************************************************************************ *************** 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 09:25:14 2019 Host name : nazare090.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/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=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 2.000 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 7.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 7 : "/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 ---------------------------- 7 : 0.00000000 0.00000000 1.00000000 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 --------------- N _1 14.003074 N _2 14.003074 Total mass: 28.006148 amu Natural abundance: 99.261 % 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 ---------------------------------------------------------------------- N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 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 N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.0000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 N z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 N x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 N y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 N z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 N x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 N y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- N _1 N _2 ------ ------ N _1: 0.000000 N _2: 1.058354 0.000000 Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.058354 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 7.842520 0.000000 1.000000 0.000000 IC 7.842520 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 64440.89 MHz ( 2.149517 cm-1) @ Nuclear repulsion energy : 24.500000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N s 7 + 8 5 N pz 13 - 14 6 N pz 19 - 20 7 N pz 25 - 26 8 N dxx 27 + 28 9 N dyy 33 + 34 10 N dzz 37 + 38 11 N dxx 39 + 40 12 N dyy 45 + 46 13 N dzz 49 + 50 14 N fxxz 55 - 56 15 N fyyz 65 - 66 16 N fzzz 69 - 70 Symmetry B3u( 2) 17 N px 9 + 10 18 N px 15 + 16 19 N px 21 + 22 20 N dxz 31 - 32 21 N dxz 43 - 44 22 N fxxx 51 + 52 23 N fxyy 57 + 58 24 N fxzz 61 + 62 Symmetry B2u( 3) 25 N py 11 + 12 26 N py 17 + 18 27 N py 23 + 24 28 N dyz 35 - 36 29 N dyz 47 - 48 30 N fxxy 53 + 54 31 N fyyy 63 + 64 32 N fyzz 67 + 68 Symmetry B1g( 4) 33 N dxy 29 + 30 34 N dxy 41 + 42 35 N fxyz 59 - 60 Symmetry B1u( 5) 36 N s 1 - 2 37 N s 3 - 4 38 N s 5 - 6 39 N s 7 - 8 40 N pz 13 + 14 41 N pz 19 + 20 42 N pz 25 + 26 43 N dxx 27 - 28 44 N dyy 33 - 34 45 N dzz 37 - 38 46 N dxx 39 - 40 47 N dyy 45 - 46 48 N dzz 49 - 50 49 N fxxz 55 + 56 50 N fyyz 65 + 66 51 N fzzz 69 + 70 Symmetry B2g( 6) 52 N px 9 - 10 53 N px 15 - 16 54 N px 21 - 22 55 N dxz 31 + 32 56 N dxz 43 + 44 57 N fxxx 51 - 52 58 N fxyy 57 - 58 59 N fxzz 61 - 62 Symmetry B3g( 7) 60 N py 11 - 12 61 N py 17 - 18 62 N py 23 - 24 63 N dyz 35 + 36 64 N dyz 47 + 48 65 N fxxy 53 - 54 66 N fyyy 63 - 64 67 N fyzz 67 - 68 Symmetry Au ( 8) 68 N dxy 29 - 30 69 N dxy 41 - 42 70 N fxyz 59 + 60 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 405067 ( 13.1% ) HERMIT - Megabytes written: 4.644 Time used in TWOINT is 0.38 seconds Total CPU time used in HERMIT: 0.41 seconds Total wall time used in HERMIT: 0.10 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -15.710764 -1.377456 -0.467665 Huckel EHT eigenvalues for symmetry : 2 -0.656200 Huckel EHT eigenvalues for symmetry : 3 -0.656200 Huckel EHT eigenvalues for symmetry : 5 -15.698929 -0.810175 -0.212611 Huckel EHT eigenvalues for symmetry : 6 -0.361200 Huckel EHT eigenvalues for symmetry : 7 -0.361200 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:25:14 2019 Host name : nazare090.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 14 @ 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 7 | 3 1 1 0 2 0 0 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 14 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 -108.610148846 3.10D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.006777 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.970644246 6.30D-01 -3.60D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.993149 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.985848318 1.18D-01 -1.52D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.000109 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.986920180 2.52D-02 -1.07D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.999456 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.986979833 3.47D-03 -5.97D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.999649 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.986981089 2.97D-04 -1.26D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.999636 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -108.986981095 2.69D-05 -6.05D-09 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.999639 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -108.986981095 4.30D-06 -7.58D-11 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.999639 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -108.986981095 5.34D-07 -2.16D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.986981095481 5.34D-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 : 14 Orbital occupations : 3 1 1 0 2 0 0 0 Sym Hartree-Fock orbital energies 1 Ag -15.66860740 -1.49961353 -0.63665253 0.40509851 0.53522729 1.04573267 1.58276594 2.02943754 3.02772386 3.84316231 4.53056967 4.77984336 5.69643766 7.37847394 8.83656990 11.64199529 2 B3u -0.63036869 0.52079656 1.36545603 2.58351988 3.93765154 4.02748543 5.41959981 5.52492624 3 B2u -0.63036869 0.52079656 1.36545603 2.58351988 3.93765154 4.02748543 5.41959981 5.52492624 4 B1g 1.04573267 3.84316231 4.77984336 5 B1u -15.66409231 -0.76527181 0.41930354 0.73930838 1.13561779 1.52737383 1.88924042 2.36397251 4.55912485 4.91382431 5.09430571 5.40049578 6.31202719 11.10954755 12.12822854 24.63832930 6 B2g 0.18000472 0.71571446 1.93742371 3.19659652 4.47974528 4.77541090 6.23050637 7.03936253 7 B3g 0.18000472 0.71571446 1.93742371 3.19659652 4.47974528 4.77541090 6.23050637 7.03936253 8 Au 1.52737383 4.91382431 5.40049578 E(LUMO) : 0.18000472 au (symmetry 7) - E(HOMO) : -0.63036869 au (symmetry 2) ------------------------------------------ gap : 0.81037341 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.165 0.033 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.986981095481 @ Nuclear repulsion: 24.500000000000 @ Electronic energy: -133.486981095481 @ Final gradient norm: 0.000000533979 Date and time (Linux) : Wed Oct 9 09:25:14 2019 Host name : nazare090.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 N :s 0.7040 -0.0296 0.0125 0.0362 0.0495 -0.0000 -0.2279 2 N :s -0.0088 0.5989 0.2673 -0.1687 0.1458 -0.0000 -1.2652 3 N :s 0.0044 -0.0039 -0.0155 -0.5494 0.0535 0.0000 0.8254 4 N :s 0.0000 -0.1321 0.1997 2.1616 0.1072 0.0000 -1.3373 5 N :pz -0.0057 -0.3779 0.7108 -0.1474 -0.0811 -0.0000 0.2854 6 N :pz 0.0039 0.0802 -0.0707 -0.0796 -0.8269 0.0000 -0.8694 7 N :pz 0.0020 0.1067 -0.0936 -0.1084 1.3965 0.0000 0.8682 8 N :dxx 0.0006 -0.0041 0.0030 -0.0582 -0.0085 0.0032 0.1028 9 N :dyy 0.0006 -0.0041 0.0030 -0.0582 -0.0085 -0.0032 0.1028 10 N :dzz 0.0011 0.0143 -0.0134 -0.0706 0.0349 -0.0000 0.1182 11 N :dxx 0.0015 -0.0073 -0.0045 -0.4085 0.0509 -0.3009 0.8459 12 N :dyy 0.0015 -0.0073 -0.0045 -0.4085 0.0509 0.3009 0.8459 13 N :dzz 0.0011 0.0065 -0.0162 -0.4477 -0.0384 0.0000 0.1603 14 N :fxxz -0.0002 -0.0007 -0.0003 -0.0022 0.0538 0.0019 0.0348 15 N :fyyz -0.0002 -0.0007 -0.0003 -0.0022 0.0538 -0.0019 0.0348 16 N :fzzz -0.0001 -0.0046 0.0029 0.0067 0.0665 -0.0000 0.0695 Orbital 8 9 10 11 12 13 1 N :s 0.5394 0.2396 0.0000 -0.3067 0.0000 0.4727 2 N :s 2.4546 0.9983 -0.0000 -1.1511 0.0000 1.4859 3 N :s -0.3680 0.1688 0.0000 0.7069 -0.0000 -0.7510 4 N :s 0.0044 -0.7214 -0.0000 -0.1844 -0.0000 -0.0249 5 N :pz 1.0848 -2.2765 -0.0000 0.2851 -0.0000 0.1330 6 N :pz -1.8891 3.7168 0.0000 -1.2490 0.0000 -4.1199 7 N :pz 0.4654 0.5441 0.0000 0.5123 0.0000 0.4631 8 N :dxx -0.0690 -0.0121 0.0990 -0.1160 -0.3991 -0.0738 9 N :dyy -0.0690 -0.0121 -0.0990 -0.1160 0.3991 -0.0738 10 N :dzz -0.0374 -0.0070 -0.0000 0.5811 0.0000 -0.1082 11 N :dxx -0.2451 0.1787 -0.0992 0.4540 0.1651 -0.2612 12 N :dyy -0.2451 0.1787 0.0992 0.4540 -0.1651 -0.2612 13 N :dzz -0.9272 -0.4159 0.0000 -0.2052 -0.0000 -0.1336 14 N :fxxz 0.1083 -0.1751 -0.2931 0.1230 -0.0896 0.6002 15 N :fyyz 0.1083 -0.1751 0.2931 0.1230 0.0896 0.6002 16 N :fzzz 0.1505 -0.3519 -0.0000 0.1908 -0.0000 0.6762 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6381 -0.0735 0.0442 -3.0576 -0.0000 -0.6006 -0.3532 2 N :px -0.0223 -1.0223 0.5397 4.7115 0.0000 0.3803 3.4280 3 N :px -0.0425 0.8133 -0.1640 0.4104 -0.0000 0.2028 -0.2774 4 N :dxz -0.0214 0.0167 0.0027 0.0352 -0.0000 -0.5489 -0.4856 5 N :dxz -0.0382 0.0527 0.6615 0.0403 0.0000 0.3395 0.2948 6 N :fxxx -0.0001 0.0731 -0.0284 -0.3300 -0.1369 -0.0436 -0.4575 7 N :fxyy -0.0001 0.0731 -0.0284 -0.3300 0.4106 -0.0436 -0.4575 8 N :fxzz 0.0065 0.0699 -0.0203 -0.3780 -0.0000 0.2235 -0.6821 Orbital 8 1 N :px 0.8955 2 N :px -3.2734 4 N :dxz -0.4439 5 N :dxz 0.2777 6 N :fxxx 0.5538 7 N :fxyy 0.5538 8 N :fxzz 0.0992 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6381 -0.0735 0.0442 -3.0576 0.0000 -0.6006 -0.3532 2 N :py -0.0223 -1.0223 0.5397 4.7115 -0.0000 0.3803 3.4280 3 N :py -0.0425 0.8133 -0.1640 0.4104 0.0000 0.2028 -0.2774 4 N :dyz -0.0214 0.0167 0.0027 0.0352 -0.0000 -0.5489 -0.4856 5 N :dyz -0.0382 0.0527 0.6615 0.0403 0.0000 0.3395 0.2948 6 N :fxxy -0.0001 0.0731 -0.0284 -0.3300 0.4106 -0.0436 -0.4575 7 N :fyyy -0.0001 0.0731 -0.0284 -0.3300 -0.1369 -0.0436 -0.4575 8 N :fyzz 0.0065 0.0699 -0.0203 -0.3780 0.0000 0.2235 -0.6821 Orbital 8 1 N :py 0.8955 2 N :py -3.2734 4 N :dyz -0.4439 5 N :dyz 0.2777 6 N :fxxy 0.5538 7 N :fyyy 0.5538 8 N :fyzz 0.0992 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0065 -0.1981 0.7982 2 N :dxy 0.6017 0.1985 -0.3302 3 N :fxyz -0.0038 0.5862 0.1792 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7045 0.0017 -0.0432 -0.0166 0.0481 -0.0000 0.1151 2 N :s -0.0090 0.6391 -0.4465 0.0326 -0.2993 -0.0000 0.8657 3 N :s 0.0036 0.0062 -0.1663 0.9297 -0.2378 -0.0000 -1.5717 4 N :s -0.0024 0.0296 -5.1194 -15.6836 8.9163 0.0000 6.5351 5 N :pz -0.0046 0.3359 -0.0128 0.2171 0.6560 0.0000 0.7932 6 N :pz 0.0048 -0.0246 0.1181 0.8617 -0.5064 -0.0000 0.5398 7 N :pz 0.0022 -0.0240 3.2233 5.0921 -3.7559 -0.0000 -1.4285 8 N :dxx 0.0005 0.0022 -0.0239 0.0931 -0.0355 0.0110 -0.1731 9 N :dyy 0.0005 0.0022 -0.0239 0.0931 -0.0355 -0.0110 -0.1731 10 N :dzz 0.0013 -0.0012 -0.0110 0.0589 0.0232 0.0000 -0.1363 11 N :dxx 0.0014 0.0063 -0.0584 0.7958 -0.3996 -0.4622 -1.1614 12 N :dyy 0.0014 0.0063 -0.0584 0.7958 -0.3996 0.4622 -1.1614 13 N :dzz 0.0013 -0.0007 -0.2884 0.4477 0.3476 -0.0000 -1.5480 14 N :fxxz -0.0001 0.0012 0.0131 -0.0340 0.0024 0.0048 0.0354 15 N :fyyz -0.0001 0.0012 0.0131 -0.0340 0.0024 -0.0048 0.0354 16 N :fzzz -0.0004 0.0013 0.0243 0.0145 -0.0448 0.0000 0.0311 Orbital 8 9 10 11 12 1 N :s 0.3786 -0.0767 0.0000 -0.0440 -0.0000 2 N :s 1.9799 0.0954 0.0000 -0.1332 -0.0000 3 N :s -0.3799 1.7933 -0.0000 0.0913 0.0000 4 N :s 8.4128 0.0455 0.0000 2.0843 -0.0000 5 N :pz -1.2745 1.2923 0.0000 -1.3576 0.0000 6 N :pz -0.0173 -3.1480 -0.0000 1.0204 -0.0000 7 N :pz -2.8348 -1.2508 -0.0000 -0.2515 0.0000 8 N :dxx -0.0304 0.2575 0.4106 0.0887 0.0982 9 N :dyy -0.0304 0.2575 -0.4106 0.0887 -0.0982 10 N :dzz -0.0779 0.2075 -0.0000 0.0250 0.0000 11 N :dxx -0.8158 0.4996 -0.3024 -0.2733 0.1297 12 N :dyy -0.8158 0.4996 0.3024 -0.2733 -0.1297 13 N :dzz 0.2768 1.6888 -0.0000 0.0471 -0.0000 14 N :fxxz -0.0769 -0.0813 0.1106 0.3052 -0.4781 15 N :fyyz -0.0769 -0.0813 -0.1106 0.3052 0.4781 16 N :fzzz -0.0607 -0.2724 -0.0000 -0.2514 0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6585 0.3245 -0.6624 -3.2758 -0.0000 -0.3884 -2.2025 2 N :px -0.1301 0.9062 -0.1443 5.5383 0.0000 0.4095 7.9939 3 N :px 0.5751 -1.7724 -0.9211 0.4746 0.0000 0.8551 0.0430 4 N :dxz 0.0136 -0.0061 -0.0207 0.0057 0.0000 0.4944 0.2399 5 N :dxz -0.0087 0.2523 1.8089 -0.8052 -0.0000 -1.5471 -1.1024 6 N :fxxx 0.0112 -0.0580 -0.0252 -0.3031 -0.1532 0.0543 -0.9048 7 N :fxyy 0.0112 -0.0580 -0.0252 -0.3031 0.4596 0.0543 -0.9048 8 N :fxzz 0.0128 -0.0939 -0.1371 -0.3961 -0.0000 0.6429 -0.6593 Orbital 8 1 N :px 0.6648 2 N :px -2.1223 3 N :px -0.4351 4 N :dxz 0.8380 5 N :dxz 1.2374 6 N :fxxx 0.1980 7 N :fxyy 0.1980 8 N :fxzz -0.7813 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6585 0.3245 -0.6624 -3.2758 0.0000 -0.3884 -2.2025 2 N :py -0.1301 0.9062 -0.1443 5.5383 -0.0000 0.4095 7.9939 3 N :py 0.5751 -1.7724 -0.9211 0.4746 0.0000 0.8551 0.0430 4 N :dyz 0.0136 -0.0061 -0.0207 0.0057 0.0000 0.4944 0.2399 5 N :dyz -0.0087 0.2523 1.8089 -0.8052 -0.0000 -1.5471 -1.1024 6 N :fxxy 0.0112 -0.0580 -0.0252 -0.3031 0.4596 0.0543 -0.9048 7 N :fyyy 0.0112 -0.0580 -0.0252 -0.3031 -0.1532 0.0543 -0.9048 8 N :fyzz 0.0128 -0.0939 -0.1371 -0.3961 0.0000 0.6429 -0.6593 Orbital 8 1 N :py 0.6648 2 N :py -2.1223 3 N :py -0.4351 4 N :dyz 0.8380 5 N :dyz 1.2374 6 N :fxxy 0.1980 7 N :fyyy 0.1980 8 N :fyzz -0.7813 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0220 -0.8212 -0.1964 2 N :dxy 0.9244 0.6048 -0.2593 3 N :fxyz -0.0096 -0.2212 0.9562 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 09:25:14 2019 Host name : nazare090.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 -15.6686 Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.6641 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 : 54 Number of t2 amplitudes : 6861 Total number of amplitudes in ccsd : 6915 Iter. 1: Coupled cluster MP2 energy : -109.3526164315627369 Iter. 1: Coupled cluster CC2 energy : -109.3524085867485098 Iter. 2: Coupled cluster CC2 energy : -109.3574900171888942 Iter. 3: Coupled cluster CC2 energy : -109.3582590775477854 Iter. 4: Coupled cluster CC2 energy : -109.3581939556200098 Iter. 5: Coupled cluster CC2 energy : -109.3581935401959271 Iter. 6: Coupled cluster CC2 energy : -109.3581954215162142 Iter. 7: Coupled cluster CC2 energy : -109.3581953691270030 Iter. 8: Coupled cluster CC2 energy : -109.3581953056152400 Iter. 9: Coupled cluster CC2 energy : -109.3581953023718825 CC2 energy converged to within 0.10D-07 is -109.358195302372 Final 2-norm of the CC vector function: 3.38152504D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9869810955 Total MP2 energy: -109.3526164316 Total CC2 energy: -109.3581953024 +--------------------------------------------+ ! 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: 6915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6779466559 18.4478669269 2 0.7883463560 21.4519955826 3 0.8140437784 22.1512580172 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.680248646494761 @@ 1 2 -108.569848946411568 @@ 1 3 -108.544151523992582 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8243 % Double Excitation Contribution : 5.1757 % ||T1||/||T2|| : 4.2803 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 | | 0.964026 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.098402 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.098402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.194755 Printed all double excitations greater than 0.045500 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5652 % Double Excitation Contribution : 3.4348 % ||T1||/||T2|| : 5.3023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | 0.743302 | | 2 2 | 1 1 | 27 | | -0.346488 | | 3 3 | 1 1 | 34 | | -0.346488 | | 5 5 | 1 1 | 41 | | 0.408128 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | -0.037721 | | 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.043733 | | 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.058915 | | 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.058915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.196535 Printed all double excitations greater than 0.037066 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0036 % Double Excitation Contribution : 7.9964 % ||T1||/||T2|| : 3.3920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | -0.501380 | | 5 5 | 1 1 | 41 | | 0.805320 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.122990 | | 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.122990 | | 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | -0.081670 | | 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | -0.081670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.191837 Printed all double excitations greater than 0.056556 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13776 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6300844448 17.1454699126 2 0.7452569748 20.2794738763 3 0.7892130394 21.4755792398 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.728110857555990 @@ 1 2 -108.612938327576998 @@ 1 3 -108.568982262928785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5375 % Double Excitation Contribution (+/-): 0.4995 % / 0.9630 % ||T1||/||T2|| : 8.2082 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 | | 0.963712 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | -0.032415 | | 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | -0.032415 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.044173 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.044173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.198532 Printed all double excitations greater than 0.024187 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9840 % Double Excitation Contribution (+/-): 0.3044 % / 0.7115 % ||T1||/||T2|| : 9.8706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | -0.742202 | | 5 5 | 1 1 | 41 | | -0.604706 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | 0.023362 | | 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | 0.023362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.198981 Printed all double excitations greater than 0.020159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9131 % Double Excitation Contribution (+/-): 0.4032 % / 0.6837 % ||T1||/||T2|| : 9.5395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | -0.390605 | | 2 2 | 1 1 | 27 | | 0.628883 | | 3 3 | 1 1 | 34 | | 0.628883 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | -0.022321 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.023282 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.023282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.198910 Printed all double excitations greater than 0.020851 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5315020186 14.4629056352 2 0.7317733057 19.9125645763 3 0.7561280201 20.5752900681 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.826693283820475 @@ 2 2 -108.626421996659346 @@ 2 3 -108.602067282226187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3526 % Double Excitation Contribution : 6.6474 % ||T1||/||T2|| : 3.7475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.951386 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.142906 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.113612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.193238 Printed all double excitations greater than 0.051565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0324 % Double Excitation Contribution : 2.9676 % ||T1||/||T2|| : 5.7181 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 | | 0.975871 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.070489 | | 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.050736 | | 2 5 5 1 | 5 11 1 2 | 38 25 | 3924 | 0.035641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.197010 Printed all double excitations greater than 0.034454 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0769 % Double Excitation Contribution : 4.9231 % ||T1||/||T2|| : 4.3946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.963396 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.053711 | | 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | 0.045779 | | 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.090074 | | 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.089671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.195015 Printed all double excitations greater than 0.044376 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4338570854 11.8058518439 2 0.7029971940 19.1295267439 3 0.7511077926 20.4386827281 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.924338216940612 @@ 2 2 -108.655198108391161 @@ 2 3 -108.607087509750272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5918 % Double Excitation Contribution (+/-): 0.3634 % / 1.0448 % ||T1||/||T2|| : 8.3674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.971903 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.037128 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.037067 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.050751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198587 Printed all double excitations greater than 0.023733 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0560 % Double Excitation Contribution (+/-): 0.3131 % / 0.6309 % ||T1||/||T2|| : 10.2435 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 | | 0.908471 | | 2 1 | 1 2 | 8 | | 0.383288 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.019986 | | 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.022963 | | 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.023885 | | 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.019443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199054 Printed all double excitations greater than 0.019432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4400 % Double