 | | 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005437 | | 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.006007 | | 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005437 | | 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.004970 | | 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.006785 | | 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005653 | | 1 7 6 5 | 4 2 1 1 | 42 32 | (-) 4269 | -0.004383 | | 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | 0.004970 | | 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | -0.005475 | | 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | -0.005661 | | 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | -0.005475 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.007040 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.004456 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | 0.009749 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | -0.008732 | | 1 8 6 6 | 4 3 1 1 | 42 40 | (+) 4701 | 0.004029 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.008703 | | 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.014939 | | 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | 0.006075 | | 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | -0.006007 | | 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | -0.005438 | | 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | 0.005438 | | 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | -0.006785 | | 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | -0.005653 | | 4 6 6 5 | 1 2 1 1 | 39 32 | (-) 7182 | 0.004383 | | 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | 0.004970 | | 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | 0.004970 | | 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.005661 | | 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005475 | | 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005475 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.004457 | | 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.008731 | | 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | 0.007152 | | 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | -0.005324 | | 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | -0.011528 | | 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | -0.007761 | | 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.005402 | | 6 5 3 5 | 4 4 1 1 | 17 44 | (-) 9993 | 0.004005 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | 0.004353 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | -0.009687 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | -0.006007 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | 0.006980 | | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.018395 | | 3 5 6 5 | 6 6 1 1 | 29 46 | (+) 10079 | -0.004250 | | 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | -0.016316 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | 0.013036 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.015185 | | 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | 0.005016 | | 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | -0.005208 | | 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.005324 | | 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.016317 | | 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.007760 | | 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.005402 | | 7 6 2 6 | 6 3 1 1 | 12 57 | (-) 10469 | 0.004005 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.004352 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.009687 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | 0.006006 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | -0.006980 | | 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005209 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.015185 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.018395 | | 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.011528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199001 Printed all double excitations greater than 0.003993 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.3928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2109 % Double Excitation Contribution (+/-): 0.4169 % / 1.3723 % ||T1||/||T2|| : 7.4090 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 | | 0.697893 | | 7 2 | 1 1 | 7 | | 0.697715 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | -0.030014 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | -0.030027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198203 Printed all double excitations greater than 0.026752 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 : -199.0254135390951831 Iter. 1: Coupled cluster CC3 energy : -199.0366535680974209 Iter. 2: Coupled cluster CC3 energy : -199.0364073796689297 Iter. 3: Coupled cluster CC3 energy : -199.0365720912713243 Iter. 4: Coupled cluster CC3 energy : -199.0365894318962887 Iter. 5: Coupled cluster CC3 energy : -199.0365838405034822 Iter. 6: Coupled cluster CC3 energy : -199.0365842941885717 Iter. 7: Coupled cluster CC3 energy : -199.0365842512908898 Iter. 8: Coupled cluster CC3 energy : -199.0365842212711982 Iter. 9: Coupled cluster CC3 energy : -199.0365842208310028 CC3 energy converged to within 0.10D-07 is -199.036584220831 Final 2-norm of the CC vector function: 1.61586709D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.5351673095 Total RSTAR energy: -199.0254135391 Total CC3 energy: -199.0365842208 +--------------------------------------------+ ! 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= 1.187994 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0375638571 28.2335487581 2 1.1151661360 30.3452141836 3 1.1625065895 31.6334134546 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.999020363724753 @@ 1 2 -197.921418084868606 @@ 1 3 -197.874077631288912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.2335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4199 % Double Excitation Contribution : 4.5801 % ||T1||/||T2|| : 4.5644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.681824 | | 7 7 | 1 1 | 62 | | -0.681824 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.047435 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.047435 | | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.046152 | | 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.066106 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.046152 | | 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.066106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195366 Printed all double excitations greater than 0.042802 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.3452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0692 % Double Excitation Contribution : 11.9308 % ||T1||/||T2|| : 2.7169 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 | | -0.300515 | | 5 5 | 1 1 | 41 | | -0.205252 | | 6 6 | 1 1 | 55 | | 0.590983 | | 7 7 | 1 1 | 62 | | 0.590983 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.128182 | | 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.140105 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.128182 | | 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.140105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.187690 Printed all double excitations greater than 0.069082 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.6334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0237 % Double Excitation Contribution : 96.9763 % ||T1||/||T2|| : 0.1766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | 0.058711 | | 3 3 | 1 1 | 34 | | -0.058711 | | 6 6 | 1 1 | 55 | | 0.107590 | | 7 7 | 1 1 | 62 | | -0.107590 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.488493 | | 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.452159 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.488493 | | 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.452159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.034778 Printed all double excitations greater than 0.196953 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= 1.162507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.037555 28.233318 2 1.115221 30.346717 3 1.163368 31.656856 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= 1.163368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.037556 28.233343 2 1.115221 30.346719 3 1.163343 31.656186 Converged root to diff. 0.000025 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.873240759955564 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.2333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4396 % Double Excitation Contribution : 4.5604 % ||T1||/||T2|| : 4.5747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.681893 | | 7 7 | 1 1 | 62 | | -0.681893 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.047402 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.047402 | | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.045775 | | 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.065767 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.045775 | | 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.065767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195386 Printed all double excitations greater than 0.042710 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.3467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2207 % Double Excitation Contribution : 11.7793 % ||T1||/||T2|| : 2.7367 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 | | -0.300911 | | 5 5 | 1 1 | 41 | | -0.204687 | | 6 6 | 1 1 | 55 | | 0.591574 | | 7 7 | 1 1 | 62 | | 0.591574 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.126807 | | 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.138882 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.126807 | | 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.138882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.187852 Printed all double excitations greater than 0.068642 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.6562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9979 % Double Excitation Contribution : 97.0021 % ||T1||/||T2|| : 0.1758 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 | | 0.058855 | | 3 3 | 1 1 | 34 | | -0.058855 | | 6 6 | 1 1 | 55 | | 0.106908 | | 7 7 | 1 1 | 62 | | -0.106908 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.488203 | | 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.452534 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.488203 | | 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.452534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.034629 Printed all double excitations greater than 0.196979 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= 1.115221 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.037535 28.232751 2 1.115320 30.349392 Converged root to diff. -0.000098 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.921264552104958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.2328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4761 % Double Excitation Contribution : 4.5239 % ||T1||/||T2|| : 4.5940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.682028 | | 7 7 | 1 1 | 62 | | -0.682028 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.047321 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.047321 | | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.045087 | | 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.065129 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.045087 | | 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.065129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195424 Printed all double excitations greater than 0.042539 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.3494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4911 % Double Excitation Contribution : 11.5089 % ||T1||/||T2|| : 2.7729 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 | | -0.301670 | | 5 5 | 1 1 | 41 | | -0.203618 | | 6 6 | 1 1 | 55 | | 0.592622 | | 7 7 | 1 1 | 62 | | 0.592622 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.124300 | | 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.136686 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.124300 | | 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.136686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.188139 Printed all double excitations greater than 0.067850 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.037535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.037505 28.231957 Converged root to diff. 0.000029 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -197.999078860857679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.2320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5316 % Double Excitation Contribution : 4.4684 % ||T1||/||T2|| : 4.6238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.682227 | | 7 7 | 1 1 | 62 | | -0.682227 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.047201 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.047201 | | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.044035 | | 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.064153 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.044035 | | 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.064153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.195481 Printed all double excitations greater than 0.042277 -------------------------- 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= 1.134804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9679567477 26.3394429590 2 1.0124829452 27.5510624273 3 1.1354563233 30.8973382667 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.068627473177116 @@ 1 2 -198.024101275650906 @@ 1 3 -197.901127897540789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.3394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2333 % Double Excitation Contribution (+/-): 0.3636 % / 0.4032 % ||T1||/||T2|| : 11.3763 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 | | 0.206264 | | 3 3 | 1 1 | 34 | | 0.206264 | | 6 6 | 1 1 | 55 | | 0.647162 | | 7 7 | 1 1 | 62 | | 0.647162 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.027603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.199232 Printed all double excitations greater than 0.017513 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9985 % Double Excitation Contribution (+/-): 0.2506 % / 0.7509 % ||T1||/||T2|| : 9.9421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | -0.683799 | | 7 7 | 1 1 | 62 | | 0.683799 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.035620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.198996 Printed all double excitations greater than 0.020015 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7759 % Double Excitation Contribution (+/-): 0.3281 % / 0.8960 % ||T1||/||T2|| : 8.9829 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 | | 0.953929 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.025348 | | 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.025348 | | 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | 0.033508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022128 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= 1.135456 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.967958 26.339478 2 1.012484 27.551100 3 1.135458 30.897379 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.901126415459601 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.3395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2333 % Double Excitation Contribution (+/-): 0.3636 % / 0.4032 % ||T1||/||T2|| : 11.3763 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 | | 0.206264 | | 3 3 | 1 1 | 34 | | 0.206264 | | 6 6 | 1 1 | 55 | | 0.647162 | | 7 7 | 1 1 | 62 | | 0.647162 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.027603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.199232 Printed all double excitations greater than 0.017513 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9985 % Double Excitation Contribution (+/-): 0.2506 % / 0.7509 % ||T1||/||T2|| : 9.9421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | -0.683799 | | 7 7 | 1 1 | 62 | | 0.683799 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.035620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.198996 Printed all double excitations greater than 0.020015 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7759 % Double Excitation Contribution (+/-): 0.3281 % / 0.8960 % ||T1||/||T2|| : 8.9829 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 | | 0.953929 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.025348 | | 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.025348 | | 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | 0.033508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022128 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.012484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.967817 26.335653 2 1.012359 27.547683 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.012359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.967817 26.335647 2 1.012359 27.547676 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.024225719639162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.3356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2367 % Double Excitation Contribution (+/-): 0.3615 % / 0.4018 % ||T1||/||T2|| : 11.4021 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 | | 0.206207 | | 3 3 | 1 1 | 34 | | 0.206207 | | 6 6 | 1 1 | 55 | | 0.647195 | | 7 7 | 1 1 | 62 | | 0.647195 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.027476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.199235 Printed all double excitations greater than 0.017474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0032 % Double Excitation Contribution (+/-): 0.2494 % / 0.7473 % ||T1||/||T2|| : 9.9662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | -0.683834 | | 7 7 | 1 1 | 62 | | 0.683834 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.035467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.199001 Printed all double excitations greater than 0.019968 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.967817 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.967772 26.334416 Converged root to diff. 0.000045 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.068812223312221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.3344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2378 % Double Excitation Contribution (+/-): 0.3609 % / 0.4013 % ||T1||/||T2|| : 11.4106 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 | | 0.206185 | | 3 3 | 1 1 | 34 | | 0.206185 | | 6 6 | 1 1 | 55 | | 0.647207 | | 7 7 | 1 1 | 62 | | 0.647207 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.027438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.199236 Printed all double excitations greater than 0.017461 ******************************************************************************* -------------------------- 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= 1.168633 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5720145432 15.5653075084 2 0.8970182059 24.4091070446 3 1.1682038336 31.7884433514 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.464569677640583 @@ 2 2 -198.139566014912532 @@ 2 3 -197.868380387239284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7205 % Double Excitation Contribution : 3.2795 % ||T1||/||T2|| : 5.4307 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 | | 0.923794 | | 5 6 | 2 1 | 39 | | -0.320137 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.041574 | | 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.051248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.196693 Printed all double excitations greater than 0.036219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4688 % Double Excitation Contribution : 4.5312 % ||T1||/||T2|| : 4.5901 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 | | 0.309486 | | 5 6 | 2 1 | 39 | | 0.914620 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.043622 | | 2 5 1 5 | 5 8 2 1 | 12 48 | 2550 | -0.042984 | | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.048574 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.076956 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.061278 | | 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.051687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.195416 Printed all double excitations greater than 0.042573 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.7884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5802 % Double Excitation Contribution : 6.4198 % ||T1||/||T2|| : 3.8180 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 | | 0.957136 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.060047 | | 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | -0.061049 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.074774 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.066760 | | 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.097706 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.057256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.193474 Printed all double excitations greater than 0.050675 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.168204 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.572014 15.565298 2 0.897018 24.409099 3 1.168203 31.788424 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.868381083888153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7205 % Double Excitation Contribution : 3.2795 % ||T1||/||T2|| : 5.4307 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 | | 0.923794 | | 5 6 | 2 1 | 39 | | -0.320135 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.041574 | | 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.051248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.196693 Printed all double excitations greater than 0.036219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4688 % Double Excitation Contribution : 4.5312 % ||T1||/||T2|| : 4.5901 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 | | 0.309484 | | 5 6 | 2 1 | 39 | | 0.914621 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.043622 | | 2 5 1 5 | 5 8 2 1 | 12 48 | 2550 | -0.042984 | | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.048574 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.076956 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.061278 | | 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.051687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.195416 Printed all double excitations greater than 0.042573 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.7884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5802 % Double Excitation Contribution : 6.4198 % ||T1||/||T2|| : 3.8180 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 | | 0.957136 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.060047 | | 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | -0.061049 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.074774 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.066760 | | 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.097706 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.057256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.193474 Printed all double excitations greater than 0.050675 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= 0.897018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.571917 15.562664 2 0.897006 24.408779 Converged root to diff. 0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.139578058967061 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7499 % Double Excitation Contribution : 3.2501 % ||T1||/||T2|| : 5.4560 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 | | 0.924229 | | 5 6 | 2 1 | 39 | | -0.319382 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.041308 | | 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.051070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196723 Printed all double excitations greater than 0.036056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5395 % Double Excitation Contribution : 4.4605 % ||T1||/||T2|| : 4.6281 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 | | 0.308347 | | 5 6 | 2 1 | 39 | | 0.915400 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.043059 | | 2 5 1 5 | 5 8 2 1 | 12 48 | 2550 | -0.042409 | | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.048050 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.075795 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.060178 | | 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.051549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.195489 Printed all double excitations greater than 0.042240 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.571917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.571844 15.560669 Converged root to diff. 0.000073 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.464740136081844 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7803 % Double Excitation Contribution : 3.2197 % ||T1||/||T2|| : 5.4826 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 | | 0.924664 | | 5 6 | 2 1 | 39 | | -0.318645 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.041021 | | 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.050874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196754 Printed all double excitations greater than 0.035887 ******************************************************************************* -------------------------- 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= 1.133283 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5142596994 13.9937182639 2 0.8661071042 23.5679731782 3 1.1331362611 30.8342061626 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.522324521438236 @@ 2 2 -198.170477116674249 @@ 2 3 -197.903447959746103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9842 % Double Excitation Contribution (+/-): 0.2526 % / 0.7632 % ||T1||/||T2|| : 9.8714 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 | | 0.906569 | | 5 6 | 2 1 | 39 | | -0.389724 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.022139 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.025808 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.022864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198982 Printed all double excitations greater than 0.020157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5765 % Double Excitation Contribution (+/-): 0.3514 % / 1.0721 % ||T1||/||T2|| : 8.3216 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 | | 0.379023 | | 5 6 | 2 1 | 39 | | 0.898269 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | 0.024890 | | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.027492 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.025817 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.032655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198571 Printed all double excitations greater than 0.023862 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9364 % Double Excitation Contribution (+/-): 0.5461 % / 1.5175 % ||T1||/||T2|| : 6.8890 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 | | 0.949251 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 5 6 1 2 | 35 19 | (-) 1007 | 0.030197 | | 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | 0.036225 | | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.044021 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.032436 | | 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.048544 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.029701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.197926 Printed all double excitations greater than 0.028731 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.133136 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.514260 13.993713 2 0.866107 23.567964 3 1.133136 30.834193 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.903448443499258 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9842 % Double Excitation Contribution (+/-): 0.2526 % / 0.7632 % ||T1||/||T2|| : 9.8714 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 | | 0.906570 | | 5 6 | 2 1 | 39 | | -0.389723 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.022139 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.025808 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.022864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198982 Printed all double excitations greater than 0.020157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5765 % Double Excitation Contribution (+/-): 0.3514 % / 1.0721 % ||T1||/||T2|| : 8.3216 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 | | 0.379022 | | 5 6 | 2 1 | 39 | | 0.898270 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | 0.024890 | | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.027492 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.025817 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.032655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198571 Printed all double excitations greater than 0.023862 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9364 % Double Excitation Contribution (+/-): 0.5461 % / 1.5175 % ||T1||/||T2|| : 6.8890 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 | | 0.949251 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 5 6 1 2 | 35 19 | (-) 1007 | 0.030197 | | 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | 0.036225 | | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.044021 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.032436 | | 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.048544 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.029701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.197926 Printed all double excitations greater than 0.028731 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= 0.866107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.514194 13.991934 2 0.866022 23.565654 Converged root to diff. 0.000085 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.170562338599922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9930 % Double Excitation Contribution (+/-): 0.2505 % / 0.7565 % ||T1||/||T2|| : 9.9150 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 | | 0.906959 | | 5 6 | 2 1 | 39 | | -0.388966 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.021926 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.025714 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.022711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198990 Printed all double excitations greater than 0.020070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5988 % Double Excitation Contribution (+/-): 0.3456 % / 1.0556 % ||T1||/||T2|| : 8.3884 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 | | 0.377878 | | 5 6 | 2 1 | 39 | | 0.898909 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | 0.024607 | | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.027014 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.025317 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.032112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198594 Printed all double excitations greater than 0.023675 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.514194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.514151 13.990764 Converged root to diff. 0.000043 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.522433070930589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0033 % Double Excitation Contribution (+/-): 0.2480 % / 0.7487 % ||T1||/||T2|| : 9.9664 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 | | 0.907386 | | 5 6 | 2 1 | 39 | | -0.388145 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.021659 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.025605 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.022520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199001 Printed all double excitations greater than 0.019967 ******************************************************************************* -------------------------- 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= 1.168633 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5720145432 15.5653075084 2 0.8970182059 24.4091070446 3 1.1682038336 31.7884433514 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.464569677640583 @@ 3 2 -198.139566014912560 @@ 3 3 -197.868380387239284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7205 % Double Excitation Contribution : 3.2795 % ||T1||/||T2|| : 5.4307 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 | | 0.923794 | | 5 7 | 2 1 | 42 | | -0.320137 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.041574 | | 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.051248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.196693 Printed all double excitations greater than 0.036219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4688 % Double Excitation Contribution : 4.5312 % ||T1||/||T2|| : 4.5901 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 | | 0.309486 | | 5 7 | 2 1 | 42 | | 0.914620 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.048574 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.061278 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.076956 | | 5 5 7 5 | 7 11 1 1 | 47 51 | 2747 | -0.042984 | | 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.043622 | | 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.051687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.195416 Printed all double excitations greater than 0.042573 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.7884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5802 % Double Excitation Contribution : 6.4198 % ||T1||/||T2|| : 3.8180 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 | | 0.957136 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.060047 | | 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | -0.061049 | | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.057256 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.074774 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.066760 | | 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.097706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.193474 Printed all double excitations greater than 0.050675 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.168204 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.572014 15.565298 2 0.897018 24.409099 3 1.168203 31.788424 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.868381083888153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7205 % Double Excitation Contribution : 3.2795 % ||T1||/||T2|| : 5.4307 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 | | 0.923794 | | 5 7 | 2 1 | 42 | | -0.320135 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.041574 | | 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.051248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.196693 Printed all double excitations greater than 0.036219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4688 % Double Excitation Contribution : 4.5312 % ||T1||/||T2|| : 4.5901 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 | | 0.309484 | | 5 7 | 2 1 | 42 | | 0.914621 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.048574 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.061278 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.076956 | | 5 5 7 5 | 7 11 1 1 | 47 51 | 2747 | -0.042984 | | 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.043622 | | 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.051687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.195416 Printed all double excitations greater than 0.042573 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.7884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5802 % Double Excitation Contribution : 6.4198 % ||T1||/||T2|| : 3.8180 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 | | 0.957136 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.060047 | | 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | -0.061049 | | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.057256 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.074774 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.066760 | | 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.097706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.193474 Printed all double excitations greater than 0.050675 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= 0.897018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.571917 15.562664 2 0.897006 24.408779 Converged root to diff. 0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.139578058967061 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7499 % Double Excitation Contribution : 3.2501 % ||T1||/||T2|| : 5.4560 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 | | 0.924229 | | 5 7 | 2 1 | 42 | | -0.319382 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.041308 | | 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.051070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196723 Printed all double excitations greater than 0.036056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5395 % Double Excitation Contribution : 4.4605 % ||T1||/||T2|| : 4.6281 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 | | 0.308347 | | 5 7 | 2 1 | 42 | | 0.915400 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.048050 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.060178 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.075795 | | 5 5 7 5 | 7 11 1 1 | 47 51 | 2747 | -0.042409 | | 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.043059 | | 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.051549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.195489 Printed all double excitations greater than 0.042240 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.571917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.571844 15.560669 Converged root to diff. 0.000073 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.464740136081844 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7803 % Double Excitation Contribution : 3.2197 % ||T1||/||T2|| : 5.4826 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 | | 0.924664 | | 5 7 | 2 1 | 42 | | -0.318645 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.041021 | | 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.050874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196754 Printed all double excitations greater than 0.035887 ******************************************************************************* -------------------------- 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= 1.133283 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5142596994 13.9937182639 2 0.8661071042 23.5679731782 3 1.1331362611 30.8342061626 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.522324521438236 @@ 3 2 -198.170477116674277 @@ 3 3 -197.903447959746103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9842 % Double Excitation Contribution (+/-): 0.2526 % / 0.7632 % ||T1||/||T2|| : 9.8714 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 | | 0.906569 | | 5 7 | 2 1 | 42 | | -0.389724 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.022139 | | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.025808 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.022864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198982 Printed all double excitations greater than 0.020157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5765 % Double Excitation Contribution (+/-): 0.3514 % / 1.0721 % ||T1||/||T2|| : 8.3216 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 | | 0.379023 | | 5 7 | 2 1 | 42 | | 0.898269 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.032655 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.027492 | | 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | 0.024890 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.025817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198571 Printed all double excitations greater than 0.023862 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9364 % Double Excitation Contribution (+/-): 0.5461 % / 1.5175 % ||T1||/||T2|| : 6.8890 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 | | 0.949251 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 10 1 2 | 30 23 | (-) 1218 | 0.030197 | | 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | 0.036225 | | 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.029701 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.044021 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.032436 | | 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.048544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.197926 Printed all double excitations greater than 0.028731 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.133136 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.514260 13.993713 2 0.866107 23.567964 3 1.133136 30.834193 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.903448443499286 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9842 % Double Excitation Contribution (+/-): 0.2526 % / 0.7632 % ||T1||/||T2|| : 9.8714 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 | | 0.906570 | | 5 7 | 2 1 | 42 | | -0.389723 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.022139 | | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.025808 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.022864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198982 Printed all double excitations greater than 0.020157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5765 % Double Excitation Contribution (+/-): 0.3514 % / 1.0721 % ||T1||/||T2|| : 8.3216 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 | | 0.379022 | | 5 7 | 2 1 | 42 | | 0.898270 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.032655 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.027492 | | 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | 0.024890 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.025817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198571 Printed all double excitations greater than 0.023862 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9364 % Double Excitation Contribution (+/-): 0.5461 % / 1.5175 % ||T1||/||T2|| : 6.8890 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 | | 0.949251 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 10 1 2 | 30 23 | (-) 1218 | 0.030197 | | 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | 0.036225 | | 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.029701 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.044021 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.032436 | | 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.048544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.197926 Printed all double excitations greater than 0.028731 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= 0.866107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.514194 13.991934 2 0.866022 23.565654 Converged root to diff. 0.000085 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.170562338599922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9930 % Double Excitation Contribution (+/-): 0.2505 % / 0.7565 % ||T1||/||T2|| : 9.9150 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 | | 0.906959 | | 5 7 | 2 1 | 42 | | -0.388966 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.021926 | | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.025714 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.022711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198990 Printed all double excitations greater than 0.020070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5988 % Double Excitation Contribution (+/-): 0.3456 % / 1.0556 % ||T1||/||T2|| : 8.3884 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 | | 0.377878 | | 5 7 | 2 1 | 42 | | 0.898909 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.032112 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.027014 | | 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | 0.024607 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.025317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198594 Printed all double excitations greater than 0.023675 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.514194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.514151 13.990764 Converged root to diff. 0.000043 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.522433070930589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0033 % Double Excitation Contribution (+/-): 0.2480 % / 0.7487 % ||T1||/||T2|| : 9.9664 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 | | 0.907386 | | 5 7 | 2 1 | 42 | | -0.388145 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.021659 | | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.025605 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.022520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199001 Printed all double excitations greater than 0.019967 ******************************************************************************* -------------------------- 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= 1.272943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0369054173 28.2156316993 2 1.0375993676 28.2345150488 3 1.1595613178 31.5532685349 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.999678803540945 @@ 4 2 -197.998984853194059 @@ 4 3 -197.877022902986880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.2156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5685 % Double Excitation Contribution : 3.4315 % ||T1||/||T2|| : 5.3049 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 | | -0.683451 | | 7 6 | 1 1 | 24 | | 0.683450 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.042241 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.042241 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.042241 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.042241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.196539 Printed all double excitations greater than 0.037048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.2345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3713 % Double Excitation Contribution : 5.6287 % ||T1||/||T2|| : 4.0946 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 | | 0.678065 | | 7 6 | 1 1 | 24 | | 0.678065 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.094512 | | 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | -0.066992 | | 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | -0.066992 | | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.049034 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.049034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.194290 Printed all double excitations greater than 0.047450 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.5533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0789 % Double Excitation Contribution : 97.9211 % ||T1||/||T2|| : 0.1457 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 | | 0.047334 | | 3 2 | 1 1 | 7 | | 0.047334 | | 6 7 | 1 1 | 31 | | 0.089947 | | 7 6 | 1 1 | 24 | | 0.089947 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.799829 | | 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.368394 | | 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.368394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.028836 Printed all double excitations greater than 0.197910 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= 1.159561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.036784 28.212319 2 1.037552 28.233231 3 1.163465 31.659504 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= 1.163465 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.036789 28.212471 2 1.037555 28.233316 3 1.163335 31.655948 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= 1.163335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.036789 28.212466 2 1.037555 28.233313 3 1.163339 31.656067 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.873245115730555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.2125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5850 % Double Excitation Contribution : 3.4150 % ||T1||/||T2|| : 5.3181 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 | | -0.683525 | | 7 6 | 1 1 | 24 | | 0.683525 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.042067 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.042067 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.042067 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.042067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.196555 Printed all double excitations greater than 0.036960 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.2333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4973 % Double Excitation Contribution : 5.5027 % ||T1||/||T2|| : 4.1440 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 | | 0.678521 | | 7 6 | 1 1 | 24 | | 0.678521 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.091111 | | 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | -0.065441 | | 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | -0.065441 | | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.048881 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.048881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.194419 Printed all double excitations greater than 0.046916 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.6561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0058 % Double Excitation Contribution : 97.9942 % ||T1||/||T2|| : 0.1431 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 | | 0.048218 | | 3 2 | 1 1 | 7 | | 0.048218 | | 6 7 | 1 1 | 31 | | 0.087406 | | 7 6 | 1 1 | 24 | | 0.087406 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.798369 | | 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.369998 | | 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.369998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.028325 Printed all double excitations