Excitation Contribution (+/-): 0.4353 % / 1.1247 % ||T1||/||T2|| : 7.9438 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 | | -0.381287 | | 2 1 | 1 2 | 8 | | 0.910062 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.026647 | | 2 1 3 3 | 6 6 1 1 | 19 23 | (+) 2577 | -0.030633 | | 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.040271 | | 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.041526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198434 Printed all double excitations greater than 0.024980 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5315020186 14.4629056352 2 0.7317733057 19.9125645763 3 0.7561280201 20.5752900681 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.826693283820475 @@ 3 2 -108.626421996659332 @@ 3 3 -108.602067282226187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3526 % Double Excitation Contribution : 6.6474 % ||T1||/||T2|| : 3.7475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.951386 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.113612 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.142906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.193238 Printed all double excitations greater than 0.051565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0324 % Double Excitation Contribution : 2.9676 % ||T1||/||T2|| : 5.7181 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 | | 0.975871 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.070489 | | 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.050736 | | 8 6 2 2 | 1 2 1 1 | 17 30 | 4103 | 0.035641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.197010 Printed all double excitations greater than 0.034454 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0769 % Double Excitation Contribution : 4.9231 % ||T1||/||T2|| : 4.3946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.963396 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.053711 | | 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | 0.045779 | | 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.089671 | | 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.090074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.195015 Printed all double excitations greater than 0.044376 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4338570854 11.8058518439 2 0.7029971940 19.1295267439 3 0.7511077926 20.4386827281 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.924338216940612 @@ 3 2 -108.655198108391147 @@ 3 3 -108.607087509750258 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5918 % Double Excitation Contribution (+/-): 0.3634 % / 1.0448 % ||T1||/||T2|| : 8.3674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.971903 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.050751 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.037128 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.037067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198587 Printed all double excitations greater than 0.023733 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0560 % Double Excitation Contribution (+/-): 0.3131 % / 0.6309 % ||T1||/||T2|| : 10.2435 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 | | 0.908471 | | 3 1 | 1 2 | 8 | | 0.383288 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.019986 | | 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.022963 | | 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.023885 | | 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.019443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199054 Printed all double excitations greater than 0.019432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4400 % Double Excitation Contribution (+/-): 0.4353 % / 1.1247 % ||T1||/||T2|| : 7.9438 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 | | -0.381287 | | 3 1 | 1 2 | 8 | | 0.910062 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.026647 | | 4 2 1 1 | 3 5 2 2 | 6 12 | (+) 2311 | -0.030633 | | 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.041526 | | 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.040271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198434 Printed all double excitations greater than 0.024980 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8215588087 22.3557523953 2 0.8260206976 22.4771665671 3 1.2074729137 32.8570093776 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.536636493647777 @@ 4 2 -108.532174604796566 @@ 4 3 -108.150722388680933 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8890 % Double Excitation Contribution : 3.1110 % ||T1||/||T2|| : 5.5807 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 | | 0.695037 | | 3 2 | 1 1 | 7 | | 0.695049 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.037357 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.035464 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.035464 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.037357 | | 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.040167 | | 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.040166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.196864 Printed all double excitations greater than 0.035276 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1238 % Double Excitation Contribution : 2.8762 % ||T1||/||T2|| : 5.8110 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 | | 0.695906 | | 3 2 | 1 1 | 7 | | -0.695904 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.035949 | | 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.035949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197103 Printed all double excitations greater than 0.033919 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8654 % Double Excitation Contribution : 5.1346 % ||T1||/||T2|| : 4.2983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 4 | | -0.973472 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.091238 | | 7 5 2 1 | 2 9 1 1 | 8 9 | 4494 | 0.045517 | | 4 5 5 1 | 3 8 1 1 | 25 8 | 4486 | 0.045517 | | 7 1 2 5 | 2 8 1 1 | 8 52 | 5569 | -0.085840 | | 6 1 3 5 | 2 8 1 1 | 16 52 | 5577 | -0.085840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.194798 Printed all double excitations greater than 0.045320 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11445 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8084494280 21.9990279995 2 0.8267757077 22.4977114372 3 1.1990428308 32.6276151541 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.549745874376868 @@ 4 2 -108.531419594689552 @@ 4 3 -108.159152471534810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1870 % Double Excitation Contribution (+/-): 0.1796 % / 0.6334 % ||T1||/||T2|| : 11.0456 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 | | 0.702983 | | 3 2 | 1 1 | 7 | | 0.702992 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 9 1 | (-) 9 | -0.004184 | | 3 2 1 1 | 1 2 1 2 | 1 9 | (-) 305 | 0.004183 | | 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.006600 | | 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.004311 | | 4 2 2 1 | 1 2 1 2 | 15 9 | (-) 319 | -0.003677 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005173 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007789 | | 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.003644 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.004900 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.009878 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | -0.004238 | | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.008747 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005173 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.007789 | | 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.003644 | | 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.004310 | | 3 1 1 2 | 2 4 2 1 | 9 18 | (-) 655 | 0.003677 | | 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.006600 | | 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.005241 | | 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.008396 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | -0.010467 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.008395 | | 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | 0.005242 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.007515 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.012091 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.004901 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.009879 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.008746 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | 0.004239 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.007516 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.012094 | | 4 1 1 1 | 3 2 1 2 | 3 15 | (+) 1769 | -0.005049 | | 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.004257 | | 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004888 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.004256 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | -0.005388 | | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.014990 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | 0.003923 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | -0.004044 | | 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.003659 | | 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.014038 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.004418 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.008530 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.009089 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.010542 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.003884 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.004659 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.006864 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.004034 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.006892 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.010081 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.004209 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.004492 | | 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.004443 | | 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.003842 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.004417 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.008529 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.009089 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.010541 | | 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.003659 | | 3 2 2 2 | 7 5 1 1 | 13 31 | (+) 2147 | -0.005049 | | 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.004258 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.003883 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.004659 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.006892 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.010081 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.004209 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.004493 | | 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.004443 | | 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.003842 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | 0.003922 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | -0.004044 | | 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.004889 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.004256 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.005388 | | 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.014037 | | 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.004034 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.014989 | | 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.006863 | | 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.003622 | | 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.003701 | | 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.004990 | | 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.008834 | | 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.003622 | | 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.003701 | | 3 5 5 2 | 1 1 1 1 | 34 17 | (-) 3360 | 0.003828 | | 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.004243 | | 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.004990 | | 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.008835 | | 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.004242 | | 5 2 3 5 | 12 1 1 1 | 31 34 | (-) 4037 | -0.003828 | | 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.004154 | | 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.004154 | | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.007527 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | -0.010580 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | -0.006068 | | 8 5 1 1 | 2 3 1 2 | 2 17 | (-) 4688 | 0.004386 | | 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | -0.014483 | | 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005533 | | 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.004104 | | 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.004591 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.017908 | | 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.006434 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.006163 | | 6 5 3 1 | 8 1 1 2 | 22 15 | (-) 4658 | -0.003903 | | 6 5 3 1 | 2 3 1 2 | 16 17 | (+) 4702 | 0.005330 | | 6 5 3 1 | 2 3 1 2 | 16 17 | (-) 4702 | -0.005220 | | 6 5 3 1 | 5 4 1 2 | 19 18 | (-) 4730 | 0.004086 | | 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | 0.004119 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.007528 | | 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | -0.006067 | | 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.004105 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.006163 | | 7 6 2 2 | 5 6 1 1 | 11 34 | (-) 5122 | -0.003902 | | 7 6 2 2 | 2 7 1 1 | 8 35 | (-) 5144 | 0.004386 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | 0.010580 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.017907 | | 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.006435 | | 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.004589 | | 6 6 3 2 | 8 7 1 1 | 22 35 | (+) 5158 | 0.005331 | | 6 6 3 2 | 8 7 1 1 | 22 35 | (-) 5158 | -0.005220 | | 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | -0.014483 | | 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.005533 | | 4 6 5 2 | 3 8 1 1 | 25 36 | (-) 5186 | 0.004086 | | 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | 0.004119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.199185 Printed all double excitations greater than 0.003607 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0788 % Double Excitation Contribution (+/-): 0.1856 % / 0.7356 % ||T1||/||T2|| : 10.3709 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 | | 0.702892 | | 3 2 | 1 1 | 7 | | -0.702884 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.020368 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.020367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199077 Printed all double excitations greater than 0.019196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.6276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5914 % Double Excitation Contribution (+/-): 0.4179 % / 0.9907 % ||T1||/||T2|| : 8.3662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 4 | | -0.990054 | +-----------------------------------------------------------------------------+ | 7 1 5 2 | 1 1 1 1 | 31 15 | (+) 563 | 0.031852 | | 1 6 3 5 | 11 1 1 1 | 28 31 | (+) 1168 | 0.031852 | | 7 1 2 5 | 2 8 1 1 | 8 52 | (-) 5569 | 0.042465 | | 6 1 3 5 | 2 8 1 1 | 16 52 | (-) 5577 | 0.042465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198586 Printed all double excitations greater than 0.023737 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6750 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 37 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 0.4313720782 11.7382313570 2 0.6128109633 16.6754345708 3 0.6951417536 18.9157693383 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.926823224184901 @@ 5 2 -108.745384339058205 @@ 5 3 -108.663053548744884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8428 % Double Excitation Contribution : 2.1572 % ||T1||/||T2|| : 6.7347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.689063 | | 7 3 | 1 1 | 37 | | -0.689063 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.032053 | | 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | 0.032053 | | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.034008 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.034008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.197831 Printed all double excitations greater than 0.029375 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2585 % Double Excitation Contribution : 2.7415 % ||T1||/||T2|| : 5.9562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.308666 | | 6 2 | 1 1 | 29 | | 0.644540 | | 7 3 | 1 1 | 37 | | 0.644540 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.033245 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.033245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.197239 Printed all double excitations greater than 0.033115 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6954 % Double Excitation Contribution : 5.3046 % ||T1||/||T2|| : 4.2251 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 | | 0.962639 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.061788 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.047283 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.094856 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.094856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.194623 Printed all double excitations greater than 0.046063 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13443 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 37 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 0.3327142561 9.0536154551 2 0.3741769064 10.1818715623 3 0.6635943403 18.0573205544 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.025481046265142 @@ 5 2 -108.984018395979660 @@ 5 3 -108.694600962036901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5245 % Double Excitation Contribution (+/-): 0.1497 % / 0.3258 % ||T1||/||T2|| : 14.4674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.683858 | | 7 3 | 1 1 | 37 | | 0.683858 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003246 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003246 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.002811 | | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004148 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004148 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.002811 | | 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | -0.004426 | | 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.003845 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009729 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.004709 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003881 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.002974 | | 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.003290 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004895 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003519 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.004871 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003525 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004472 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.002896 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.003496 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011823 | | 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003416 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003519 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.002896 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.003496 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.004871 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003525 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004472 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.003238 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.002791 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.002966 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009729 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010205 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.004709 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003881 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | 0.008339 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003532 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.003290 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | 0.004523 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | 0.003384 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011823 | | 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | -0.004426 | | 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003845 | | 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | -0.003416 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004895 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.002974 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003639 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004020 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003639 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004020 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003735 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.002953 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.003863 | | 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.002788 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005687 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005687 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.008755 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003089 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.008755 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003089 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.002893 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004356 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003044 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003184 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.003308 | | 6 1 1 2 | 6 4 1 1 | 6 18 | (+) 3764 | -0.003264 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005420 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003600 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.008610 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.003005 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.005347 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004184 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.006894 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.008610 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007697 | | 2 4 5 3 | 2 3 1 1 | 35 30 | (+) 4273 | -0.002909 | | 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003600 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003927 | | 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.003015 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003735 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.002953 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003863 | | 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.002788 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.008755 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005687 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003089 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.008755 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003089 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004356 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003044 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.002893 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003184 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005687 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.008610 | | 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003600 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.003308 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005420 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007697 | | 7 1 1 3 | 3 9 1 1 | 3 26 | (+) 5601 | 0.002909 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.003600 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.003005 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.005347 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004184 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.006894 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.008610 | | 3 1 5 3 | 7 3 1 1 | 40 20 | (+) 5398 | -0.003264 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003927 | | 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003015 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003519 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003519 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010205 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | -0.008339 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003532 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | -0.004523 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | -0.003384 | | 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.003238 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.002791 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.002966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.199524 Printed all double excitations greater than 0.002758 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4987 % Double Excitation Contribution (+/-): 0.1225 % / 0.3788 % ||T1||/||T2|| : 14.0882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.688371 | | 7 3 | 1 1 | 37 | | 0.688371 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.003059 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003059 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.002922 | | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.004405 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004405 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.002922 | | 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | 0.004519 | | 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.003891 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.012181 | | 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | 0.003920 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.003703 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.009979 | | 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.004037 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005058 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004647 | | 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.002867 | | 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.003768 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003696 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003100 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004537 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.003879 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004538 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.003107 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.004095 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.012128 | | 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003568 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.003123 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003587 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003696 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.003107 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.004095 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003100 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.004537 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003879 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004538 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.003768 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.003123 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003587 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.008912 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.006003 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.012181 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.004277 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.009979 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.003723 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.004037 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005058 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | -0.003920 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012128 | | 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | -0.004519 | | 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003891 | | 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | -0.003568 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004647 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.003703 | | 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.002867 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003156 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003915 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003156 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003915 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003802 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.002992 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.003900 | | 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.002855 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.005429 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.008763 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003102 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.004484 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.002996 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004525 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003184 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.003235 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.002863 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003449 | | 6 1 1 2 | 6 4 1 1 | 6 18 | (+) 3764 | 0.003223 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.005552 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003648 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.003536 | | 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.005049 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.008273 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.002998 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.006106 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.002865 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004265 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.007412 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.003756 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.003864 | | 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | 0.003073 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003802 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.002992 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003900 | | 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.002855 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.004484 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.002863 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005429 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.008763 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003102 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004525 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003184 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.002996 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003235 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.003756 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.003449 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005552 | | 7 1 1 3 | 5 4 2 1 | 13 21 | (+) 5411 | 0.002985 | | 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.005049 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003648 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.003536 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.002998 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.006106 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004265 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.007412 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.008273 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.002865 | | 3 1 5 3 | 7 3 1 1 | 40 20 | (+) 5398 | -0.003223 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003864 | | 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003073 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004468 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.004500 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.002920 | | 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.003688 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004078 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.004582 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004468 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.004500 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.002920 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.008912 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.006003 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004277 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003723 | | 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.003688 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004078 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.004582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199498 Printed all double excitations greater than 0.002832 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6234 % Double Excitation Contribution (+/-): 0.4510 % / 0.9257 % ||T1||/||T2|| : 8.4641 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 | | 0.954117 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.041756 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.041756 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.028552 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.028552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.198619 Printed all double excitations greater than 0.023466 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3728345613 10.1453444933 2 0.7840012583 21.3337594620 3 0.8652670823 23.5451150214 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.985360741109915 @@ 6 2 -108.574194044024807 @@ 6 3 -108.492928220045172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5025 % Double Excitation Contribution : 4.4975 % ||T1||/||T2|| : 4.6081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.961023 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 639 | 0.049777 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.109901 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.087778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.195451 Printed all double excitations greater than 0.042414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5124 % Double Excitation Contribution : 3.4876 % ||T1||/||T2|| : 5.2605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.975759 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 2 1 | 16 25 | 1384 | -0.043988 | | 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | -0.047818 | | 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.056961 | | 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.051744 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.058424 | | 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.056356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196481 Printed all double excitations greater than 0.037350 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9963 % Double Excitation Contribution : 6.0037 % ||T1||/||T2|| : 3.9568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.961207 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.105656 | | 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.105087 | | 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.055987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.193903 Printed all double excitations greater than 0.049005 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3236875065 8.8079851020 2 0.7674979439 20.8846814311 3 0.8544150759 23.2498169063 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.034507795921684 @@ 6 2 -108.590697358496570 @@ 6 3 -108.503780226426272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8801 % Double Excitation Contribution (+/-): 0.3274 % / 0.7925 % ||T1||/||T2|| : 9.3966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.975170 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.031178 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.042449 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.031048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198877 Printed all double excitations greater than 0.021165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9490 % Double Excitation Contribution (+/-): 0.3036 % / 0.7473 % ||T1||/||T2|| : 9.7031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.966426 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 2 1 | 16 25 | (-) 1384 | -0.021242 | | 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.028456 | | 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.024955 | | 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.027291 | | 7 3 1 2 | 4 6 1 1 | 4 12 | (+) 4770 | 0.024131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.198946 Printed all double excitations greater than 0.020503 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3324 % Double Excitation Contribution (+/-): 0.4609 % / 1.2068 % ||T1||/||T2|| : 7.6789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.939088 | | 6 1 | 2 2 | 10 | | -0.254525 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 11 1 1 | 8 25 | (+) 1376 | 0.033652 | | 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.047030 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (+) 1072 | 0.038005 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.045617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198325 Printed all double excitations greater than 0.025827 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 20 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3728345613 10.1453444933 2 0.7840012583 21.3337594620 3 0.8652670823 23.5451150214 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.985360741109915 @@ 7 2 -108.574194044024793 @@ 7 3 -108.492928220045172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5025 % Double Excitation Contribution : 4.4975 % ||T1||/||T2|| : 4.6081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.961023 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 12 5 1 2 | 12 12 | 639 | 0.049777 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.087778 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.109901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.195451 Printed all double excitations greater than 0.042414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5124 % Double Excitation Contribution : 3.4876 % ||T1||/||T2|| : 5.2605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.975759 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | -0.047818 | | 1 1 5 3 | 13 2 1 1 | 57 19 | 1083 | -0.043988 | | 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.056356 | | 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.051744 | | 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.056961 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.058424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196481 Printed all double excitations greater than 0.037350 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9963 % Double Excitation Contribution : 6.0037 % ||T1||/||T2|| : 3.9568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.961207 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.105087 | | 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.055987 | | 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.105656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.193903 Printed all double excitations greater than 0.049005 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 20 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3236875065 8.8079851020 2 0.7674979439 20.8846814311 3 0.8544150759 23.2498169063 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.034507795921684 @@ 7 2 -108.590697358496556 @@ 7 3 -108.503780226426258 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8801 % Double Excitation Contribution (+/-): 0.3274 % / 0.7925 % ||T1||/||T2|| : 9.3966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.975170 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.031048 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.042449 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.031178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198877 Printed all double excitations greater than 0.021165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9490 % Double Excitation Contribution (+/-): 0.3036 % / 0.7473 % ||T1||/||T2|| : 9.7031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.966426 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 13 2 1 1 | 57 19 | (-) 1083 | -0.021242 | | 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.027291 | | 7 2 1 2 | 5 1 2 1 | 13 27 | (+) 4139 | -0.024131 | | 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.024955 | | 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.028456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.198946 Printed all double excitations greater than 0.020503 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3324 % Double Excitation Contribution (+/-): 0.4609 % / 1.2068 % ||T1||/||T2|| : 7.6789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.939088 | | 7 1 | 2 2 | 10 | | -0.254525 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 8 1 1 | 8 25 | (+) 1376 | 0.038005 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.045617 | | 1 1 5 3 | 2 2 1 1 | 46 19 | (+) 1072 | 0.033652 | | 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.047030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198325 Printed all double excitations greater than 0.025827 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5726 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4119070090 11.2085598818 2 0.4313718306 11.7382246204 3 0.9997753938 27.2052723634 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.946288293330497 @@ 8 2 -108.926823471750922 @@ 8 3 -108.358419908607047 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1854 % Double Excitation Contribution : 1.8146 % ||T1||/||T2|| : 7.3557 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 | 15 | | 0.687763 | | 7 2 | 1 1 | 7 | | -0.687753 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | -0.006041 | | 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | 0.006042 | | 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.005922 | | 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.005922 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.009113 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | 0.005969 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.014193 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | 0.016408 | | 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | -0.005907 | | 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | 0.007408 | | 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | 0.008959 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.009806 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | -0.021296 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | 0.007302 | | 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | 0.007408 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | 0.005580 | | 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | -0.008959 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.009311 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.010438 | | 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.007491 | | 1 3 5 2 | 5 6 1 1 | 49 12 | 676 | -0.005593 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.009262 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.008701 | | 1 3 5 2 | 12 6 1 1 | 56 12 | 683 | 0.005812 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.009262 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.008701 | | 5 2 1 3 | 5 3 1 1 | 5 16 | 860 | -0.005812 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.010437 | | 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.007491 | | 5 2 1 3 | 12 3 1 1 | 12 16 | 867 | 0.005593 | | 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | 0.007971 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.009113 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | -0.005969 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.009802 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | 0.021296 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | -0.007302 | | 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | -0.007407 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | -0.005580 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.014196 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | -0.016409 | | 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | 0.005907 | | 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | -0.007407 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.009311 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006356 | | 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | -0.007970 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006355 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | -0.007762 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | -0.006149 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.005735 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.008083 | | 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.005825 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.018453 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.011973 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | 0.006334 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.018453 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.006334 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.009453 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.006683 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | 0.006683 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | 0.011974 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.005601 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.005601 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.005528 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.017817 | | 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | -0.010059 | | 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | -0.010059 | | 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.007241 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | -0.005528 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.017817 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | 0.007241 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | -0.007989 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | 0.007762 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | 0.006149 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.005735 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.008082 | | 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.005825 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.011973 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | -0.011973 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.018453 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.006334 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.018453 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | -0.006334 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | -0.009453 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.006684 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | -0.006683 | | 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | -0.010058 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.005528 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | 0.005528 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.005601 | | 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.007241 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.005601 | | 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | 0.010058 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.017817 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.017818 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | -0.007241 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | 0.007990 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.009113 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.012677 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | 0.011863 | | 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | 0.007407 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.012823 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.008722 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.008287 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | 0.006975 | | 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | -0.007407 | | 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.005512 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.013999 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.005969 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.005564 | | 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | 0.007539 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.009311 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.009403 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.009532 | | 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.005719 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.009757 | | 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | 0.005782 | | 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | 0.005888 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.009113 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.008285 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | -0.006976 | | 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | 0.007408 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.008721 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.005969 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.012675 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | -0.011863 | | 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | -0.007407 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.005563 | | 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | -0.007540 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.009311 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.009404 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.009532 | | 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.005720 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.009758 | | 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | -0.005782 | | 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | -0.005889 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.013999 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.012824 | | 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.005513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.198177 Printed all double excitations greater than 0.005388 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8428 % Double Excitation Contribution : 2.1572 % ||T1||/||T2|| : 6.7348 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 | 15 | | 0.689062 | | 7 2 | 1 1 | 7 | | 0.689064 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.034001 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.034001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.197831 Printed all double excitations greater than 0.029375 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7116 % Double Excitation Contribution : 4.2884 % ||T1||/||T2|| : 4.7243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 16 | | 0.681194 | | 7 2 | 2 1 | 8 | | 0.681017 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.044506 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.053501 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.053492 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.044513 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.041803 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.047755 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.047766 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.041815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.195665 Printed all double excitations greater than 0.041417 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11427 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3741774031 10.1818850773 2 0.4107876395 11.1781002872 3 0.9879272256 26.8828673081 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.984017899312803 @@ 8 2 -108.947407662869395 @@ 8 3 -108.370268076740885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4987 % Double Excitation Contribution (+/-): 0.1225 % / 0.3788 % ||T1||/||T2|| : 14.0881 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 | 15 | | 0.688359 | | 7 2 | 1 1 | 7 | | 0.688383 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003060 | | 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003060 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | -0.002922 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | -0.002922 | | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003696 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006043 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007585 | | 5 3 1 2 | 12 6 2 1 | 26 12 | (-) 653 | 0.003144 | | 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.004406 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.007246 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009116 | | 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003345 | | 6 3 2 2 | 7 6 1 1 | 35 12 | (-) 662 | 0.002839 | | 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004406 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.003559 | | 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | -0.003525 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.004999 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.004080 | | 1 3 5 2 | 12 6 1 1 | 56 12 | (-) 683 | 0.002887 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.004999 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | -0.003723 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.004080 | | 5 2 1 3 | 5 3 1 1 | 5 16 | (-) 860 | 0.002887 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.003559 | | 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | -0.003525 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003915 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003696 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.008910 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.007248 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.006004 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009116 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004277 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003344 | | 7 2 3 3 | 5 2 1 1 | 41 15 | (-) 839 | 0.002839 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006041 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007585 | | 1 2 5 3 | 2 2 1 1 | 46 15 | (-) 844 | 0.003144 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003156 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003915 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003156 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003803 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.002992 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003900 | | 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.002854 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.008764 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.002862 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003101 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004484 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.002996 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004526 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.003185 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003236 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005429 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | 0.003449 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.002997 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.006105 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | -0.002865 | | 6 1 1 3 | 6 1 1 1 | 6 18 | (+) 1997 | -0.003224 | | 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.005553 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.008273 | | 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005050 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003757 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004079 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.004266 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.007413 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003648 | | 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003535 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003864 | | 5 7 2 5 | 14 3 1 1 | 30 33 | (+) 2621 | -0.003073 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003803 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.002992 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003900 | | 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.002855 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005429 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004484 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.008764 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003102 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004526 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.003185 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.002996 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003236 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.002863 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | 0.003449 | | 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005553 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (+) 3646 | -0.002986 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005050 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003648 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.002997 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.006105 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.004266 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.007413 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003757 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004079 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.008273 | | 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003535 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | -0.002865 | | 3 1 5 2 | 7 6 1 1 | 40 20 | (+) 3631 | -0.003223 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003864 | | 5 6 3 5 | 8 3 1 1 | 27 33 | (+) 4138 | -0.003073 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004469 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.004501 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.007149 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004267 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.004680 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.003105 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.004093 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.003811 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.003395 | | 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.003688 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.006721 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.002921 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.003703 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.004583 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.003100 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.004537 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.003879 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004537 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.004647 | | 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.002868 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004469 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004501 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.008909 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.003812 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.006003 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.003395 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004277 | | 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.003687 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.003106 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.004094 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.002921 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.007149 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004267 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.003703 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.004583 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.003101 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.004537 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.003880 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004538 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.004648 | | 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.002868 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.006722 | | 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | 0.003724 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | -0.004681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199498 Printed all double excitations greater than 0.002832 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3325 % Double Excitation Contribution (+/-): 0.1520 % / 0.5155 % ||T1||/||T2|| : 12.1986 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 | 15 | | -0.691681 | | 7 2 | 1 1 | 7 | | 0.691705 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.016659 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.016659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199331 Printed all double excitations greater than 0.016341 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8116 % Double Excitation Contribution (+/-): 0.2520 % / 0.9364 % ||T1||/||T2|| : 9.1185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 16 | | 0.686107 | | 7 2 | 2 1 | 8 | | 0.686160 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.022281 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.022285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198808 Printed all double excitations greater than 0.021803 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 54 Number of t2 amplitudes : 6861 Total number of amplitudes in ccsd : 6915 Iter. 1: Coupled cluster RSTAR energy : -109.3581953023718825 Iter. 1: Coupled cluster CCSD energy : -109.3430872128622440 Iter. 2: Coupled cluster CCSD energy : -109.3515047930757191 Iter. 3: Coupled cluster CCSD energy : -109.3530749930759924 Iter. 4: Coupled cluster CCSD energy : -109.3535024828894535 Iter. 5: Coupled cluster CCSD energy : -109.3535661519829887 Iter. 6: Coupled cluster CCSD energy : -109.3535766211681732 Iter. 7: Coupled cluster CCSD energy : -109.3535790206559000 Iter. 8: Coupled cluster CCSD energy : -109.3535791358397944 Iter. 9: Coupled cluster CCSD energy : -109.3535791088578577 Iter. 10: Coupled cluster CCSD energy : -109.3535791106293544 CCSD energy converged to within 0.10D-07 is -109.353579110629 Final 2-norm of the CC vector function: 4.89840046D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9869810955 Total RSTAR energy: -109.3581953024 Total CCSD energy: -109.3535791106 +--------------------------------------------+ ! 