greater than 0.197984 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.037555 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.036664 28.209055 2 1.037505 28.231956 Converged root to diff. 0.000050 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -197.999078879281740 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.2091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6014 % Double Excitation Contribution : 3.3986 % ||T1||/||T2|| : 5.3314 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 | | -0.683598 | | 7 6 | 1 1 | 24 | | 0.683598 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.041893 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.041893 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.041893 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.041893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.196572 Printed all double excitations greater than 0.036870 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.2320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6223 % Double Excitation Contribution : 5.3777 % ||T1||/||T2|| : 4.1947 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 | | 0.678973 | | 7 6 | 1 1 | 24 | | 0.678973 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.087662 | | 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | -0.063851 | | 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | -0.063851 | | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.048729 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.048729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.194548 Printed all double excitations greater than 0.046380 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.036664 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.036663 28.209023 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -197.999921677519183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.2090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6014 % Double Excitation Contribution : 3.3986 % ||T1||/||T2|| : 5.3314 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 | | -0.683598 | | 7 6 | 1 1 | 24 | | 0.683598 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.041893 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.041893 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.041893 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.041893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.196572 Printed all double excitations greater than 0.036870 ******************************************************************************* -------------------------- 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= 1.262789 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0126237912 27.5548950417 2 1.0341214801 28.1398769139 3 1.1168484140 30.3909912979 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.023960429660320 @@ 4 2 -198.002462740761814 @@ 4 3 -197.919735806820029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.5549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9930 % Double Excitation Contribution (+/-): 0.2519 % / 0.7551 % ||T1||/||T2|| : 9.9149 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 | | 0.683767 | | 7 6 | 1 1 | 24 | | 0.683767 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.006081 | | 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.004805 | | 8 2 6 1 | 2 1 1 2 | 39 8 | (+) 417 | -0.005012 | | 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005732 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.005839 | | 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | 0.005301 | | 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.006081 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.005839 | | 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | 0.005301 | | 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005732 | | 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.005962 | | 8 6 6 5 | 2 1 1 1 | 39 31 | (-) 1659 | -0.005030 | | 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | -0.004761 | | 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.006347 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.004805 | | 3 5 1 6 | 1 5 2 1 | 8 42 | (+) 2222 | -0.005012 | | 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.006347 | | 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.005962 | | 7 5 5 6 | 1 5 1 1 | 31 42 | (-) 2245 | 0.005030 | | 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | -0.004761 | | 8 5 6 6 | 1 7 1 1 | 38 44 | (+) 2360 | 0.004308 | | 8 5 6 6 | 3 7 1 1 | 40 44 | (+) 2362 | 0.004539 | | 8 5 6 6 | 3 7 1 1 | 40 44 | (-) 2362 | 0.004221 | | 5 5 7 6 | 1 6 1 1 | 41 43 | (-) 2309 | 0.004221 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.006327 | | 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.006327 | | 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.007981 | | 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.005066 | | 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.011832 | | 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.013768 | | 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.004288 | | 2 5 3 5 | 1 4 1 1 | 14 44 | (+) 4521 | -0.004430 | | 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.011174 | | 2 5 3 5 | 2 4 1 1 | 15 44 | (+) 4522 | -0.004124 | | 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | 0.005812 | | 2 5 3 5 | 4 4 1 1 | 17 44 | (-) 4524 | -0.004052 | | 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.006290 | | 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.010695 | | 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | 0.007379 | | 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | -0.010263 | | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.019658 | | 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.015944 | | 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.016150 | | 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.004085 | | 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.005066 | | 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.015944 | | 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.007981 | | 3 6 2 6 | 3 3 1 1 | 9 57 | (+) 4997 | -0.004430 | | 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.011174 | | 3 6 2 6 | 4 3 1 1 | 10 57 | (+) 4998 | -0.004124 | | 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | 0.005812 | | 3 6 2 6 | 6 3 1 1 | 12 57 | (-) 5000 | 0.004052 | | 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | 0.004085 | | 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.006290 | | 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.010695 | | 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | 0.007379 | | 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | -0.010263 | | 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.016150 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.019658 | | 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.011832 | | 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.013768 | | 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.004288 | | 4 1 6 6 | 3 4 1 1 | 41 42 | (-) 7687 | -0.004311 | | 4 1 6 6 | 1 6 1 1 | 39 44 | (+) 7793 | -0.004218 | | 4 1 6 6 | 1 6 1 1 | 39 44 | (-) 7793 | -0.004311 | | 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.004871 | | 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.004871 | | 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.007158 | | 7 5 2 1 | 3 12 1 1 | 9 12 | (-) 8764 | -0.006109 | | 7 5 2 1 | 4 12 1 1 | 10 12 | (-) 8765 | 0.004323 | | 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.007038 | | 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.007158 | | 7 5 2 1 | 5 11 1 2 | 11 25 | (-) 9247 | -0.006109 | | 7 5 2 1 | 6 11 1 2 | 12 25 | (-) 9248 | 0.004323 | | 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.007385 | | 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.007038 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.008623 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.007903 | | 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.014898 | | 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.016981 | | 3 5 6 1 | 3 12 1 1 | 26 12 | (-) 8781 | 0.004221 | | 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.012183 | | 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.008427 | | 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004842 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.008623 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.007903 | | 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.014898 | | 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.016981 | | 3 5 6 1 | 5 11 1 2 | 28 25 | (-) 9264 | 0.004221 | | 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.008812 | | 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.006656 | | 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.007385 | | 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.008812 | | 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.006656 | | 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.012183 | | 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.008427 | | 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004842 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.007388 | | 4 1 5 5 | 3 3 1 1 | 23 45 | (-) 9999 | 0.004058 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.007388 | | 6 2 3 6 | 5 3 1 1 | 18 58 | (-) 10475 | 0.004058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.198990 Printed all double excitations greater than 0.004014 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.1399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7690 % Double Excitation Contribution (+/-): 0.2782 % / 1.9528 % ||T1||/||T2|| : 6.6198 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 | | 0.688299 | | 7 6 | 1 1 | 24 | | -0.688299 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.074869 | | 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | 0.046948 | | 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | 0.046948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.197756 Printed all double excitations greater than 0.029873 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.3910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.6388 % Double Excitation Contribution (+/-): 0.8477 % / 84.5135 % ||T1||/||T2|| : 0.4141 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 | | 0.088269 | | 3 2 | 1 1 | 7 | | -0.088269 | | 6 7 | 1 1 | 31 | | 0.255335 | | 7 6 | 1 1 | 24 | | -0.255335 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.753017 | | 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | -0.339146 | | 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | -0.339146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.076521 Printed all double excitations greater than 0.184782 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= 1.116848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.012462 27.550492 2 1.034154 28.140772 3 1.122135 30.534847 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= 1.122135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.012473 27.550797 2 1.034160 28.140933 3 1.121951 30.529834 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= 1.121951 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.012473 27.550787 2 1.034160 28.140928 3 1.121957 30.530009 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.914627008336367 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.5508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9991 % Double Excitation Contribution (+/-): 0.2504 % / 0.7505 % ||T1||/||T2|| : 9.9452 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 | | 0.683810 | | 7 6 | 1 1 | 24 | | 0.683810 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.006075 | | 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.004768 | | 8 2 6 1 | 2 1 1 2 | 39 8 | (+) 417 | -0.004988 | | 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005725 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.005813 | | 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | 0.005294 | | 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.006075 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.005813 | | 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | 0.005294 | | 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005725 | | 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.005941 | | 8 6 6 5 | 2 1 1 1 | 39 31 | (-) 1659 | -0.005018 | | 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | -0.004755 | | 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.006341 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.004768 | | 3 5 1 6 | 1 5 2 1 | 8 42 | (+) 2222 | -0.004988 | | 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.006341 | | 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.005941 | | 7 5 5 6 | 1 5 1 1 | 31 42 | (-) 2245 | 0.005018 | | 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | -0.004755 | | 8 5 6 6 | 1 7 1 1 | 38 44 | (+) 2360 | 0.004297 | | 8 5 6 6 | 3 7 1 1 | 40 44 | (+) 2362 | 0.004532 | | 8 5 6 6 | 3 7 1 1 | 40 44 | (-) 2362 | 0.004216 | | 5 5 7 6 | 1 6 1 1 | 41 43 | (-) 2309 | 0.004216 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.006316 | | 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.006316 | | 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.007971 | | 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.005055 | | 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.011753 | | 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.013699 | | 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.004289 | | 2 5 3 5 | 1 4 1 1 | 14 44 | (+) 4521 | -0.004413 | | 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.011140 | | 2 5 3 5 | 2 4 1 1 | 15 44 | (+) 4522 | -0.004101 | | 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | 0.005805 | | 2 5 3 5 | 4 4 1 1 | 17 44 | (-) 4524 | -0.004048 | | 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.006249 | | 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.010642 | | 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | 0.007346 | | 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | -0.010220 | | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.019555 | | 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.015873 | | 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.016055 | | 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.004089 | | 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.005055 | | 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.015873 | | 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.007971 | | 3 6 2 6 | 3 3 1 1 | 9 57 | (+) 4997 | -0.004413 | | 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.011140 | | 3 6 2 6 | 4 3 1 1 | 10 57 | (+) 4998 | -0.004101 | | 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | 0.005805 | | 3 6 2 6 | 6 3 1 1 | 12 57 | (-) 5000 | 0.004048 | | 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | 0.004089 | | 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.006249 | | 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.010642 | | 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | 0.007346 | | 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | -0.010220 | | 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.016055 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.019555 | | 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.011753 | | 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.013699 | | 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.004289 | | 4 1 6 6 | 3 4 1 1 | 41 42 | (-) 7687 | -0.004300 | | 4 1 6 6 | 1 6 1 1 | 39 44 | (+) 7793 | -0.004205 | | 4 1 6 6 | 1 6 1 1 | 39 44 | (-) 7793 | -0.004300 | | 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.004851 | | 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.004851 | | 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.007146 | | 7 5 2 1 | 3 12 1 1 | 9 12 | (-) 8764 | -0.006103 | | 7 5 2 1 | 4 12 1 1 | 10 12 | (-) 8765 | 0.004321 | | 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.007017 | | 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.007146 | | 7 5 2 1 | 5 11 1 2 | 11 25 | (-) 9247 | -0.006103 | | 7 5 2 1 | 6 11 1 2 | 12 25 | (-) 9248 | 0.004321 | | 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.007363 | | 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.007017 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.008598 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.007881 | | 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.014865 | | 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.016948 | | 3 5 6 1 | 3 12 1 1 | 26 12 | (-) 8781 | 0.004223 | | 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.012130 | | 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.008415 | | 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004844 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.008598 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.007881 | | 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.014865 | | 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.016948 | | 3 5 6 1 | 5 11 1 2 | 28 25 | (-) 9264 | 0.004223 | | 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.008767 | | 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.006645 | | 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.007363 | | 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.008767 | | 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.006645 | | 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.012130 | | 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.008415 | | 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004844 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.007339 | | 4 1 5 5 | 3 3 1 1 | 23 45 | (-) 9999 | 0.004047 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.007339 | | 6 2 3 6 | 5 3 1 1 | 18 58 | (-) 10475 | 0.004047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.198997 Printed all double excitations greater than 0.004002 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.1409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8973 % Double Excitation Contribution (+/-): 0.2763 % / 1.8263 % ||T1||/||T2|| : 6.8234 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 | | 0.688738 | | 7 6 | 1 1 | 24 | | -0.688738 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.069790 | | 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | 0.044702 | | 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | 0.044702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197886 Printed all double excitations greater than 0.029001 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.5300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.4167 % Double Excitation Contribution (+/-): 0.8509 % / 85.7324 % ||T1||/||T2|| : 0.3936 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 | | 0.088060 | | 3 2 | 1 1 | 7 | | -0.088060 | | 6 7 | 1 1 | 31 | | 0.243144 | | 7 6 | 1 1 | 24 | | -0.243143 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.756172 | | 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | -0.343665 | | 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | -0.343665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.073258 Printed all double excitations greater than 0.186100 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.034160 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.012380 27.548264 2 1.034166 28.141092 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.002418105481695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.5483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0024 % Double Excitation Contribution (+/-): 0.2496 % / 0.7480 % ||T1||/||T2|| : 9.9620 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 | | 0.683832 | | 7 6 | 1 1 | 24 | | 0.683832 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.006071 | | 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.004745 | | 8 2 6 1 | 2 1 1 2 | 39 8 | (+) 417 | -0.004975 | | 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005721 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.005802 | | 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | 0.005290 | | 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.006071 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.005802 | | 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | 0.005290 | | 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005721 | | 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.005929 | | 8 6 6 5 | 2 1 1 1 | 39 31 | (-) 1659 | -0.005011 | | 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | -0.004752 | | 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.006337 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.004745 | | 3 5 1 6 | 1 5 2 1 | 8 42 | (+) 2222 | -0.004975 | | 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.006337 | | 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.005929 | | 7 5 5 6 | 1 5 1 1 | 31 42 | (-) 2245 | 0.005011 | | 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | -0.004752 | | 8 5 6 6 | 1 7 1 1 | 38 44 | (+) 2360 | 0.004292 | | 8 5 6 6 | 3 7 1 1 | 40 44 | (+) 2362 | 0.004529 | | 8 5 6 6 | 3 7 1 1 | 40 44 | (-) 2362 | 0.004213 | | 5 5 7 6 | 1 6 1 1 | 41 43 | (-) 2309 | 0.004213 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.006309 | | 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.006309 | | 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.007967 | | 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.005049 | | 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.011713 | | 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.013663 | | 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.004289 | | 2 5 3 5 | 1 4 1 1 | 14 44 | (+) 4521 | -0.004405 | | 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.011121 | | 2 5 3 5 | 2 4 1 1 | 15 44 | (+) 4522 | -0.004088 | | 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | 0.005801 | | 2 5 3 5 | 4 4 1 1 | 17 44 | (-) 4524 | -0.004045 | | 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.006226 | | 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.010613 | | 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | 0.007329 | | 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | -0.010198 | | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.019495 | | 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.015836 | | 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.016000 | | 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.004091 | | 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.005049 | | 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.015836 | | 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.007967 | | 3 6 2 6 | 3 3 1 1 | 9 57 | (+) 4997 | -0.004405 | | 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.011121 | | 3 6 2 6 | 4 3 1 1 | 10 57 | (+) 4998 | -0.004088 | | 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | 0.005801 | | 3 6 2 6 | 6 3 1 1 | 12 57 | (-) 5000 | 0.004045 | | 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | 0.004091 | | 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.006226 | | 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.010613 | | 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | 0.007329 | | 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | -0.010198 | | 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.016000 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.019495 | | 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.011713 | | 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.013663 | | 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.004289 | | 4 1 6 6 | 3 4 1 1 | 41 42 | (-) 7687 | -0.004293 | | 4 1 6 6 | 1 6 1 1 | 39 44 | (+) 7793 | -0.004198 | | 4 1 6 6 | 1 6 1 1 | 39 44 | (-) 7793 | -0.004293 | | 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.004842 | | 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.004842 | | 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.007140 | | 7 5 2 1 | 3 12 1 1 | 9 12 | (-) 8764 | -0.006100 | | 7 5 2 1 | 4 12 1 1 | 10 12 | (-) 8765 | 0.004319 | | 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.007006 | | 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.007140 | | 7 5 2 1 | 5 11 1 2 | 11 25 | (-) 9247 | -0.006100 | | 7 5 2 1 | 6 11 1 2 | 12 25 | (-) 9248 | 0.004319 | | 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.007354 | | 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.007006 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.008583 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.007869 | | 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.014847 | | 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.016930 | | 3 5 6 1 | 3 12 1 1 | 26 12 | (-) 8781 | 0.004223 | | 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.012101 | | 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.008408 | | 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004844 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.008583 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.007869 | | 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.014847 | | 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.016930 | | 3 5 6 1 | 5 11 1 2 | 28 25 | (-) 9264 | 0.004223 | | 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.008743 | | 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.006640 | | 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.007354 | | 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.008743 | | 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.006640 | | 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.012101 | | 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.008408 | | 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004844 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.007309 | | 4 1 5 5 | 3 3 1 1 | 23 45 | (-) 9999 | 0.004042 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.007309 | | 6 2 3 6 | 5 3 1 1 | 18 58 | (-) 10475 | 0.004042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.199000 Printed all double excitations greater than 0.003995 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.1411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9630 % Double Excitation Contribution (+/-): 0.2754 % / 1.7616 % ||T1||/||T2|| : 6.9348 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 | | 0.688964 | | 7 6 | 1 1 | 24 | | -0.688964 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.067076 | | 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | 0.043495 | | 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | 0.043495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197953 Printed all double excitations greater than 0.028545 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.012380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.012360 27.547712 Converged root to diff. 0.000020 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.024224396940468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.5477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0032 % Double Excitation Contribution (+/-): 0.2495 % / 0.7474 % ||T1||/||T2|| : 9.9658 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 | | 0.683838 | | 7 6 | 1 1 | 24 | | 0.683838 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.006070 | | 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.004739 | | 8 2 6 1 | 2 1 1 2 | 39 8 | (+) 417 | -0.004972 | | 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005719 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.005799 | | 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | 0.005289 | | 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.006070 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.005799 | | 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | 0.005289 | | 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005719 | | 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.005927 | | 8 6 6 5 | 2 1 1 1 | 39 31 | (-) 1659 | -0.005009 | | 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | -0.004751 | | 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.006336 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.004739 | | 3 5 1 6 | 1 5 2 1 | 8 42 | (+) 2222 | -0.004972 | | 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.006336 | | 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.005927 | | 7 5 5 6 | 1 5 1 1 | 31 42 | (-) 2245 | 0.005009 | | 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | -0.004751 | | 8 5 6 6 | 1 7 1 1 | 38 44 | (+) 2360 | 0.004291 | | 8 5 6 6 | 3 7 1 1 | 40 44 | (+) 2362 | 0.004528 | | 8 5 6 6 | 3 7 1 1 | 40 44 | (-) 2362 | 0.004212 | | 5 5 7 6 | 1 6 1 1 | 41 43 | (-) 2309 | 0.004212 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.006307 | | 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.006307 | | 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.007965 | | 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.005048 | | 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.011705 | | 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.013656 | | 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.004289 | | 2 5 3 5 | 1 4 1 1 | 14 44 | (+) 4521 | -0.004403 | | 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.011117 | | 2 5 3 5 | 2 4 1 1 | 15 44 | (+) 4522 | -0.004086 | | 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | 0.005800 | | 2 5 3 5 | 4 4 1 1 | 17 44 | (-) 4524 | -0.004045 | | 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.006222 | | 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.010607 | | 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | 0.007326 | | 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | -0.010194 | | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.019482 | | 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.015828 | | 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.015988 | | 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.004090 | | 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.005048 | | 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.015828 | | 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.007965 | | 3 6 2 6 | 3 3 1 1 | 9 57 | (+) 4997 | -0.004403 | | 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.011117 | | 3 6 2 6 | 4 3 1 1 | 10 57 | (+) 4998 | -0.004086 | | 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | 0.005800 | | 3 6 2 6 | 6 3 1 1 | 12 57 | (-) 5000 | 0.004045 | | 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | 0.004090 | | 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.006222 | | 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.010607 | | 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | 0.007326 | | 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | -0.010194 | | 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.015988 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.019482 | | 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.011705 | | 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.013656 | | 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.004289 | | 4 1 6 6 | 3 4 1 1 | 41 42 | (-) 7687 | -0.004291 | | 4 1 6 6 | 1 6 1 1 | 39 44 | (+) 7793 | -0.004197 | | 4 1 6 6 | 1 6 1 1 | 39 44 | (-) 7793 | -0.004291 | | 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.004839 | | 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.004839 | | 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.007138 | | 7 5 2 1 | 3 12 1 1 | 9 12 | (-) 8764 | -0.006099 | | 7 5 2 1 | 4 12 1 1 | 10 12 | (-) 8765 | 0.004319 | | 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.007004 | | 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.007138 | | 7 5 2 1 | 5 11 1 2 | 11 25 | (-) 9247 | -0.006099 | | 7 5 2 1 | 6 11 1 2 | 12 25 | (-) 9248 | 0.004319 | | 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.007351 | | 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.007004 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.008580 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.007866 | | 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.014842 | | 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.016925 | | 3 5 6 1 | 3 12 1 1 | 26 12 | (-) 8781 | 0.004223 | | 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.012095 | | 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.008406 | | 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004844 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.008580 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.007866 | | 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.014842 | | 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.016925 | | 3 5 6 1 | 5 11 1 2 | 28 25 | (-) 9264 | 0.004223 | | 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.008738 | | 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.006638 | | 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.007351 | | 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.008738 | | 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.006638 | | 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.012095 | | 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.008406 | | 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004844 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.007302 | | 4 1 5 5 | 3 3 1 1 | 23 45 | (-) 9999 | 0.004041 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.007302 | | 6 2 3 6 | 5 3 1 1 | 18 58 | (-) 10475 | 0.004041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.199001 Printed all double excitations greater than 0.003994 ******************************************************************************* -------------------------- 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= 1.023895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8529250627 23.2092715842 2 0.8929954583 24.2996425124 3 1.0231334360 27.8408770257 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.183659158103069 @@ 5 2 -198.143588762572620 @@ 5 3 -198.013450784806452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3464 % Double Excitation Contribution : 3.6536 % ||T1||/||T2|| : 5.1352 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 | | -0.691907 | | 3 7 | 1 1 | 63 | | 0.691907 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.062278 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.043597 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.062278 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.043597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.196312 Printed all double excitations greater than 0.038229 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0502 % Double Excitation Contribution : 3.9498 % ||T1||/||T2|| : 4.9313 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 | | 0.653274 | | 3 7 | 1 1 | 63 | | 0.653274 | | 5 1 | 1 2 | 15 | | 0.256864 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 2 | 12 16 | 1047 | -0.040165 | | 5 1 1 1 | 5 3 2 2 | 19 16 | 1054 | -0.040165 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.059057 | | 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.042957 | | 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.042957 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.059057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.196010 Printed all double excitations greater than 0.039748 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7735 % Double Excitation Contribution : 4.2265 % ||T1||/||T2|| : 4.7603 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 | | 0.920046 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.044265 | | 5 1 1 1 | 14 2 2 2 | 28 15 | 994 | -0.042619 | | 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.083655 | | 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.050711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9273 Printed all single excitations greater than 0.195728 Printed all double excitations greater than 0.041117 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.023133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.852924 23.209242 2 0.892994 24.299604 3 1.023133 27.840859 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.013451458360521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3464 % Double Excitation Contribution : 3.6536 % ||T1||/||T2|| : 5.1352 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 | | -0.691907 | | 3 7 | 1 1 | 63 | | 0.691907 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.062278 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.043597 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.062278 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.043597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.196312 Printed all double excitations greater than 0.038229 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0502 % Double Excitation Contribution : 3.9498 % ||T1||/||T2|| : 4.9313 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 | | 0.653275 | | 3 7 | 1 1 | 63 | | 0.653275 | | 5 1 | 1 2 | 15 | | 0.256861 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 2 | 12 16 | 1047 | -0.040164 | | 5 1 1 1 | 5 3 2 2 | 19 16 | 1054 | -0.040164 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.059057 | | 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.042957 | | 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.042957 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.059057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.196010 Printed all double excitations greater than 0.039748 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7735 % Double Excitation Contribution : 4.2265 % ||T1||/||T2|| : 4.7603 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 | | 0.920046 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.044265 | | 5 1 1 1 | 14 2 2 2 | 28 15 | 994 | -0.042619 | | 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.083655 | | 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.050711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9273 Printed all single excitations greater than 0.195728 Printed all double excitations greater than 0.041117 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= 0.892994 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.852803 23.205937 2 0.892828 24.295088 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= 0.892828 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.852802 23.205931 2 0.892828 24.295080 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.143756430794184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3667 % Double Excitation Contribution : 3.6333 % ||T1||/||T2|| : 5.1501 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 | | -0.691982 | | 3 7 | 1 1 | 63 | | 0.691982 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.062051 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.043454 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.062051 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.043454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.196333 Printed all double excitations greater than 0.038122 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0737 % Double Excitation Contribution : 3.9263 % ||T1||/||T2|| : 4.9466 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 | | 0.653458 | | 3 7 | 1 1 | 63 | | 0.653458 | | 5 1 | 1 2 | 15 | | 0.256516 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 2 | 12 16 | 1047 | -0.040080 | | 5 1 1 1 | 5 3 2 2 | 19 16 | 1054 | -0.040080 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.058824 | | 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.042738 | | 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.042738 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.058824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.196034 Printed all double excitations greater than 0.039630 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.852802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.852771 23.205075 Converged root to diff. 0.000031 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.183813391016059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3721 % Double Excitation Contribution : 3.6279 % ||T1||/||T2|| : 5.1540 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 | | -0.692003 | | 3 7 | 1 1 | 63 | | 0.692003 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.061989 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.043424 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.061989 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.043424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.196339 Printed all double excitations greater than 0.038094 ******************************************************************************* -------------------------- 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= 0.910687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7999009105 21.7664110055 2 0.8327270070 22.6596545292 3 0.9110899117 24.7920176383 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.236683310331614 @@ 5 2 -198.203857213841673 @@ 5 3 -198.125494309088054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.7664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0617 % Double Excitation Contribution (+/-): 0.3236 % / 0.6147 % ||T1||/||T2|| : 10.2748 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 | | 0.691909 | | 3 7 | 1 1 | 63 | | 0.691909 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.020743 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.020743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.199059 Printed all double excitations greater than 0.019374 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9080 % Double Excitation Contribution (+/-): 0.2857 % / 0.8063 % ||T1||/||T2|| : 9.5169 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 | | 0.699214 | | 3 7 | 1 1 | 63 | | -0.699214 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | 0.023191 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.021668 | | 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | -0.023191 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.021668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198905 Printed all double excitations greater than 0.020900 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0701 % Double Excitation Contribution (+/-): 0.2313 % / 0.6985 % ||T1||/||T2|| : 10.3219 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 | | 0.897727 | | 5 1 | 2 2 | 16 | | -0.410044 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.021019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199068 Printed all double excitations greater than 0.019286 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= 0.911090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.799902 21.766435 2 0.832728 22.659679 3 0.911090 24.792025 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.125494033204745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.7664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0617 % Double Excitation Contribution (+/-): 0.3236 % / 0.6147 % ||T1||/||T2|| : 10.2748 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 | | 0.691909 | | 3 7 | 1 1 | 63 | | 0.691909 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.020743 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.020743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.199059 Printed all double excitations greater than 0.019374 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9080 % Double Excitation Contribution (+/-): 0.2857 % / 0.8063 % ||T1||/||T2|| : 9.5169 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 | | 0.699214 | | 3 7 | 1 1 | 63 | | -0.699214 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | 0.023191 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.021668 | | 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | -0.023191 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.021668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198905 Printed all double excitations greater than 0.020900 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0701 % Double Excitation Contribution (+/-): 0.2313 % / 0.6985 % ||T1||/||T2|| : 10.3219 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 | | 0.897727 | | 5 1 | 2 2 | 16 | | -0.410044 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.021019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199068 Printed all double excitations greater than 0.019286 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= 0.832728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.799813 21.764012 2 0.832649 22.657540 Converged root to diff. 0.000079 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.203934934792187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.7640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0645 % Double Excitation Contribution (+/-): 0.3226 % / 0.6129 % ||T1||/||T2|| : 10.2906 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 | | 0.691922 | | 3 7 | 1 1 | 63 | | 0.691922 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.020684 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.020684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199062 Printed all double excitations greater than 0.019344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9114 % Double Excitation Contribution (+/-): 0.2848 % / 0.8038 % ||T1||/||T2|| : 9.5320 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 | | 0.699227 | | 3 7 | 1 1 | 63 | | -0.699227 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | 0.023130 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.021604 | | 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | -0.023130 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.021604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198908 Printed all double excitations greater than 0.020867 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.799813 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.799779 21.763106 Converged root to diff. 0.000033 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.236804773198259 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.7631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0656 % Double Excitation Contribution (+/-): 0.3222 % / 0.6122 % ||T1||/||T2|| : 10.2966 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 | | 0.691928 | | 3 7 | 1 1 | 63 | | 0.691928 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.020664 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.020664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199063 Printed all double excitations greater than 0.019333 ******************************************************************************* -------------------------- 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= 0.985226 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7397996012 20.1309711863 2 0.9182292433 24.9862887324 3 0.9841046490 26.7788497057 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.296784619643461 @@ 6 2 -198.118354977527389 @@ 6 3 -198.052479571869156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9886 % Double Excitation Contribution : 4.0114 % ||T1||/||T2|| : 4.8917 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 | | 0.969715 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.051618 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.052794 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.050229 | | 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.042934 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.068313 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.050704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.195948 Printed all double excitations greater than 0.040057 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1774 % Double Excitation Contribution : 4.8226 % ||T1||/||T2|| : 4.4425 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 | | 0.917114 | | 5 2 | 1 1 | 15 | | -0.310098 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.046244 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.055354 | | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.066454 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.051625 | | 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.046643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195118 Printed all double excitations greater than 0.043921 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8509 % Double Excitation Contribution : 6.1491 % ||T1||/||T2|| : 3.9067 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 | | 0.299525 | | 5 2 | 1 1 | 15 | | 0.844099 | | 5 2 | 2 1 | 16 | | -0.352306 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.093096 | | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.080272 | | 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.055277 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.081233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.193753 Printed all double excitations greater than 0.049595 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= 0.984105 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.739798 20.130920 2 0.918228 24.986248 3 0.984104 26.778836 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 -198.052480067956481 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9886 % Double Excitation Contribution : 4.0114 % ||T1||/||T2|| : 4.8917 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 | | 0.969715 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.051618 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.052794 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.050229 | | 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.042934 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.068313 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.050704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.195948 Printed all double excitations greater than 0.040057 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1774 % Double Excitation Contribution : 4.8226 % ||T1||/||T2|| : 4.4425 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 | | 0.917116 | | 5 2 | 1 1 | 15 | | -0.310091 