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: 6915 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6816063189 18.5474514244 2 0.7773350456 21.1523625844 3 0.8267885995 22.4980622423 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.671972791696959 @@ 1 2 -108.576244065075315 @@ 1 3 -108.526790511095896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.5475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7147 % Double Excitation Contribution : 6.2853 % ||T1||/||T2|| : 3.8614 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 | | 0.957528 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.050862 | | 6 1 5 2 | 1 1 1 1 | 31 15 | 1965 | 0.053408 | | 7 1 5 3 | 1 1 1 1 | 31 18 | 2709 | 0.053408 | | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.094854 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.094854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.193613 Printed all double excitations greater than 0.050141 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3665 % Double Excitation Contribution : 10.6335 % ||T1||/||T2|| : 2.8990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | 0.623015 | | 2 2 | 1 1 | 27 | | -0.362058 | | 3 3 | 1 1 | 34 | | -0.362058 | | 5 5 | 1 1 | 41 | | 0.487971 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.082426 | | 6 6 2 2 | 2 1 1 1 | 30 29 | 3707 | -0.069692 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.082426 | | 7 7 3 3 | 2 1 1 1 | 38 37 | 3983 | -0.069692 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.146611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.189068 Printed all double excitations greater than 0.065218 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.7923 % Double Excitation Contribution : 21.2077 % ||T1||/||T2|| : 1.9275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | -0.652917 | | 5 5 | 1 1 | 41 | | 0.593928 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.108921 | | 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.108921 | | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.116344 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.116344 | | 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | -0.092277 | | 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.092277 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.237145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.177530 Printed all double excitations greater than 0.092104 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13776 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 0.6325083776 17.2114284779 2 0.7424467351 20.2030033647 3 0.7786542274 21.1882593478 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.721070733065204 @@ 1 2 -108.611132375512980 @@ 1 3 -108.574924883254383 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5278 % Double Excitation Contribution (+/-): 0.3396 % / 1.1326 % ||T1||/||T2|| : 8.1809 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 | | 0.956974 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.043911 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.043911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.198522 Printed all double excitations greater than 0.024267 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6275 % Double Excitation Contribution (+/-): 0.2212 % / 1.1512 % ||T1||/||T2|| : 8.4772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | -0.737361 | | 5 5 | 1 1 | 41 | | -0.597249 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | 0.026105 | | 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | 0.026105 | | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.025266 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.025266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.198623 Printed all double excitations greater than 0.023430 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7743 % Double Excitation Contribution (+/-): 0.3837 % / 0.8420 % ||T1||/||T2|| : 8.9768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | -0.255114 | | 2 2 | 1 1 | 27 | | 0.668974 | | 3 3 | 1 1 | 34 | | 0.668974 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | -0.025006 | | 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | -0.022385 | | 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | -0.022385 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.029420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198770 Printed all double excitations greater than 0.022143 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 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 0.5187614317 14.1162166326 2 0.7217074415 19.6386584788 3 0.7564374447 20.5837099379 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.834817678880214 @@ 2 2 -108.631871669093357 @@ 2 3 -108.597141665951625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6174 % Double Excitation Contribution : 12.3826 % ||T1||/||T2|| : 2.6600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.920177 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.233970 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.131256 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.100629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.187208 Printed all double excitations greater than 0.070378 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8706 % Double Excitation Contribution : 4.1294 % ||T1||/||T2|| : 4.8184 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 | | 0.975569 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.071297 | | 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.048386 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.045832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.195827 Printed all double excitations greater than 0.040642 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1930 % Double Excitation Contribution : 6.8070 % ||T1||/||T2|| : 3.7001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.958268 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.065972 | | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.071999 | | 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | 0.059117 | | 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.083570 | | 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.087024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.193073 Printed all double excitations greater than 0.052181 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 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 0.4287907830 11.6679907407 2 0.6951307875 18.9154709344 3 0.7441067310 20.2481741512 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.924788327672346 @@ 2 2 -108.658448323143546 @@ 2 3 -108.609472379602479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1686 % Double Excitation Contribution (+/-): 0.2377 % / 1.5937 % ||T1||/||T2|| : 7.3214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.968602 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.038181 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.031729 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.068990 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.034222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198160 Printed all double excitations greater than 0.027066 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9254 % Double Excitation Contribution (+/-): 0.2585 % / 0.8162 % ||T1||/||T2|| : 9.5946 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 | | 0.943851 | | 2 1 | 1 2 | 8 | | 0.281415 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.023737 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.025593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198922 Printed all double excitations greater than 0.020733 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7559 % Double Excitation Contribution (+/-): 0.3714 % / 2.8727 % ||T1||/||T2|| : 5.4612 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 | | -0.263920 | | 2 1 | 1 2 | 8 | | 0.940349 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.083546 | | 5 5 2 1 | 6 14 1 1 | 22 14 | (-) 3468 | -0.038539 | | 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.039097 | | 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.042627 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.057206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.196729 Printed all double excitations greater than 0.036023 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 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 0.5187614317 14.1162166326 2 0.7217074415 19.6386584788 3 0.7564374447 20.5837099379 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.834817678880214 @@ 3 2 -108.631871669093357 @@ 3 3 -108.597141665951597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6174 % Double Excitation Contribution : 12.3826 % ||T1||/||T2|| : 2.6600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.920177 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.131256 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.233970 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.100629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.187208 Printed all double excitations greater than 0.070378 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8706 % Double Excitation Contribution : 4.1294 % ||T1||/||T2|| : 4.8184 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 | | 0.975569 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.071297 | | 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.048386 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.045832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.195827 Printed all double excitations greater than 0.040642 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1930 % Double Excitation Contribution : 6.8070 % ||T1||/||T2|| : 3.7001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.958268 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.065972 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.071999 | | 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | 0.059117 | | 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.087024 | | 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.083570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.193073 Printed all double excitations greater than 0.052181 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 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 0.4287907830 11.6679907407 2 0.6951307875 18.9154709344 3 0.7441067310 20.2481741512 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.924788327672346 @@ 3 2 -108.658448323143546 @@ 3 3 -108.609472379602451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1686 % Double Excitation Contribution (+/-): 0.2377 % / 1.5937 % ||T1||/||T2|| : 7.3214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.968602 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.068990 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.038181 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.031729 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.034222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198160 Printed all double excitations greater than 0.027066 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9254 % Double Excitation Contribution (+/-): 0.2585 % / 0.8162 % ||T1||/||T2|| : 9.5946 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 | | 0.943851 | | 3 1 | 1 2 | 8 | | 0.281415 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.023737 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.025593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198922 Printed all double excitations greater than 0.020733 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7559 % Double Excitation Contribution (+/-): 0.3714 % / 2.8727 % ||T1||/||T2|| : 5.4612 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 | | -0.263920 | | 3 1 | 1 2 | 8 | | 0.940349 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.083546 | | 5 5 3 1 | 11 14 1 1 | 30 14 | (-) 3476 | -0.038539 | | 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.042627 | | 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.039097 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.057206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.196729 Printed all double excitations greater than 0.036023 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5734 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8019425420 21.8219666243 2 0.8089140994 22.0116723506 3 0.8522480522 23.1908491914 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.551636568643147 @@ 4 2 -108.544665011265892 @@ 4 3 -108.501331058399472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2139 % Double Excitation Contribution : 7.7861 % ||T1||/||T2|| : 3.4414 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 | | 0.677739 | | 3 2 | 1 1 | 7 | | 0.677739 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.087127 | | 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.062230 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.066416 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.087127 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.066416 | | 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.062230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.192056 Printed all double excitations greater than 0.055807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1257 % Double Excitation Contribution : 5.8743 % ||T1||/||T2|| : 4.0029 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 | | 0.684924 | | 3 2 | 1 1 | 7 | | -0.684924 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.055804 | | 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.049020 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.055804 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.055804 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.055804 | | 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.049020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.194037 Printed all double excitations greater than 0.048474 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2416 % Double Excitation Contribution : 98.7584 % ||T1||/||T2|| : 0.1121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 4 | | 0.099536 | | 8 5 | 1 1 | 21 | | -0.035314 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.410945 | | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.864863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.022286 Printed all double excitations greater than 0.198755 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11445 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7919808743 21.5508958588 2 0.8072647283 21.9667906810 3 0.8317902675 22.6341645498 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.561598236282393 @@ 4 2 -108.546314382325335 @@ 4 3 -108.521788843176466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.5509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4870 % Double Excitation Contribution (+/-): 0.1904 % / 2.3226 % ||T1||/||T2|| : 6.2284 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 | | 0.696830 | | 3 2 | 1 1 | 7 | | 0.696830 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.070398 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.035609 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.070398 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.035609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.197471 Printed all double excitations greater than 0.031705 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5591 % Double Excitation Contribution (+/-): 0.2212 % / 2.2197 % ||T1||/||T2|| : 6.3220 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 | | 0.697254 | | 3 2 | 1 1 | 7 | | -0.697254 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.066131 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.036521 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.066131 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.036521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.197544 Printed all double excitations greater than 0.031247 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.7018 % Double Excitation Contribution (+/-): 0.1068 % / 85.1913 % ||T1||/||T2|| : 0.4152 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 | | 0.269974 | | 3 2 | 1 1 | 7 | | 0.269974 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.440543 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.430105 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.440543 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.430105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.076686 Printed all double excitations greater than 0.184714 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6750 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 0.4178487180 11.3702420059 2 0.6115846828 16.6420657817 3 0.7028264838 19.1248814846 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.935730392673349 @@ 5 2 -108.741994427787120 @@ 5 3 -108.650752626792240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5005 % Double Excitation Contribution : 3.4995 % ||T1||/||T2|| : 5.2512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.683650 | | 7 3 | 1 1 | 37 | | -0.683650 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.040650 | | 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | 0.040650 | | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.059926 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.039526 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.059926 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.039526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.196469 Printed all double excitations greater than 0.037414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2515 % Double Excitation Contribution : 3.7485 % ||T1||/||T2|| : 5.0673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.325647 | | 6 2 | 1 1 | 29 | | 0.633897 | | 7 3 | 1 1 | 37 | | 0.633897 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.052052 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.040014 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.052052 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.040014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.196216 Printed all double excitations greater than 0.038722 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1616 % Double Excitation Contribution : 5.8384 % ||T1||/||T2|| : 4.0159 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 | | 0.952107 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.057176 | | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.070516 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.055916 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.085479 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.085479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.194074 Printed all double excitations greater than 0.048326 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13443 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 0.3164048512 8.6098139714 2 0.3620829914 9.8527793939 3 0.6652929153 18.1035411300 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.037174259447497 @@ 5 2 -108.991496119264283 @@ 5 3 -108.688286195344361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4263 % Double Excitation Contribution (+/-): 0.1482 % / 0.4256 % ||T1||/||T2|| : 13.1641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.682970 | | 7 3 | 1 1 | 37 | | 0.682970 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003505 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003505 | | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004292 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004292 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.007645 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.003886 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005648 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003174 | | 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | 0.003157 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003663 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003191 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003431 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.005942 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003686 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004819 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010533 | | 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | 0.003060 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003663 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003191 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003431 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.005942 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003686 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004819 | | 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | 0.003060 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.003302 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.007645 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010611 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | 0.007986 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003577 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | 0.004314 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | 0.003329 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010533 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005648 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.003886 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003174 | | 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003157 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003811 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004321 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003811 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004321 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003906 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003441 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003102 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004407 | | 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003181 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003289 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.007914 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.007914 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.010430 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003434 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010430 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003434 | | 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.003289 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005113 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004003 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004488 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004944 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.003262 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005364 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.004114 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.010891 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.009190 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003139 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004407 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.003751 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.009317 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003267 | | 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.003162 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.010891 | | 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | 0.003162 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007688 | | 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004114 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005166 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003906 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003441 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003102 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004407 | | 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003181 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010430 | | 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.003289 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004944 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.007914 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003434 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003289 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010430 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003434 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005113 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004003 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004488 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.007914 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.010891 | | 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | 0.003162 | | 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004114 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.003262 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005364 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007688 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.004114 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.009190 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.003751 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009317 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.003267 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010891 | | 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.003162 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003139 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004407 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005166 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003663 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003663 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010611 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | -0.007986 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003577 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | -0.004314 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | -0.003329 | | 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.003302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.199425 Printed all double excitations greater than 0.003030 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3849 % Double Excitation Contribution (+/-): 0.1007 % / 0.5144 % ||T1||/||T2|| : 12.7114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.687466 | | 7 3 | 1 1 | 37 | | 0.687466 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.003495 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003495 | | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.004394 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004394 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.003570 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.013977 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003383 | | 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | 0.004352 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.004616 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.010952 | | 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.004557 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005194 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005319 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003490 | | 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.003401 | | 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.004255 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003620 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003371 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.005753 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.003921 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004612 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.004092 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.003313 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.010441 | | 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | -0.003139 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.003186 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003412 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003620 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.004092 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.003313 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003371 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.005753 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003921 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004612 | | 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | 0.003139 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.004255 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.003186 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003412 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.005366 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.003570 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004133 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.013977 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.003383 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.010952 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.004557 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005194 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | -0.004352 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010441 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005319 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004616 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003490 | | 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003401 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003294 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004013 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003294 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004013 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004036 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003491 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003232 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.004370 | | 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003323 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.003364 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.007830 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.010684 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003497 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.004763 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005032 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.004181 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004653 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004995 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003255 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.005279 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003691 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.004079 | | 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.006086 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.010717 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.003347 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.009699 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003223 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004521 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.003883 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.009602 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003292 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003235 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.003984 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005091 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004036 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003491 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003232 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004370 | | 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003323 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.004763 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004995 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.007830 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003364 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010684 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003497 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005032 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004181 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004653 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003235 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.003984 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.003255 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005279 | | 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.006086 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003691 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.003347 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.004079 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.009699 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.003883 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009602 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.003292 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010717 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003223 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004521 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005091 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004622 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006077 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003354 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.004690 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.004789 | | 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004955 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004177 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006787 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003352 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004622 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006077 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003354 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.004690 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005366 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.004789 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004133 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003352 | | 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004955 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004177 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.199384 Printed all double excitations greater than 0.003137 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5210 % Double Excitation Contribution (+/-): 0.2717 % / 1.2073 % ||T1||/||T2|| : 8.1617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.235724 | | 5 1 | 1 2 | 15 | | 0.932507 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.037732 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.037732 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.026215 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.026215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.198516 Printed all double excitations greater than 0.024323 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 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 0.3712458824 10.1021143431 2 0.7734040664 21.0453952011 3 0.8640717045 23.5125871362 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.982333228201668 @@ 6 2 -108.580175044200317 @@ 6 3 -108.489507406125469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2268 % Double Excitation Contribution : 5.7732 % ||T1||/||T2|| : 4.0400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.954021 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.139539 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.087620 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.050237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.194141 Printed all double excitations greater than 0.048055 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8761 % Double Excitation Contribution : 5.1239 % ||T1||/||T2|| : 4.3031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.965841 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 9 5 1 1 | 53 19 | 1079 | -0.047250 | | 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | -0.048261 | | 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.050786 | | 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.045327 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.069319 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.047662 | | 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.057693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.194809 Printed all double excitations greater than 0.045272 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8657 % Double Excitation Contribution : 9.1343 % ||T1||/||T2|| : 3.1540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.919884 | | 6 1 | 2 2 | 10 | | -0.210409 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.098241 | | 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.106742 | | 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.095137 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.063239 | | 3 4 5 1 | 5 2 1 2 | 38 5 | 4524 | 0.068713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.190647 Printed all double excitations greater than 0.060446 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 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 0.3206400121 8.7250585614 2 0.7578810311 20.6229919241 3 0.8454081178 23.0047251074 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.032939098564356 @@ 6 2 -108.595698079479632 @@ 6 3 -108.508170992837748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7514 % Double Excitation Contribution (+/-): 0.2375 % / 1.0110 % ||T1||/||T2|| : 8.8933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.973194 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.029932 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.049843 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.027404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198747 Printed all double excitations greater than 0.022348 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5930 % Double Excitation Contribution (+/-): 0.2512 % / 1.1558 % ||T1||/||T2|| : 8.3709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.969096 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.024526 | | 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.025672 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.025778 | | 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.029613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198588 Printed all double excitations greater than 0.023724 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8501 % Double Excitation Contribution (+/-): 0.2261 % / 2.9238 % ||T1||/||T2|| : 5.5450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.901556 | | 6 1 | 2 2 | 10 | | -0.357986 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.067275 | | 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.048254 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.042072 | | 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | 0.039695 | | 5 1 2 1 | 3 12 1 1 | 19 12 | (-) 2625 | 0.058795 | | 3 4 5 1 | 5 2 1 2 | 38 5 | (-) 4524 | 0.043284 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.047702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.196825 Printed all double excitations greater than 0.035496 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 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 0.3712458824 10.1021143431 2 0.7734040664 21.0453952011 3 0.8640717045 23.5125871362 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.982333228201668 @@ 7 2 -108.580175044200317 @@ 7 3 -108.489507406125455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2268 % Double Excitation Contribution : 5.7732 % ||T1||/||T2|| : 4.0400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.954021 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.087620 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.139539 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.050237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.194141 Printed all double excitations greater than 0.048055 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8761 % Double Excitation Contribution : 5.1239 % ||T1||/||T2|| : 4.3031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.965841 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 8 2 1 | 18 25 | 1386 | -0.047250 | | 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | -0.048261 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.047662 | | 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.057693 | | 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.045327 | | 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.050786 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.069319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.194809 Printed all double excitations greater than 0.045272 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8657 % Double Excitation Contribution : 9.1343 % ||T1||/||T2|| : 3.1540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.919884 | | 7 1 | 2 2 | 10 | | -0.210409 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.095137 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.098241 | | 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.106742 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.063239 | | 8 4 3 1 | 1 2 1 2 | 31 5 | 2357 | 0.068713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.190647 Printed all double excitations greater than 0.060446 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 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 0.3206400121 8.7250585614 2 0.7578810311 20.6229919241 3 0.8454081178 23.0047251074 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.032939098564356 @@ 7 2 -108.595698079479646 @@ 7 3 -108.508170992837719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7514 % Double Excitation Contribution (+/-): 0.2375 % / 1.0110 % ||T1||/||T2|| : 8.8933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.973194 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.027404 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.049843 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.029932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198747 Printed all double excitations greater than 0.022348 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5930 % Double Excitation Contribution (+/-): 0.2512 % / 1.1558 % ||T1||/||T2|| : 8.3709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.969096 