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.046245 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.055353 | | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.066454 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.051625 | | 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.046643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195118 Printed all double excitations greater than 0.043921 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8509 % Double Excitation Contribution : 6.1491 % ||T1||/||T2|| : 3.9067 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 | | 0.299516 | | 5 2 | 1 1 | 15 | | 0.844102 | | 5 2 | 2 1 | 16 | | -0.352306 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.093096 | | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.080272 | | 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.055277 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.081233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.193753 Printed all double excitations greater than 0.049595 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= 0.918228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.739723 20.128887 2 0.918173 24.984753 Converged root to diff. 0.000055 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.118411411203596 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0008 % Double Excitation Contribution : 3.9992 % ||T1||/||T2|| : 4.8995 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 | | 0.969776 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.051565 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.052684 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.050120 | | 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.042823 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.068147 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.050551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.195960 Printed all double excitations greater than 0.039996 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1942 % Double Excitation Contribution : 4.8058 % ||T1||/||T2|| : 4.4506 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 | | 0.917220 | | 5 2 | 1 1 | 15 | | -0.310033 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.046209 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.055127 | | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.066309 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.051480 | | 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.046544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195135 Printed all double excitations greater than 0.043844 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.739723 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.739542 20.123948 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.739542 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.739541 20.123941 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.297042976337536 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0318 % Double Excitation Contribution : 3.9682 % ||T1||/||T2|| : 4.9194 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 | | 0.969932 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.051431 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.052411 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.049855 | | 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.042547 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.067715 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.050148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.195992 Printed all double excitations greater than 0.039841 ******************************************************************************* -------------------------- 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= 0.941121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7213089746 19.6278156416 2 0.9043069670 24.6074443225 3 0.9405895656 25.5947440521 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.315275246244653 @@ 6 2 -198.132277253841693 @@ 6 3 -198.095994655280606 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7960 % Double Excitation Contribution (+/-): 0.3359 % / 0.8681 % ||T1||/||T2|| : 9.0585 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 | | 0.984690 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.025962 | | 6 1 1 1 | 1 7 2 2 | 8 20 | (+) 4760 | 0.022835 | | 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.027091 | | 5 5 2 5 | 12 9 1 1 | 26 49 | (-) 6344 | 0.022061 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.029961 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.026021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198792 Printed all double excitations greater than 0.021945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6314 % Double Excitation Contribution (+/-): 0.2735 % / 1.0951 % ||T1||/||T2|| : 8.4891 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 | | 0.812640 | | 5 2 | 1 1 | 15 | | -0.545463 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | 0.026040 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | 0.025348 | | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.026462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198627 Printed all double excitations greater than 0.023398 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3282 % Double Excitation Contribution (+/-): 0.3937 % / 1.2782 % ||T1||/||T2|| : 7.6690 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 | | 0.554009 | | 5 2 | 1 1 | 15 | | 0.706188 | | 5 2 | 2 1 | 16 | | -0.397913 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.041542 | | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.038056 | | 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | 0.028464 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.034192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198321 Printed all double excitations greater than 0.025860 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= 0.940590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.721308 19.627776 2 0.904306 24.607411 3 0.940589 25.594718 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.095995613719452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7960 % Double Excitation Contribution (+/-): 0.3359 % / 0.8681 % ||T1||/||T2|| : 9.0585 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 | | 0.984690 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.025962 | | 6 1 1 1 | 1 7 2 2 | 8 20 | (+) 4760 | 0.022835 | | 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.027091 | | 5 5 2 5 | 12 9 1 1 | 26 49 | (-) 6344 | 0.022061 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.029961 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.026021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198792 Printed all double excitations greater than 0.021945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6314 % Double Excitation Contribution (+/-): 0.2735 % / 1.0951 % ||T1||/||T2|| : 8.4891 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 | | 0.812645 | | 5 2 | 1 1 | 15 | | -0.545457 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | 0.026040 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | 0.025348 | | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.026462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198627 Printed all double excitations greater than 0.023398 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3281 % Double Excitation Contribution (+/-): 0.3937 % / 1.2782 % ||T1||/||T2|| : 7.6690 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 | | 0.554002 | | 5 2 | 1 1 | 15 | | 0.706193 | | 5 2 | 2 1 | 16 | | -0.397915 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.041542 | | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.038056 | | 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | 0.028464 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.034193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198321 Printed all double excitations greater than 0.025860 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= 0.904306 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.721264 19.626579 2 0.904279 24.606691 Converged root to diff. 0.000026 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.132304928724295 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7979 % Double Excitation Contribution (+/-): 0.3354 % / 0.8667 % ||T1||/||T2|| : 9.0656 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 | | 0.984703 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.025948 | | 6 1 1 1 | 1 7 2 2 | 8 20 | (+) 4760 | 0.022819 | | 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.027063 | | 5 5 2 5 | 12 9 1 1 | 26 49 | (-) 6344 | 0.022035 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.029925 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.025988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198794 Printed all double excitations greater than 0.021928 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6336 % Double Excitation Contribution (+/-): 0.2730 % / 1.0934 % ||T1||/||T2|| : 8.4963 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 | | 0.812667 | | 5 2 | 1 1 | 15 | | -0.545449 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | 0.026005 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | 0.025316 | | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.026431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198629 Printed all double excitations greater than 0.023378 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.721264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.721048 19.620717 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.721048 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.721048 19.620702 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.315536655903685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8076 % Double Excitation Contribution (+/-): 0.3327 % / 0.8597 % ||T1||/||T2|| : 9.1029 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 | | 0.984752 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.025879 | | 6 1 1 1 | 1 7 2 2 | 8 20 | (+) 4760 | 0.022748 | | 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.026903 | | 5 5 2 5 | 12 9 1 1 | 26 49 | (-) 6344 | 0.021886 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.029716 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.025788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198804 Printed all double excitations greater than 0.021840 ******************************************************************************* -------------------------- 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= 0.985226 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7397996012 20.1309711863 2 0.9182292433 24.9862887324 3 0.9841046490 26.7788497057 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.296784619643461 @@ 7 2 -198.118354977527389 @@ 7 3 -198.052479571869156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9886 % Double Excitation Contribution : 4.0114 % ||T1||/||T2|| : 4.8917 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 | | 0.969715 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.051618 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.052794 | | 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.042934 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.050229 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.050704 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.068313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.195948 Printed all double excitations greater than 0.040057 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1774 % Double Excitation Contribution : 4.8226 % ||T1||/||T2|| : 4.4425 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 | | 0.917114 | | 5 3 | 1 1 | 18 | | -0.310098 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.046244 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.055354 | | 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.046643 | | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.051625 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.066454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195118 Printed all double excitations greater than 0.043921 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8509 % Double Excitation Contribution : 6.1491 % ||T1||/||T2|| : 3.9067 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 | | 0.299525 | | 5 3 | 1 1 | 18 | | 0.844099 | | 5 3 | 2 1 | 19 | | -0.352306 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.093096 | | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.080272 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.081233 | | 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.055277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.193753 Printed all double excitations greater than 0.049595 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= 0.984105 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.739798 20.130920 2 0.918228 24.986248 3 0.984104 26.778836 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 -198.052480067956481 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9886 % Double Excitation Contribution : 4.0114 % ||T1||/||T2|| : 4.8917 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 | | 0.969715 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.051618 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.052794 | | 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.042934 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.050229 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.050704 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.068313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.195948 Printed all double excitations greater than 0.040057 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1774 % Double Excitation Contribution : 4.8226 % ||T1||/||T2|| : 4.4425 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 | | 0.917116 | | 5 3 | 1 1 | 18 | | -0.310091 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.046245 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.055353 | | 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.046643 | | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.051625 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.066454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195118 Printed all double excitations greater than 0.043921 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8509 % Double Excitation Contribution : 6.1491 % ||T1||/||T2|| : 3.9067 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 | | 0.299516 | | 5 3 | 1 1 | 18 | | 0.844102 | | 5 3 | 2 1 | 19 | | -0.352306 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.093096 | | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.080272 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.081233 | | 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.055277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.193753 Printed all double excitations greater than 0.049595 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= 0.918228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.739723 20.128887 2 0.918173 24.984753 Converged root to diff. 0.000055 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.118411411203596 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0008 % Double Excitation Contribution : 3.9992 % ||T1||/||T2|| : 4.8995 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 | | 0.969776 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.051565 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.052684 | | 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.042823 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.050120 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.050551 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.068147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.195960 Printed all double excitations greater than 0.039996 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1942 % Double Excitation Contribution : 4.8058 % ||T1||/||T2|| : 4.4506 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 | | 0.917220 | | 5 3 | 1 1 | 18 | | -0.310033 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.046209 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.055127 | | 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.046544 | | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.051480 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.066309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195135 Printed all double excitations greater than 0.043844 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.739723 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.739542 20.123948 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.739542 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.739541 20.123941 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.297042976337536 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0318 % Double Excitation Contribution : 3.9682 % ||T1||/||T2|| : 4.9194 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 | | 0.969932 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.051431 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.052411 | | 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.042547 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.049855 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.050148 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.067715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.195992 Printed all double excitations greater than 0.039841 ******************************************************************************* -------------------------- 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= 0.941121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7213089746 19.6278156416 2 0.9043069670 24.6074443225 3 0.9405895656 25.5947440521 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.315275246244653 @@ 7 2 -198.132277253841693 @@ 7 3 -198.095994655280606 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7960 % Double Excitation Contribution (+/-): 0.3359 % / 0.8681 % ||T1||/||T2|| : 9.0585 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 | | 0.984690 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.025962 | | 1 1 7 1 | 9 10 1 2 | 50 23 | (+) 6962 | 0.022835 | | 7 5 1 5 | 7 13 1 1 | 7 53 | (-) 8539 | 0.022061 | | 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.027091 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.026021 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.029961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198792 Printed all double excitations greater than 0.021945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6314 % Double Excitation Contribution (+/-): 0.2735 % / 1.0951 % ||T1||/||T2|| : 8.4891 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 | | 0.812640 | | 5 3 | 1 1 | 18 | | -0.545463 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | 0.025348 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | 0.026040 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.026462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198627 Printed all double excitations greater than 0.023398 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3282 % Double Excitation Contribution (+/-): 0.3937 % / 1.2782 % ||T1||/||T2|| : 7.6690 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 | | 0.554009 | | 5 3 | 1 1 | 18 | | 0.706188 | | 5 3 | 2 1 | 19 | | -0.397913 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.041542 | | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.038056 | | 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | 0.028464 | | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.034192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198321 Printed all double excitations greater than 0.025860 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= 0.940590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.721308 19.627776 2 0.904306 24.607411 3 0.940589 25.594718 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.095995613719452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7960 % Double Excitation Contribution (+/-): 0.3359 % / 0.8681 % ||T1||/||T2|| : 9.0585 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 | | 0.984690 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.025962 | | 1 1 7 1 | 9 10 1 2 | 50 23 | (+) 6962 | 0.022835 | | 7 5 1 5 | 7 13 1 1 | 7 53 | (-) 8539 | 0.022061 | | 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.027091 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.026021 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.029961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198792 Printed all double excitations greater than 0.021945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6314 % Double Excitation Contribution (+/-): 0.2735 % / 1.0951 % ||T1||/||T2|| : 8.4891 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 | | 0.812645 | | 5 3 | 1 1 | 18 | | -0.545457 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | 0.025348 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | 0.026040 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.026462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198627 Printed all double excitations greater than 0.023398 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3281 % Double Excitation Contribution (+/-): 0.3937 % / 1.2782 % ||T1||/||T2|| : 7.6690 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 | | 0.554002 | | 5 3 | 1 1 | 18 | | 0.706193 | | 5 3 | 2 1 | 19 | | -0.397915 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.041542 | | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.038056 | | 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | 0.028464 | | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.034193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198321 Printed all double excitations greater than 0.025860 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= 0.904306 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.721264 19.626579 2 0.904279 24.606691 Converged root to diff. 0.000026 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.132304928724295 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7979 % Double Excitation Contribution (+/-): 0.3354 % / 0.8667 % ||T1||/||T2|| : 9.0656 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 | | 0.984703 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.025948 | | 1 1 7 1 | 9 10 1 2 | 50 23 | (+) 6962 | 0.022819 | | 7 5 1 5 | 7 13 1 1 | 7 53 | (-) 8539 | 0.022035 | | 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.027063 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.025988 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.029925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198794 Printed all double excitations greater than 0.021928 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6336 % Double Excitation Contribution (+/-): 0.2730 % / 1.0934 % ||T1||/||T2|| : 8.4963 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 | | 0.812667 | | 5 3 | 1 1 | 18 | | -0.545449 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | 0.025316 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | 0.026005 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.026431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198629 Printed all double excitations greater than 0.023378 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.721264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.721048 19.620717 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.721048 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.721048 19.620702 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.315536655903685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8076 % Double Excitation Contribution (+/-): 0.3327 % / 0.8597 % ||T1||/||T2|| : 9.1029 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 | | 0.984752 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.025879 | | 1 1 7 1 | 9 10 1 2 | 50 23 | (+) 6962 | 0.022748 | | 7 5 1 5 | 7 13 1 1 | 7 53 | (-) 8539 | 0.021886 | | 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.026903 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.025788 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.029716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198804 Printed all double excitations greater than 0.021840 ******************************************************************************* -------------------------- 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= 1.461249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8534456066 23.2234363029 2 0.8549388998 23.2640708783 3 1.3244457742 36.0400028276 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.183138614254176 @@ 8 2 -198.181645321038189 @@ 8 3 -197.712138446609174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2662 % Double Excitation Contribution : 3.7338 % ||T1||/||T2|| : 5.0776 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 | | 0.691607 | | 3 6 | 1 1 | 24 | | 0.691607 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.043209 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.043209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.196231 Printed all double excitations greater than 0.038646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4430 % Double Excitation Contribution : 3.5570 % ||T1||/||T2|| : 5.2071 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 | | 0.691979 | | 3 6 | 1 1 | 24 | | -0.691979 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.042555 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.042555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196411 Printed all double excitations greater than 0.037720 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.0400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0816 % Double Excitation Contribution : 99.9184 % ||T1||/||T2|| : 0.0286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.019730 | | 3 6 | 1 1 | 24 | | 0.019731 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | -0.593886 | | 1 8 6 6 | 4 2 1 1 | 42 39 | 4647 | 0.327686 | | 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | -0.593877 | | 4 5 6 6 | 1 5 1 1 | 39 42 | 7722 | 0.327682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.005712 Printed all double excitations greater than 0.199918 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.324446 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.853261 23.218411 2 0.854746 23.258814 3 1.330129 36.194647 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.330129 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.853271 23.218680 2 0.854754 23.259029 3 1.329902 36.188463 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.329902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.853270 23.218669 2 0.854753 23.259017 3 1.329911 36.188711 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.706673526156635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2935 % Double Excitation Contribution : 3.7065 % ||T1||/||T2|| : 5.0970 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 | | 0.691710 | | 3 6 | 1 1 | 24 | | 0.691708 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.042958 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.042958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196258 Printed all double excitations greater than 0.038505 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4676 % Double Excitation Contribution : 3.5324 % ||T1||/||T2|| : 5.2258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.692069 | | 3 6 | 1 1 | 24 | | -0.692069 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.042313 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.042313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.196436 Printed all double excitations greater than 0.037590 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.1887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0808 % Double Excitation Contribution : 99.9192 % ||T1||/||T2|| : 0.0284 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 | | 0.019629 | | 3 6 | 1 1 | 24 | | 0.019630 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | -0.591880 | | 1 8 6 6 | 4 2 1 1 | 42 39 | 4647 | 0.330656 | | 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | -0.591875 | | 4 5 6 6 | 1 5 1 1 | 39 42 | 7722 | 0.330654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.005685 Printed all double excitations greater than 0.199919 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= 0.854753 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.852770 23.205045 2 0.854234 23.244886 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= 0.854234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.852769 23.205027 2 0.854233 23.244867 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.182351059272008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3725 % Double Excitation Contribution : 3.6275 % ||T1||/||T2|| : 5.1543 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 | | 0.692003 | | 3 6 | 1 1 | 24 | | 0.692003 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.042234 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.042234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196339 Printed all double excitations greater than 0.038092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5425 % Double Excitation Contribution : 3.4575 % ||T1||/||T2|| : 5.2842 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 | | 0.692348 | | 3 6 | 1 1 | 24 | | -0.692348 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.041583 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.041583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.196512 Printed all double excitations greater than 0.037189 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.852769 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.852767 23.204976 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.183817021284995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3725 % Double Excitation Contribution : 3.6275 % ||T1||/||T2|| : 5.1543 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 | | 0.692003 | | 3 6 | 1 1 | 24 | | 0.692003 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.042234 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.042234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196339 Printed all double excitations greater than 0.038092 ******************************************************************************* -------------------------- 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= 1.447658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8334038918 22.6780735023 2 0.8560668357 23.2947635755 3 1.2601747908 34.2911004053 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.203180329014259 @@ 8 2 -198.180517385136795 @@ 8 3 -197.776409429987865 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8791 % Double Excitation Contribution (+/-): 0.2931 % / 0.8278 % ||T1||/||T2|| : 9.3923 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 | | 0.699096 | | 3 6 | 1 1 | 24 | | 0.699095 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.008010 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.008010 | | 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | -0.004696 | | 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | -0.004696 | | 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.006894 | | 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | 0.006893 | | 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.018589 | | 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.018590 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.006448 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.006056 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.006448 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.006056 | | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.009216 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.009217 | | 1 3 5 2 | 10 4 1 1 | 52 10 | (-) 673 | -0.004412 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.005675 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.006939 | | 2 3 6 2 | 4 4 1 1 | 59 10 | (-) 680 | -0.004412 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.005675 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.006939 | | 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.008652 | | 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006461 | | 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.006461 | | 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008652 | | 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007297 | | 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007297 | | 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.011109 | | 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.007349 | | 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.015273 | | 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.004374 | | 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.009071 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.006913 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.007460 | | 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.007349 | | 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.004835 | | 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.004835 | | 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.011109 | | 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005127 | | 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005127 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.006913 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.007460 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007423 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.009071 | | 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.004376 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.009884 | | 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.016525 | | 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006186 | | 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005709 | | 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.006677 | | 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005526 | | 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.006296 | | 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.007334 | | 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.006205 | | 1 7 6 5 | 4 2 1 1 | 42 32 | (-) 4269 | -0.004478 | | 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | 0.005022 | | 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005768 | | 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.007655 | | 5 8 2 6 | 5 2 1 1 | 19 39 | (-) 4624 | 0.004728 | | 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.005947 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.004826 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.006119 | | 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | 0.007955 | | 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | -0.005766 | | 5 5 2 7 | 4 1 1 1 | 18 41 | (+) 4731 | 0.004350 | | 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.004376 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.009884 | | 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.016525 | | 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.006186 | | 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.006677 | | 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005526 | | 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005709 | | 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.007334 | | 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.006205 | | 4 6 6 5 | 1 2 1 1 | 39 32 | (-) 7182 | -0.004478 | | 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.005022 | | 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.006296 | | 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.007655 | | 8 5 2 6 | 2 5 1 1 | 16 42 | (-) 7699 | 0.004728 | | 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005947 | | 8 5 2 6 | 1 7 1 1 | 15 44 | (+) 7806 | -0.004350 | | 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005768 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.004826 | | 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.006119 | | 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | 0.005766 | | 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007423 | | 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.005675 | | 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.013463 | | 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.008430 | | 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.004374 | | 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | 0.005580 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.005404 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.011065 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006836 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007909 | | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.020921 | | 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.015437 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.015273 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.017530 | | 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.004374 | | 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005222 | | 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.005675 | | 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.015438 | | 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.008430 | | 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.004374 | | 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.005580 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005404 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.011065 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | 0.006836 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | -0.007909 | | 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005222 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.017530 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.020921 | | 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.013463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198876 Printed all double excitations greater than 0.004235 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7452 % Double Excitation Contribution (+/-): 0.3381 % / 0.9167 % ||T1||/||T2|| : 8.8708 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 | | 0.700162 | | 3 6 | 1 1 | 24 | | -0.700162 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.008032 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.008032 | | 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | 0.004741 | | 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | -0.004741 | | 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | -0.006860 | | 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | 0.006860 | | 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | 0.018775 | | 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.018775 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | -0.006934 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | -0.006673 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.006934 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.006673 | | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | -0.009342 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.009342 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.005879 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.007404 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.005880 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.007404 | | 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | 0.008943 | | 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006605 | | 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | 0.006605 | | 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008943 | | 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | 0.007803 | | 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007803 | | 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | 0.013869 | | 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.008826 | | 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.016235 | | 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.005102 | | 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | -0.009202 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.007466 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.007455 | | 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | 0.008826 | | 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | 0.005456 | | 6 6 2 7 | 5 1 1 1 | 33 31 | (+) 2103 | -0.004783 | | 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.005456 | | 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.013869 | | 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005264 | | 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | 0.005264 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | -0.007466 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | -0.007455 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007553 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.009202 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | 0.010027 | | 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | -0.016593 | | 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006398 | | 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005781 | | 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.006799 | | 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005781 | | 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.005233 | | 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.007841 | | 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.006607 | | 1 7 6 5 | 4 2 1 1 | 42 32 | (-) 4269 | -0.004985 | | 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | 0.005233 | | 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | -0.005888 | | 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | -0.007036 | | 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | -0.005888 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.010897 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.007467 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | 0.012980 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | -0.011574 | | 1 8 6 6 | 3 3 1 1 | 41 40 | (+) 4700 | -0.004878 | | 1 8 6 6 | 3 3 1 1 | 41 40 | (-) 4700 | 0.004963 | | 1 8 6 6 | 4 3 1 1 | 42 40 | (+) 4701 | 0.005130 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.010027 | | 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.016593 | | 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | 0.006398 | | 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | -0.006799 | | 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | -0.005781 | | 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | 0.005781 | | 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | -0.007841 | | 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | -0.006607 | | 4 6 6 5 | 1 2 1 1 | 39 32 | (-) 7182 | 0.004985 | | 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | 0.005233 | | 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | 0.005233 | | 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.007036 | | 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005888 | | 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005888 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.007467 | | 3 5 5 6 | 7 6 1 1 | 38 43 | (-) 7775 | -0.004963 | | 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.011574 | | 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | 0.007553 | | 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | -0.005705 | | 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | -0.013451 | | 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | -0.008440 | | 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | -0.004496 | | 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.005671 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | 0.005314 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | -0.011319 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | -0.006745 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | 0.007855 | | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.021384 | | 3 5 6 5 | 6 6 1 1 | 29 46 | (+) 10079 | -0.004783 | | 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | -0.018493 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | 0.016235 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.017991 | | 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | 0.005102 | | 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | -0.005282 | | 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.005705 | | 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.018493 | | 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.008440 | | 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.004496 | | 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.005671 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005314 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.011319 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | 0.006745 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | -0.007855 | | 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005282 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.017991 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.021384 | | 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.013451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.198741 Printed all double excitations greater than 0.004481 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.2911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0718 % Double Excitation Contribution (+/-): 28.5526 % / 71.3756 % ||T1||/||T2|| : 0.0268 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 | | -0.016598 | | 2 7 | 2 1 | 32 | | 0.007092 | | 3 6 | 1 1 | 24 | | 0.016598 | | 3 6 | 2 1 | 25 | | -0.007092 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.445203 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.499571 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | -0.260480 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | -0.286294 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.499580 | | 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.286293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.005358 Printed all double excitations greater than 0.199928 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.260175 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.833132 22.670664 2 0.855816 23.287944 3 1.268515 34.518054 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.268515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.833154 22.671282 2 0.855840 23.288584 3 1.268164 34.508488 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.268164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.833153 22.671256 2 0.855839 23.288557 3 1.268178 34.508892 Converged root to diff. -0.000015 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.768405737954765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8901 % Double Excitation Contribution (+/-): 0.2903 % / 0.8196 % ||T1||/||T2|| : 9.4393 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 | | 0.699141 | | 3 6 | 1 1 | 24 | | 0.699141 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.007994 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.007994 | | 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | -0.004692 | | 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | -0.004692 | | 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.006886 | | 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | 0.006886 | | 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.018532 | | 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.018532 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.006416 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.006027 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.006416 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.006027 | | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.009170 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.009170 | | 1 3 5 2 | 10 4 1 1 | 52 10 | (-) 673 | -0.004414 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.005630 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.006893 | | 2 3 6 2 | 4 4 1 1 | 59 10 | (-) 680 | -0.004414 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.005630 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.006893 | | 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.008622 | | 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006432 | | 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.006432 | | 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008622 | | 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007264 | | 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007264 | | 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.011024 | | 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.007274 | | 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.015085 | | 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.004377 | | 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.009052 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.006896 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.007442 | | 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.007274 | | 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.004820 | | 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.004820 | | 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.011024 | | 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005127 | | 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005127 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.006896 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.007442 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007412 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.009052 | | 