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.024526 | | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.025778 | | 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.029613 | | 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.025672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198588 Printed all double excitations greater than 0.023724 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8501 % Double Excitation Contribution (+/-): 0.2261 % / 2.9238 % ||T1||/||T2|| : 5.5450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.901556 | | 7 1 | 2 2 | 10 | | -0.357986 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.042072 | | 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | 0.039695 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.067275 | | 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.048254 | | 8 4 3 1 | 1 2 1 2 | 31 5 | (-) 2357 | 0.043284 | | 5 1 3 1 | 7 12 1 1 | 26 12 | (-) 3552 | 0.058795 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.047702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.196825 Printed all double excitations greater than 0.035496 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5726 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 0.4020361866 10.9399611388 2 0.4178488082 11.3702444608 3 0.9793358908 26.6490851961 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.951542924068448 @@ 8 2 -108.935730302458495 @@ 8 3 -108.374243219795758 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5638 % Double Excitation Contribution : 2.4362 % ||T1||/||T2|| : 6.3283 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 | 15 | | 0.685104 | | 7 2 | 1 1 | 7 | | -0.685104 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | -0.006446 | | 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | 0.006446 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.011976 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | 0.009573 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.017581 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | 0.015149 | | 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | 0.009666 | | 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | 0.008540 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.010449 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | -0.022293 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | 0.007291 | | 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | 0.009666 | | 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | -0.008540 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.013710 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.013191 | | 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.007075 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.010451 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.008695 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.010451 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.008695 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.013191 | | 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.007075 | | 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | 0.007778 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.011976 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | -0.009573 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.010449 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | 0.022293 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | -0.007291 | | 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | -0.009666 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.017581 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | -0.015149 | | 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | -0.009666 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.013710 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006261 | | 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | -0.007778 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006261 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | -0.007953 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | -0.007232 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.006597 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.008460 | | 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006639 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.021030 | | 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.006254 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.015811 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | 0.006788 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.021030 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.006788 | | 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.006254 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.009580 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.008481 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | 0.009369 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | 0.015811 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.006678 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.006678 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.022082 | | 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.006317 | | 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | -0.012177 | | 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | -0.012177 | | 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.008293 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.022082 | | 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.006317 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | 0.008293 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | -0.010878 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | 0.007953 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | 0.007232 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.006597 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.008460 | | 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006639 | | 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.006254 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.015811 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | -0.015811 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.021030 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.006788 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.021030 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | -0.006788 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | -0.009580 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.008481 | | 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.006254 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | -0.009369 | | 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | -0.012177 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.006678 | | 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.008293 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.006678 | | 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | 0.012177 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.022082 | | 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.006317 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.022082 | | 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.006317 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | -0.008293 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | 0.010878 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.011976 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.007348 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | 0.019175 | | 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | 0.009666 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.014124 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.009181 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | 0.012031 | | 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | -0.009666 | | 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006495 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.016864 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.009573 | | 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.006720 | | 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | 0.009147 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.013710 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.011431 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.009204 | | 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006337 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.010699 | | 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | 0.006673 | | 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | 0.006736 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.011976 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | -0.012031 | | 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | 0.009666 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.009181 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.009573 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.007348 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | -0.019175 | | 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | -0.009666 | | 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.006720 | | 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | -0.009147 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.013710 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.011431 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.009204 | | 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006337 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.010699 | | 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | -0.006673 | | 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | -0.006736 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.016864 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.014124 | | 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.197549 Printed all double excitations greater than 0.006243 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5005 % Double Excitation Contribution : 3.4995 % ||T1||/||T2|| : 5.2512 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 | 15 | | 0.683649 | | 7 2 | 1 1 | 7 | | 0.683649 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.059923 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.039527 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.059923 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.039527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.196469 Printed all double excitations greater than 0.037414 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3830 % Double Excitation Contribution : 9.6170 % ||T1||/||T2|| : 3.0657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 16 | | 0.660849 | | 7 2 | 2 1 | 8 | | 0.660699 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.081137 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.081123 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.073932 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.085147 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.085161 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.073946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.190140 Printed all double excitations greater than 0.062023 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11427 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 0.3620833192 9.8527883155 2 0.3958470449 10.7715460258 3 0.8966372181 24.3987398374 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.991495791401462 @@ 8 2 -108.957732065777591 @@ 8 3 -108.456941892575941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3849 % Double Excitation Contribution (+/-): 0.1007 % / 0.5144 % ||T1||/||T2|| : 12.7116 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 | 15 | | 0.687464 | | 7 2 | 1 1 | 7 | | 0.687464 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003495 | | 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003495 | | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003619 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.005303 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006961 | | 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.004394 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.008708 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008859 | | 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004394 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.003366 | | 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | -0.003359 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.006204 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.003995 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.006204 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.003995 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.003366 | | 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | -0.003359 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004014 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003619 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005367 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.008708 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004132 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008859 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.005303 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006961 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003295 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004014 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003295 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004035 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003491 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | -0.003232 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004370 | | 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.003323 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010685 | | 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.003365 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.004992 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003497 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004762 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005031 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.004180 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004654 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.007829 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | 0.003255 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.003348 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.009697 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | -0.003222 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004520 | | 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.005279 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003235 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.010717 | | 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.006087 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003983 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004177 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.003883 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.009602 | | 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | -0.003292 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003690 | | 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004079 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005090 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004035 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003491 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | -0.003232 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004370 | | 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.003323 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.007829 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004762 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010685 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003497 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005031 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.004180 | | 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.003365 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004654 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.004992 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | 0.003255 | | 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005279 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.006087 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003235 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.003348 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003690 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.009697 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.003883 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.009602 | | 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | -0.003292 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003983 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004177 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.010717 | | 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004079 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | -0.003222 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004520 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005090 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004622 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006078 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.006518 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006694 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.004235 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.004088 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005443 | | 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004955 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.008097 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003355 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.004690 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.003312 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004614 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006788 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.003370 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.005754 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.003921 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004614 | | 6 1 3 1 | 7 3 1 2 | 21 16 | (-) 4747 | 0.003139 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005321 | | 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003490 | | 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003401 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004622 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006078 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005367 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004132 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005443 | | 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004955 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.004088 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003355 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.004690 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.006518 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006694 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.003312 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.004614 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006788 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.003370 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.005754 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.003921 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004614 | | 8 3 1 3 | 3 1 1 1 | 3 34 | (-) 5179 | 0.003139 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005321 | | 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003490 | | 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003401 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.008097 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | -0.004235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.199384 Printed all double excitations greater than 0.003137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0022 % Double Excitation Contribution (+/-): 0.1243 % / 0.8735 % ||T1||/||T2|| : 9.9609 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 | 15 | | -0.689816 | | 7 2 | 1 1 | 7 | | 0.689816 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.030284 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.030284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.199000 Printed all double excitations greater than 0.019978 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.3040 % Double Excitation Contribution (+/-): 0.6436 % / 95.0524 % ||T1||/||T2|| : 0.2121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 23 | | -0.140614 | | 8 1 | 1 2 | 4 | | 0.141692 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.666229 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.666240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.041492 Printed all double excitations greater than 0.195649 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 54 Number of t2 amplitudes : 6861 Total number of amplitudes in ccsd : 6915 Iter. 1: Coupled cluster RSTAR energy : -109.3535791106293544 Iter. 1: Coupled cluster CC3 energy : -109.3724151081841427 Iter. 2: Coupled cluster CC3 energy : -109.3710539584143078 Iter. 3: Coupled cluster CC3 energy : -109.3716065747992872 Iter. 4: Coupled cluster CC3 energy : -109.3716431738942987 Iter. 5: Coupled cluster CC3 energy : -109.3716469424533102 Iter. 6: Coupled cluster CC3 energy : -109.3716501671536605 Iter. 7: Coupled cluster CC3 energy : -109.3716513963877901 Iter. 8: Coupled cluster CC3 energy : -109.3716515269441345 Iter. 9: Coupled cluster CC3 energy : -109.3716515666648093 Iter. 10: Coupled cluster CC3 energy : -109.3716515779599519 Iter. 11: Coupled cluster CC3 energy : -109.3716515829264324 CC3 energy converged to within 0.10D-07 is -109.371651582926 Final 2-norm of the CC vector function: 4.16815623D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9869810955 Total RSTAR energy: -109.3535791106 Total CC3 energy: -109.3716515829 +--------------------------------------------+ ! 