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.004365 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.009831 | | 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.016467 | | 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006176 | | 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005698 | | 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.006639 | | 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005514 | | 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.006286 | | 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.007290 | | 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.006158 | | 1 7 6 5 | 4 2 1 1 | 42 32 | (-) 4269 | -0.004458 | | 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | 0.005013 | | 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005752 | | 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.007576 | | 5 8 2 6 | 5 2 1 1 | 19 39 | (-) 4624 | 0.004687 | | 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.005930 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.004753 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.006065 | | 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | 0.007934 | | 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | -0.005753 | | 5 5 2 7 | 4 1 1 1 | 18 41 | (+) 4731 | 0.004334 | | 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.004365 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.009831 | | 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.016467 | | 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.006176 | | 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.006639 | | 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005514 | | 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005698 | | 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.007290 | | 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.006158 | | 4 6 6 5 | 1 2 1 1 | 39 32 | (-) 7182 | -0.004458 | | 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.005013 | | 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.006286 | | 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.007576 | | 8 5 2 6 | 2 5 1 1 | 16 42 | (-) 7699 | 0.004687 | | 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005930 | | 8 5 2 6 | 1 7 1 1 | 15 44 | (+) 7806 | -0.004334 | | 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005752 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.004753 | | 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.006065 | | 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | 0.005753 | | 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007412 | | 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.005657 | | 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.013353 | | 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.008395 | | 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.004341 | | 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | 0.005570 | | 6 5 3 5 | 4 4 1 1 | 17 44 | (-) 9993 | -0.004224 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.005343 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.010975 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006792 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007859 | | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.020749 | | 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.015323 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.015085 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.017370 | | 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.004377 | | 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005226 | | 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.005657 | | 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.015323 | | 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.008395 | | 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.004341 | | 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.005570 | | 7 6 2 6 | 6 3 1 1 | 12 57 | (-) 10469 | 0.004224 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005343 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.010975 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | 0.006792 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | -0.007859 | | 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005226 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.017370 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.020749 | | 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.013353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198887 Printed all double excitations greater than 0.004214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7591 % Double Excitation Contribution (+/-): 0.3340 % / 0.9069 % ||T1||/||T2|| : 8.9213 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 | | 0.700216 | | 3 6 | 1 1 | 24 | | -0.700216 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.008014 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.008014 | | 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | 0.004737 | | 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | -0.004737 | | 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | -0.006852 | | 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | 0.006852 | | 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | 0.018714 | | 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.018714 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | -0.006901 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | -0.006641 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.006901 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.006641 | | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | -0.009293 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.009293 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.005831 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.007353 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.005831 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.007353 | | 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | 0.008912 | | 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006576 | | 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | 0.006576 | | 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008912 | | 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | 0.007768 | | 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007768 | | 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | 0.013780 | | 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.008750 | | 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.016033 | | 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.005105 | | 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | -0.009180 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.007445 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.007435 | | 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | 0.008750 | | 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | 0.005439 | | 6 6 2 7 | 5 1 1 1 | 33 31 | (+) 2103 | -0.004765 | | 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.005439 | | 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.013780 | | 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005264 | | 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | 0.005264 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | -0.007445 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | -0.007435 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007540 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.009180 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | 0.009972 | | 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | -0.016530 | | 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006388 | | 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005770 | | 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.006759 | | 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005770 | | 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.005225 | | 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.007793 | | 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.006558 | | 1 7 6 5 | 4 2 1 1 | 42 32 | (-) 4269 | -0.004963 | | 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | 0.005225 | | 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | -0.005876 | | 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | -0.006963 | | 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | -0.005876 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.010650 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.007276 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | 0.012827 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | -0.011441 | | 1 8 6 6 | 3 3 1 1 | 41 40 | (+) 4700 | -0.004796 | | 1 8 6 6 | 3 3 1 1 | 41 40 | (-) 4700 | 0.004895 | | 1 8 6 6 | 4 3 1 1 | 42 40 | (+) 4701 | 0.005077 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.009972 | | 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.016530 | | 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | 0.006388 | | 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | -0.006759 | | 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | -0.005770 | | 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | 0.005770 | | 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | -0.007793 | | 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | -0.006558 | | 4 6 6 5 | 1 2 1 1 | 39 32 | (-) 7182 | 0.004963 | | 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | 0.005225 | | 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | 0.005225 | | 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.006963 | | 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005876 | | 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005876 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.007276 | | 3 5 5 6 | 7 6 1 1 | 38 43 | (-) 7775 | -0.004895 | | 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.011441 | | 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | 0.007540 | | 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | -0.005687 | | 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | -0.013341 | | 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | -0.008406 | | 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | -0.004462 | | 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.005661 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | 0.005250 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | -0.011226 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | -0.006702 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | 0.007805 | | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.021206 | | 3 5 6 5 | 6 6 1 1 | 29 46 | (+) 10079 | -0.004765 | | 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | -0.018371 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | 0.016033 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.017825 | | 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | 0.005105 | | 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | -0.005285 | | 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.005687 | | 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.018371 | | 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.008406 | | 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.004462 | | 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.005661 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005250 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.011226 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | 0.006702 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | -0.007805 | | 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005285 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.017825 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.021206 | | 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.013341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.198755 Printed all double excitations greater than 0.004456 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.5089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0723 % Double Excitation Contribution (+/-): 28.3419 % / 71.5859 % ||T1||/||T2|| : 0.0269 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 | | -0.016543 | | 2 7 | 2 1 | 32 | | 0.007276 | | 3 6 | 1 1 | 24 | | 0.016543 | | 3 6 | 2 1 | 25 | | -0.007276 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.441076 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.498069 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | -0.262922 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | -0.289955 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.498072 | | 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.289956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.005376 Printed all double excitations greater than 0.199928 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= 0.855839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.832674 22.658226 2 0.855394 23.276450 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= 0.855394 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.832674 22.658200 2 0.855393 23.276423 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.181191401592741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9104 % Double Excitation Contribution (+/-): 0.2850 % / 0.8045 % ||T1||/||T2|| : 9.5279 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 | | 0.699222 | | 3 6 | 1 1 | 24 | | 0.699222 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.007959 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.007959 | | 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | -0.004684 | | 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | -0.004684 | | 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.006869 | | 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | 0.006869 | | 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.018422 | | 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.018422 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.006352 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.005967 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.006352 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.005967 | | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.009083 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.009083 | | 1 3 5 2 | 10 4 1 1 | 52 10 | (-) 673 | -0.004416 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.005542 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.006803 | | 2 3 6 2 | 4 4 1 1 | 59 10 | (-) 680 | -0.004416 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.005542 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.006803 | | 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.008565 | | 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006378 | | 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.006378 | | 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008565 | | 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007203 | | 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007203 | | 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.010875 | | 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.007146 | | 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.014747 | | 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.004381 | | 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.009010 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.006857 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.007402 | | 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.007146 | | 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.004788 | | 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.004788 | | 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.010875 | | 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005128 | | 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005128 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.006857 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.007402 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007388 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.009010 | | 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.004342 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.009732 | | 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.016354 | | 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006156 | | 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005676 | | 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.006569 | | 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005491 | | 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.006266 | | 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.007213 | | 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.006074 | | 1 7 6 5 | 4 2 1 1 | 42 32 | (-) 4269 | -0.004422 | | 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | 0.004995 | | 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005721 | | 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.007438 | | 5 8 2 6 | 5 2 1 1 | 19 39 | (-) 4624 | 0.004615 | | 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.005896 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.004563 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.005926 | | 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | 0.007893 | | 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | -0.005727 | | 5 5 2 7 | 4 1 1 1 | 18 41 | (+) 4731 | 0.004305 | | 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.004342 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.009732 | | 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.016354 | | 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.006156 | | 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.006569 | | 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005491 | | 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005676 | | 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.007213 | | 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.006074 | | 4 6 6 5 | 1 2 1 1 | 39 32 | (-) 7182 | -0.004422 | | 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.004995 | | 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.006266 | | 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.007438 | | 8 5 2 6 | 2 5 1 1 | 16 42 | (-) 7699 | 0.004615 | | 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005896 | | 8 5 2 6 | 1 7 1 1 | 15 44 | (+) 7806 | -0.004305 | | 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005721 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.004563 | | 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.005926 | | 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | 0.005727 | | 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007388 | | 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.005622 | | 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.013157 | | 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.008335 | | 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.004280 | | 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | 0.005552 | | 6 5 3 5 | 4 4 1 1 | 17 44 | (-) 9993 | -0.004212 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.005237 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.010816 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006715 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007772 | | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.020440 | | 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.015120 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.014747 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.017082 | | 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.004381 | | 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005230 | | 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.005622 | | 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.015120 | | 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.008335 | | 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.004280 | | 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.005552 | | 7 6 2 6 | 6 3 1 1 | 12 57 | (-) 10469 | 0.004212 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005237 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.010816 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | 0.006715 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | -0.007772 | | 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005230 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.017082 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.020440 | | 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.013157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198907 Printed all double excitations greater than 0.004175 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7844 % Double Excitation Contribution (+/-): 0.3265 % / 0.8891 % ||T1||/||T2|| : 9.0148 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.700314 | | 3 6 | 1 1 | 24 | | -0.700314 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.007979 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.007979 | | 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | 0.004729 | | 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | -0.004729 | | 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | -0.006835 | | 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | 0.006835 | | 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | 0.018597 | | 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.018597 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | -0.006836 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | -0.006580 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.006836 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.006580 | | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | -0.009201 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.009201 | | 1 3 5 2 | 10 4 1 1 | 52 10 | (-) 673 | 0.004420 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.005740 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.007259 | | 2 3 6 2 | 4 4 1 1 | 59 10 | (-) 680 | -0.004420 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.005740 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.007259 | | 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | 0.008856 | | 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006522 | | 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | 0.006522 | | 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008856 | | 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | 0.007702 | | 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007702 | | 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | 0.013618 | | 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.008611 | | 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.015670 | | 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.005109 | | 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | -0.009137 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.007403 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.007397 | | 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | 0.008611 | | 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | 0.005405 | | 6 6 2 7 | 5 1 1 1 | 33 31 | (+) 2103 | -0.004730 | | 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.005405 | | 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.013618 | | 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005264 | | 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | 0.005264 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | -0.007403 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | -0.007397 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007515 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.009137 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | 0.009868 | | 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | -0.016412 | | 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006368 | | 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005748 | | 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.006685 | | 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005748 | | 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.005208 | | 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.007704 | | 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.006468 | | 1 7 6 5 | 4 2 1 1 | 42 32 | (-) 4269 | -0.004922 | | 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | 0.005208 | | 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | -0.005851 | | 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | -0.006830 | | 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | -0.005851 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.010227 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.006952 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | 0.012541 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | -0.011200 | | 1 8 6 6 | 3 3 1 1 | 41 40 | (+) 4700 | -0.004654 | | 1 8 6 6 | 3 3 1 1 | 41 40 | (-) 4700 | 0.004766 | | 1 8 6 6 | 4 3 1 1 | 42 40 | (+) 4701 | 0.004982 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.009868 | | 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.016412 | | 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | 0.006368 | | 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | -0.006685 | | 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | -0.005748 | | 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | 0.005748 | | 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | -0.007704 | | 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | -0.006468 | | 4 6 6 5 | 1 2 1 1 | 39 32 | (-) 7182 | 0.004922 | | 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | 0.005208 | | 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | 0.005208 | | 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.006830 | | 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005851 | | 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005851 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.006952 | | 3 5 5 6 | 7 6 1 1 | 38 43 | (-) 7775 | -0.004766 | | 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.011200 | | 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | 0.007515 | | 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | -0.005653 | | 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | -0.013140 | | 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | -0.008344 | | 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.005642 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | 0.005137 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | -0.011057 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | -0.006622 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | 0.007714 | | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.020882 | | 3 5 6 5 | 6 6 1 1 | 29 46 | (+) 10079 | -0.004730 | | 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | -0.018147 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | 0.015670 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.017523 | | 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | 0.005109 | | 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | -0.005289 | | 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.005653 | | 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.018147 | | 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.008344 | | 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.005642 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005137 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.011057 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | 0.006622 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | -0.007714 | | 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005289 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.017523 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.020882 | | 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.013140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.198781 Printed all double excitations greater than 0.004410 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.832674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.832652 22.657606 Converged root to diff. 0.000022 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.203932509337250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9113 % Double Excitation Contribution (+/-): 0.2848 % / 0.8039 % ||T1||/||T2|| : 9.5319 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 | | 0.699226 | | 3 6 | 1 1 | 24 | | 0.699226 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.007956 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.007956 | | 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | -0.004684 | | 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | -0.004684 | | 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.006868 | | 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | 0.006868 | | 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.018417 | | 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.018417 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.006348 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.005964 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.006348 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.005964 | | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.009080 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.009080 | | 1 3 5 2 | 10 4 1 1 | 52 10 | (-) 673 | -0.004416 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.005538 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.006799 | | 2 3 6 2 | 4 4 1 1 | 59 10 | (-) 680 | -0.004416 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.005538 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.006799 | | 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.008560 | | 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006373 | | 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.006373 | | 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008560 | | 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007199 | | 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007199 | | 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.010868 | | 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.007141 | | 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.014735 | | 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.004381 | | 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.009007 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.006855 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.007400 | | 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.007141 | | 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.004786 | | 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.004786 | | 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.010868 | | 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005129 | | 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005129 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.006855 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.007400 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007386 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.009007 | | 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.004341 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.009728 | | 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.016348 | | 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006155 | | 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005674 | | 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.006564 | | 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005490 | | 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.006265 | | 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.007210 | | 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.006070 | | 1 7 6 5 | 4 2 1 1 | 42 32 | (-) 4269 | -0.004421 | | 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | 0.004994 | | 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005719 | | 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.007435 | | 5 8 2 6 | 5 2 1 1 | 19 39 | (-) 4624 | 0.004612 | | 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.005894 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.004556 | | 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.005921 | | 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | 0.007890 | | 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | -0.005725 | | 5 5 2 7 | 4 1 1 1 | 18 41 | (+) 4731 | 0.004303 | | 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.004341 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.009728 | | 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.016348 | | 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.006155 | | 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.006564 | | 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005490 | | 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005674 | | 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.007210 | | 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.006070 | | 4 6 6 5 | 1 2 1 1 | 39 32 | (-) 7182 | -0.004421 | | 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.004994 | | 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.006265 | | 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.007435 | | 8 5 2 6 | 2 5 1 1 | 16 42 | (-) 7699 | 0.004612 | | 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005894 | | 8 5 2 6 | 1 7 1 1 | 15 44 | (+) 7806 | -0.004303 | | 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005719 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.004556 | | 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.005921 | | 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | 0.005725 | | 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007386 | | 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.005620 | | 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.013147 | | 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.008332 | | 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.004276 | | 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | 0.005551 | | 6 5 3 5 | 4 4 1 1 | 17 44 | (-) 9993 | -0.004211 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.005232 | | 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.010809 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006710 | | 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007766 | | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.020430 | | 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.015109 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.014735 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.017072 | | 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.004381 | | 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005230 | | 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.005620 | | 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.015109 | | 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.008332 | | 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.004276 | | 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.005551 | | 7 6 2 6 | 6 3 1 1 | 12 57 | (-) 10469 | 0.004211 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005232 | | 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.010809 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | 0.006710 | | 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | -0.007766 | | 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005230 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.017072 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.020430 | | 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.013147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198908 Printed all double excitations greater than 0.004174 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.5351673095 Total MP2 energy: -199.0186720155 Total CC2 energy: -199.0211501014 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.0370821 | 28.22044 | 227613.208 | 97.50 | | ^1Ag | 2 | 1.1155357 | 30.35527 | 244831.782 | 96.60 | | ^1Ag | 3 | 1.1859767 | 32.27207 | 260291.792 | 97.01 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9654320 | 26.27074 | 211887.828 | 99.33 | | ^3Ag | 2 | 1.0093051 | 27.46459 | 221516.860 | 99.14 | | ^3Ag | 3 | 1.1346965 | 30.87666 | 249037.086 | 99.00 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5691940 | 15.48856 | 124923.644 | 97.44 | | ^1B3u | 2 | 0.8960976 | 24.38406 | 196670.689 | 96.86 | | ^1B3u | 3 | 1.1659528 | 31.72719 | 255897.069 | 95.70 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5133166 | 13.96806 | 112659.972 | 99.17 | | ^3B3u | 2 | 0.8655636 | 23.55318 | 189969.241 | 98.94 | | ^3B3u | 3 | 1.1322280 | 30.80949 | 248495.323 | 98.59 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5691940 | 15.48856 | 124923.644 | 97.44 | | ^1B2u | 2 | 0.8960976 | 24.38406 | 196670.689 | 96.86 | | ^1B2u | 3 | 1.1659528 | 31.72719 | 255897.069 | 95.70 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5133166 | 13.96806 | 112659.972 | 99.17 | | ^3B2u | 2 | 0.8655636 | 23.55318 | 189969.241 | 98.94 | | ^3B2u | 3 | 1.1322280 | 30.80949 | 248495.323 | 98.59 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0333559 | 28.11904 | 226795.399 | 97.33 | | ^1B1g | 2 | 1.0370823 | 28.22044 | 227613.248 | 97.14 | | ^1B1g | 3 | 1.2708700 | 34.58213 | 278923.728 | 95.72 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0093048 | 27.46458 | 221516.790 | 99.14 | | ^3B1g | 2 | 1.0344218 | 28.14805 | 227029.337 | 99.02 | | ^3B1g | 3 | 1.2581191 | 34.23516 | 276125.223 | 98.44 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8495969 | 23.11871 | 186464.959 | 97.21 | | ^1B1u | 2 | 0.8849578 | 24.08093 | 194225.782 | 96.87 | | ^1B1u | 3 | 1.0221179 | 27.81324 | 224328.951 | 96.95 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7969649 | 21.68652 | 174913.582 | 99.20 | | ^3B1u | 2 | 0.8291931 | 22.56349 | 181986.845 | 99.08 | | ^3B1u | 3 | 0.9144848 | 24.88440 | 200706.207 | 99.27 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.7358343 | 20.02307 | 161496.957 | 96.96 | | ^1B2g | 2 | 0.9173828 | 24.96325 | 201342.239 | 96.79 | | ^1B2g | 3 | 0.9866869 | 26.84912 | 216552.740 | 96.42 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.7169459 | 19.50909 | 157351.442 | 99.00 | | ^3B2g | 2 | 0.9039925 | 24.59889 | 198403.412 | 99.00 | | ^3B2g | 3 | 0.9412835 | 25.61363 | 206587.843 | 98.83 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.7358343 | 20.02307 | 161496.957 | 96.96 | | ^1B3g | 2 | 0.9173828 | 24.96325 | 201342.239 | 96.79 | | ^1B3g | 3 | 0.9866869 | 26.84912 | 216552.740 | 96.42 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.7169459 | 19.50909 | 157351.442 | 99.00 | | ^3B3g | 2 | 0.9039925 | 24.59889 | 198403.412 | 99.00 | | ^3B3g | 3 | 0.9412835 | 25.61363 | 206587.843 | 98.83 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.8495967 | 23.11870 | 186464.921 | 97.21 | | ^1Au | 2 | 0.8509641 | 23.15591 | 186765.024 | 97.31 | | ^1Au | 3 | 1.4582683 | 39.68150 | 320052.903 | 95.68 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.8291939 | 22.56351 | 181987.022 | 99.08 | | ^3Au | 2 | 0.8522700 | 23.19145 | 187051.646 | 99.00 | | ^3Au | 3 | 1.4452136 | 39.32626 | 317187.711 | 98.44 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.9840680074 2 ^1Ag -197.9056144113 3 ^1Ag -197.8351734229 1 ^3Ag -198.0557181110 2 ^3Ag -198.0118450133 3 ^3Ag -197.8864536353 1 ^1B3u -198.4519560938 2 ^1B3u -198.1250525005 3 ^1B3u -197.8551972535 1 ^3B3u -198.5078334965 2 ^3B3u -198.1555865427 3 ^3B3u -197.8889220890 1 ^1B2u -198.4519560938 2 ^1B2u -198.1250525005 3 ^1B2u -197.8551972535 1 ^3B2u -198.5078334965 2 ^3B2u -198.1555865427 3 ^3B2u -197.8889220890 1 ^1B1g -197.9877942206 2 ^1B1g -197.9840678255 3 ^1B1g -197.7502800759 1 ^3B1g -198.0118453340 2 ^3B1g -197.9867283193 3 ^3B1g -197.7630310025 1 ^1B1u -198.1715532290 2 ^1B1u -198.1361923162 3 ^1B1u -197.9990321839 1 ^3B1u -198.2241851761 2 ^3B1u -198.1919570147 3 ^3B1u -198.1066653273 1 ^1B2g -198.2853158144 2 ^1B2g -198.1037673498 3 ^1B2g -198.0344632072 1 ^3B2g -198.3042041718 2 ^3B2g -198.1171576319 3 ^3B2g -198.0798666188 1 ^1B3g -198.2853158144 2 ^1B3g -198.1037673498 3 ^1B3g -198.0344632072 1 ^3B3g -198.3042041718 2 ^3B3g -198.1171576319 3 ^3B3g -198.0798666188 1 ^1Au -198.1715534004 2 ^1Au -198.1701860297 3 ^1Au -197.5628817621 1 ^3Au -198.1919562101 2 ^3Au -198.1688800845 3 ^3Au -197.5759365367 Total SCF energy: -198.5351673095 Total RSTAR energy: -199.0211501014 Total CCSD energy: -199.0254135391 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.0373071 | 28.22656 | 227662.596 | 97.02 | | ^1Ag | 2 | 1.1198834 | 30.47358 | 245785.998 | 95.80 | | ^1Ag | 3 | 1.1879940 | 32.32696 | 260734.541 | 96.73 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9651876 | 26.26409 | 211834.191 | 99.35 | | ^3Ag | 2 | 1.0104301 | 27.49520 | 221763.767 | 99.16 | | ^3Ag | 3 | 1.1348043 | 30.87960 | 249060.762 | 99.00 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5711349 | 15.54137 | 125349.610 | 97.20 | | ^1B3u | 2 | 0.8976189 | 24.42545 | 197004.570 | 96.42 | | ^1B3u | 3 | 1.1686333 | 31.80013 | 256485.367 | 95.17 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5132741 | 13.96690 | 112650.645 | 99.14 | | ^3B3u | 2 | 0.8661903 | 23.57024 | 190106.784 | 98.89 | | ^3B3u | 3 | 1.1332826 | 30.83819 | 248726.774 | 98.49 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5711349 | 15.54137 | 125349.610 | 97.20 | | ^1B2u | 2 | 0.8976189 | 24.42545 | 197004.570 | 96.42 | | ^1B2u | 3 | 1.1686333 | 31.80013 | 256485.367 | 95.17 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5132741 | 13.96690 | 112650.645 | 99.14 | | ^3B2u | 2 | 0.8661903 | 23.57024 | 190106.784 | 98.89 | | ^3B2u | 3 | 1.1332826 | 30.83819 | 248726.774 | 98.49 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0349567 | 28.16260 | 227146.730 | 97.14 | | ^1B1g | 2 | 1.0373072 | 28.22657 | 227662.624 | 96.55 | | ^1B1g | 3 | 1.2729427 | 34.63853 | 279378.632 | 94.22 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0104285 | 27.49516 | 221763.418 | 99.16 | | ^3B1g | 2 | 1.0343794 | 28.14690 | 227020.037 | 98.93 | | ^3B1g | 3 | 1.2627890 | 34.36224 | 277150.138 | 98.41 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8512244 | 23.16299 | 186822.164 | 96.96 | | ^1B1u | 2 | 0.8907765 | 24.23926 | 195502.837 | 96.74 | | ^1B1u | 3 | 1.0238951 | 27.86160 | 224719.008 | 96.54 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7973173 | 21.69611 | 174990.923 | 99.22 | | ^3B1u | 2 | 0.8307846 | 22.60680 | 182336.152 | 99.09 | | ^3B1u | 3 | 0.9106868 | 24.78105 | 199872.645 | 99.20 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.7383264 | 20.09088 | 162043.908 | 96.70 | | ^1B2g | 2 | 0.9171862 | 24.95791 | 201299.107 | 96.17 | | ^1B2g | 3 | 0.9852258 | 26.80936 | 216232.071 | 95.34 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.7192652 | 19.57220 | 157860.464 | 99.02 | | ^3B2g | 2 | 0.9027493 | 24.56506 | 198130.565 | 98.92 | | ^3B2g | 3 | 0.9411211 | 25.60921 | 206552.203 | 98.71 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.7383264 | 20.09088 | 162043.908 | 96.70 | | ^1B3g | 2 | 0.9171862 | 24.95791 | 201299.107 | 96.17 | | ^1B3g | 3 | 0.9852258 | 26.80936 | 216232.071 | 95.34 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.7192652 | 19.57220 | 157860.464 | 99.02 | | ^3B3g | 2 | 0.9027493 | 24.56506 | 198130.565 | 98.92 | | ^3B3g | 3 | 0.9411211 | 25.60921 | 206552.203 | 98.71 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.8512243 | 23.16299 | 186822.141 | 96.96 | | ^1Au | 2 | 0.8526336 | 23.20134 | 187131.453 | 97.10 | | ^1Au | 3 | 1.4612486 | 39.76260 | 320707.005 | 95.09 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.8307841 | 22.60679 | 182336.039 | 99.09 | | ^3Au | 2 | 0.8537190 | 23.23087 | 187369.655 | 99.00 | | ^3Au | 3 | 1.4476582 | 39.39278 | 317724.247 | 98.21 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.9881064194 2 ^1Ag -197.9055301195 3 ^1Ag -197.8374195474 1 ^3Ag -198.0602259395 2 ^3Ag -198.0149834588 3 ^3Ag -197.8906091998 1 ^1B3u -198.4542786887 2 ^1B3u -198.1277946631 3 ^1B3u -197.8567802072 1 ^3B3u -198.5121394284 2 ^3B3u -198.1592232886 3 ^3B3u -197.8921309589 1 ^1B2u -198.4542786887 2 ^1B2u -198.1277946631 3 ^1B2u -197.8567802072 1 ^3B2u -198.5121394284 2 ^3B2u -198.1592232886 3 ^3B2u -197.8921309589 1 ^1B1g -197.9904568747 2 ^1B1g -197.9881062901 3 ^1B1g -197.7524708192 1 ^3B1g -198.0149850498 2 ^3B1g -197.9910341338 3 ^3B1g -197.7626245819 1 ^1B1u -198.1741891191 2 ^1B1u -198.1346370624 3 ^1B1u -198.0015183923 1 ^3B1u -198.2280962205 2 ^3B1u -198.1946288934 3 ^3B1u -198.1147267503 1 ^1B2g -198.2870871615 2 ^1B2g -198.1082273122 3 ^1B2g -198.0401877202 1 ^3B2g -198.3061483357 2 ^3B2g -198.1226642506 3 ^3B2g -198.0842924457 1 ^1B3g -198.2870871615 2 ^1B3g -198.1082273122 3 ^1B3g -198.0401877202 1 ^3B3g -198.3061483357 2 ^3B3g -198.1226642506 3 ^3B3g -198.0842924457 1 ^1Au -198.1741892263 2 ^1Au -198.1727798934 3 ^1Au -197.5641648932 1 ^3Au -198.1946294087 2 ^3Au -198.1716945673 3 ^3Au -197.5777553403 Total SCF energy: -198.5351673095 Total RSTAR energy: -199.0254135391 Total CC3 energy: -199.0365842208 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.0375054 | 28.23196 | 227706.104 | 95.53 | | ^1Ag | 2 | 1.1153197 | 30.34939 | 244784.371 | 88.49 | | ^1Ag | 3 | 1.1633435 | 31.65619 | 255324.375 | 3.00 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9677720 | 26.33442 | 212401.400 | 99.24 | | ^3Ag | 2 | 1.0123585 | 27.54768 | 222187.007 | 99.00 | | ^3Ag | 3 | 1.1354578 | 30.89738 | 249204.181 | 98.78 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5718441 | 15.56067 | 125505.269 | 96.78 | | ^1B3u | 2 | 0.8970062 | 24.40878 | 196870.095 | 95.54 | | ^1B3u | 3 | 1.1682031 | 31.78842 | 256390.950 | 93.58 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5141511 | 13.99076 | 112843.133 | 99.00 | | ^3B3u | 2 | 0.8660219 | 23.56565 | 190069.832 | 98.60 | | ^3B3u | 3 | 1.1331358 | 30.83419 | 248694.555 | 97.94 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5718441 | 15.56067 | 125505.269 | 96.78 | | ^1B2u | 2 | 0.8970062 | 24.40878 | 196870.095 | 95.54 | | ^1B2u | 3 | 1.1682031 | 31.78842 | 256390.950 | 93.58 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5141511 | 13.99076 | 112843.133 | 99.00 | | ^3B2u | 2 | 0.8660219 | 23.56565 | 190069.832 | 98.60 | | ^3B2u | 3 | 1.1331358 | 30.83419 | 248694.555 | 97.94 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0366625 | 28.20902 | 227521.127 | 96.60 | | ^1B1g | 2 | 1.0375053 | 28.23196 | 227706.100 | 94.62 | | ^1B1g | 3 | 1.1633391 | 31.65607 | 255323.419 | 2.01 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0123598 | 27.54771 | 222187.297 | 99.00 | | ^3B1g | 2 | 1.0341661 | 28.14109 | 226973.225 | 97.96 | | ^3B1g | 3 | 1.1219572 | 30.53001 | 246241.143 | 13.42 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8527708 | 23.20507 | 187161.562 | 96.37 | | ^1B1u | 2 | 0.8928278 | 24.29508 | 195953.048 | 96.07 | | ^1B1u | 3 | 1.0231328 | 27.84086 | 224551.684 | 95.77 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7997794 | 21.76311 | 175531.298 | 99.07 | | ^3B1u | 2 | 0.8326493 | 22.65754 | 182745.393 | 98.91 | | ^3B1u | 3 | 0.9110902 | 24.79203 | 199961.181 | 99.07 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.7395412 | 20.12394 | 162310.541 | 96.03 | | ^1B2g | 2 | 0.9181728 | 24.98475 | 201515.637 | 95.19 | | ^1B2g | 3 | 0.9841042 | 26.77884 | 215985.894 | 93.85 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.7210476 | 19.62070 | 158251.647 | 98.81 | | ^3B2g | 2 | 0.9042793 | 24.60669 | 198466.362 | 98.63 | | ^3B2g | 3 | 0.9405886 | 25.59472 | 206435.336 | 98.33 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.7395412 | 20.12394 | 162310.541 | 96.03 | | ^1B3g | 2 | 0.9181728 | 24.98475 | 201515.637 | 95.19 | | ^1B3g | 3 | 0.9841042 | 26.77884 | 215985.894 | 93.85 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.7210476 | 19.62070 | 158251.647 | 98.81 | | ^3B3g | 2 | 0.9042793 | 24.60669 | 198466.362 | 98.63 | | ^3B3g | 3 | 0.9405886 | 25.59472 | 206435.336 | 98.33 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.8527672 | 23.20498 | 187160.765 | 96.37 | | ^1Au | 2 | 0.8542332 | 23.24487 | 187482.507 | 96.54 | | ^1Au | 3 | 1.3299107 | 36.18871 | 291881.657 | 0.08 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.8326517 | 22.65761 | 182745.926 | 98.91 | | ^3Au | 2 | 0.8553928 | 23.27642 | 187737.022 | 98.78 | | ^3Au | 3 | 1.2681785 | 34.50889 | 278333.002 | 0.07 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.9990788609 2 ^1Ag -197.9212645521 3 ^1Ag -197.8732407600 1 ^3Ag -198.0688122233 2 ^3Ag -198.0242257196 3 ^3Ag -197.9011264155 1 ^1B3u -198.4647401361 2 ^1B3u -198.1395780590 3 ^1B3u -197.8683810839 1 ^3B3u -198.5224330709 2 ^3B3u -198.1705623386 3 ^3B3u -197.9034484435 1 ^1B2u -198.4647401361 2 ^1B2u -198.1395780590 3 ^1B2u -197.8683810839 1 ^3B2u -198.5224330709 2 ^3B2u -198.1705623386 3 ^3B2u -197.9034484435 1 ^1B1g -197.9999216775 2 ^1B1g -197.9990788793 3 ^1B1g -197.8732451157 1 ^3B1g -198.0242243969 2 ^3B1g -198.0024181055 3 ^3B1g -197.9146270083 1 ^1B1u -198.1838133910 2 ^1B1u -198.1437564308 3 ^1B1u -198.0134514584 1 ^3B1u -198.2368047732 2 ^3B1u -198.2039349348 3 ^3B1u -198.1254940332 1 ^1B2g -198.2970429763 2 ^1B2g -198.1184114112 3 ^1B2g -198.0524800680 1 ^3B2g -198.3155366559 2 ^3B2g -198.1323049287 3 ^3B2g -198.0959956137 1 ^1B3g -198.2970429763 2 ^1B3g -198.1184114112 3 ^1B3g -198.0524800680 1 ^3B3g -198.3155366559 2 ^3B3g -198.1323049287 3 ^3B3g -198.0959956137 1 ^1Au -198.1838170213 2 ^1Au -198.1823510593 3 ^1Au -197.7066735262 1 ^3Au -198.2039325093 2 ^3Au -198.1811914016 3 ^3Au -197.7684057380 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 8070.650 2282.778 Date and time (Linux) : Wed Oct 9 12:20:54 2019 Host name : nazare086.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 hours 14 minutes 31 seconds Total wall time used in DALTON: 38 minutes 3 seconds Date and time (Linux) : Wed Oct 9 12:20:54 2019 Host name : nazare086.cluster