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: 6915 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.826789 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6763087441 18.4032970792 2 0.7336857760 19.9646055410 3 0.7692378883 20.9320277274 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.695342838864534 @@ 1 2 -108.637965806892552 @@ 1 3 -108.602413694626378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7619 % Double Excitation Contribution : 9.2381 % ||T1||/||T2|| : 3.1344 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 | | 0.942408 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.061403 | | 6 1 5 2 | 1 1 1 1 | 31 15 | 1965 | 0.064977 | | 7 1 5 3 | 1 1 1 1 | 31 18 | 2709 | 0.064977 | | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.111791 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.111791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.190538 Printed all double excitations greater than 0.060789 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.1149 % Double Excitation Contribution : 83.8851 % ||T1||/||T2|| : 0.4383 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 | | -0.112943 | | 1 1 | 2 2 | 15 | | 0.212252 | | 2 2 | 1 1 | 27 | | -0.180452 | | 3 3 | 1 1 | 34 | | -0.180452 | | 5 5 | 1 1 | 41 | | 0.190545 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.322344 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.322344 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.677435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9088 Printed all single excitations greater than 0.080287 Printed all double excitations greater than 0.183178 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.6679 % Double Excitation Contribution : 88.3321 % ||T1||/||T2|| : 0.3634 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 | | -0.147547 | | 1 1 | 2 2 | 15 | | 0.172853 | | 5 5 | 1 1 | 41 | | -0.242082 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 1 1 | 31 31 | 1981 | -0.233056 | | 7 7 5 5 | 1 1 1 1 | 31 31 | 2722 | -0.233056 | | 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.568080 | | 6 6 1 1 | 2 1 2 2 | 10 9 | 4950 | 0.191426 | | 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | 0.568080 | | 7 7 1 1 | 2 1 2 2 | 10 9 | 5770 | 0.191426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.068317 Printed all double excitations greater than 0.187970 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.769238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.676411 18.406076 2 0.735031 20.001208 3 0.770996 20.979879 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.770996 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.676411 18.406069 2 0.734996 20.000254 3 0.770950 20.978607 Converged root to diff. 0.000047 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.600701955834992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8655 % Double Excitation Contribution : 9.1345 % ||T1||/||T2|| : 3.1540 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 | | 0.942974 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.061108 | | 6 1 5 2 | 1 1 1 1 | 31 15 | 1965 | 0.064700 | | 7 1 5 3 | 1 1 1 1 | 31 18 | 2709 | 0.064700 | | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.111370 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.111370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.190647 Printed all double excitations greater than 0.060447 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.7413 % Double Excitation Contribution : 83.2587 % ||T1||/||T2|| : 0.4484 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 | | -0.107938 | | 1 1 | 2 2 | 15 | | 0.217948 | | 2 2 | 1 1 | 27 | | -0.184391 | | 3 3 | 1 1 | 34 | | -0.184391 | | 5 5 | 1 1 | 41 | | 0.195707 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.321064 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.321064 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.674229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9090 Printed all single excitations greater than 0.081832 Printed all double excitations greater than 0.182492 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.1625 % Double Excitation Contribution : 87.8375 % ||T1||/||T2|| : 0.3721 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 | | -0.145379 | | 1 1 | 2 2 | 15 | | 0.180597 | | 5 5 | 1 1 | 41 | | -0.248034 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 1 1 | 31 31 | 1981 | -0.233745 | | 7 7 5 5 | 1 1 1 1 | 31 31 | 2722 | -0.233745 | | 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.565713 | | 6 6 1 1 | 2 1 2 2 | 10 9 | 4950 | 0.191450 | | 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | 0.565713 | | 7 7 1 1 | 2 1 2 2 | 10 9 | 5770 | 0.191450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.069750 Printed all double excitations greater than 0.187443 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.734996 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.676470 18.407680 2 0.735808 20.022357 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.735808 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.676470 18.407681 2 0.735792 20.021929 Converged root to diff. 0.000016 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.635859224623317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9258 % Double Excitation Contribution : 9.0742 % ||T1||/||T2|| : 3.1655 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 | | 0.943313 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.060953 | | 6 1 5 2 | 1 1 1 1 | 31 15 | 1965 | 0.064501 | | 7 1 5 3 | 1 1 1 1 | 31 18 | 2709 | 0.064501 | | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.111117 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.111117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.190710 Printed all double excitations greater than 0.060247 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.1246 % Double Excitation Contribution : 82.8754 % ||T1||/||T2|| : 0.4546 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 | | -0.104998 | | 1 1 | 2 2 | 15 | | 0.221388 | | 2 2 | 1 1 | 27 | | -0.186716 | | 3 3 | 1 1 | 34 | | -0.186716 | | 5 5 | 1 1 | 41 | | 0.198730 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.320244 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.320244 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.672290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9090 Printed all single excitations greater than 0.082764 Printed all double excitations greater than 0.182072 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.676470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.676573 18.410493 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.676573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.676573 18.410493 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.695078395520980 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0203 % Double Excitation Contribution : 8.9797 % ||T1||/||T2|| : 3.1837 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 | | 0.943821 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.060677 | | 6 1 5 2 | 1 1 1 1 | 31 15 | 1965 | 0.064254 | | 7 1 5 3 | 1 1 1 1 | 31 18 | 2709 | 0.064254 | | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.110721 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.110721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.190809 Printed all double excitations greater than 0.059932 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13776 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= 0.778654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6284672991 17.1014651387 2 0.7385866295 20.0979645482 3 0.7714482400 20.9921744562 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.743184283843632 @@ 1 2 -108.633064953406091 @@ 1 3 -108.600203342945065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1175 % Double Excitation Contribution (+/-): 0.4298 % / 1.4526 % ||T1||/||T2|| : 7.2196 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 | | 0.953670 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.050802 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.050802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.198109 Printed all double excitations greater than 0.027441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2241 % Double Excitation Contribution (+/-): 0.2738 % / 1.5020 % ||T1||/||T2|| : 7.4371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | -0.728870 | | 5 5 | 1 1 | 41 | | -0.596362 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.028800 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.028800 | | 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | 0.028404 | | 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | 0.028404 | | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.032614 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.032614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.198216 Printed all double excitations greater than 0.026652 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2550 % Double Excitation Contribution (+/-): 0.6704 % / 1.0746 % ||T1||/||T2|| : 7.5038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | -0.250459 | | 2 2 | 1 1 | 27 | | 0.668542 | | 3 3 | 1 1 | 34 | | 0.668542 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | -0.029402 | | 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | -0.027367 | | 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | -0.027367 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.052133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198247 Printed all double excitations greater than 0.026420 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= 0.771448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.628457 17.101191 2 0.738586 20.097940 3 0.771463 20.992571 Converged root to diff. -0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.600188774456498 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1175 % Double Excitation Contribution (+/-): 0.4298 % / 1.4527 % ||T1||/||T2|| : 7.2194 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 | | 0.953689 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.050804 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.050804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.198109 Printed all double excitations greater than 0.027441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2242 % Double Excitation Contribution (+/-): 0.2738 % / 1.5020 % ||T1||/||T2|| : 7.4373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | -0.728896 | | 5 5 | 1 1 | 41 | | -0.596383 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.028798 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.028798 | | 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | 0.028405 | | 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | 0.028405 | | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.032617 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.032617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.198216 Printed all double excitations greater than 0.026652 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2550 % Double Excitation Contribution (+/-): 0.6704 % / 1.0746 % ||T1||/||T2|| : 7.5038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | -0.250388 | | 2 2 | 1 1 | 27 | | 0.668556 | | 3 3 | 1 1 | 34 | | 0.668556 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | -0.029403 | | 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | -0.027367 | | 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | -0.027367 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.052133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198247 Printed all double excitations greater than 0.026420 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.738586 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.628515 17.102754 2 0.738655 20.099818 Converged root to diff. -0.000069 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.632996832061224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1235 % Double Excitation Contribution (+/-): 0.4283 % / 1.4481 % ||T1||/||T2|| : 7.2313 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 | | 0.953759 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.050698 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.050698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.198115 Printed all double excitations greater than 0.027397 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2303 % Double Excitation Contribution (+/-): 0.2729 % / 1.4968 % ||T1||/||T2|| : 7.4502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | -0.728902 | | 5 5 | 1 1 | 41 | | -0.596458 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.028717 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.028717 | | 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | 0.028376 | | 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | 0.028376 | | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.032523 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.032523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.198222 Printed all double excitations greater than 0.026606 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.628515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.628657 17.106636 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.628657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.628657 17.106641 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.742994090234319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1409 % Double Excitation Contribution (+/-): 0.4246 % / 1.4345 % ||T1||/||T2|| : 7.2657 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 | | 0.953935 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.050388 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.050388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.198132 Printed all double excitations greater than 0.027270 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.756437 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5105188610 13.8919248728 2 0.7120368478 19.3755082368 3 0.7483102440 20.3625575583 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.861132721935846 @@ 2 2 -108.659614735139257 @@ 2 3 -108.623341338904169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.7508 % Double Excitation Contribution : 19.2492 % ||T1||/||T2|| : 2.0482 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.882469 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.304556 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.169709 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.142067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.179723 Printed all double excitations greater than 0.087748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7618 % Double Excitation Contribution : 5.2382 % ||T1||/||T2|| : 4.2533 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 | | 0.970234 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.081724 | | 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.057431 | | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.048923 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.055716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.194691 Printed all double excitations greater than 0.045774 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7271 % Double Excitation Contribution : 16.2729 % ||T1||/||T2|| : 2.2683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.900295 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.212173 | | 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | 0.095464 | | 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.090902 | | 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.095156 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.179404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.183005 Printed all double excitations greater than 0.080679 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.748310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.510550 13.892784 2 0.712077 19.376593 3 0.748351 20.363664 Converged root to diff. -0.000041 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.623300677222446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.7761 % Double Excitation Contribution : 19.2239 % ||T1||/||T2|| : 2.0498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.882611 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.304317 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.169584 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.141929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.179751 Printed all double excitations greater than 0.087690 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7648 % Double Excitation Contribution : 5.2352 % ||T1||/||T2|| : 4.2546 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 | | 0.970249 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.081698 | | 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.057409 | | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.048893 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.055687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.194694 Printed all double excitations greater than 0.045761 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8152 % Double Excitation Contribution : 16.1848 % ||T1||/||T2|| : 2.2757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.900870 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.211191 | | 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | 0.095260 | | 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.090925 | | 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.095185 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.178397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.183101 Printed all double excitations greater than 0.080461 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= 0.712077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.510693 13.896676 2 0.712248 19.381267 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= 0.712248 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.510693 13.896659 2 0.712248 19.381248 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.659403806872021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.8847 % Double Excitation Contribution : 19.1153 % ||T1||/||T2|| : 2.0570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.883227 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.303296 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.168973 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.141398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.179872 Printed all double excitations greater than 0.087442 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7790 % Double Excitation Contribution : 5.2210 % ||T1||/||T2|| : 4.2607 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 | | 0.970323 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.081572 | | 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.057299 | | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.048739 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.055508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.194709 Printed all double excitations greater than 0.045699 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.510693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.511430 13.916716 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.511430 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.511428 13.916654 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.860223957893822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.4355 % Double Excitation Contribution : 18.5645 % ||T1||/||T2|| : 2.0944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.886336 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.298099 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.166073 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.138440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.180483 Printed all double excitations greater than 0.086173 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.744107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4269467811 11.6178128968 2 0.6873155917 18.7028086406 3 0.7008992856 19.0724397523 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.944704801859700 @@ 2 2 -108.684335991177051 @@ 2 3 -108.670752297349736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4066 % Double Excitation Contribution (+/-): 0.3083 % / 2.2852 % ||T1||/||T2|| : 6.1285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.964649 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.044535 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.038943 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.090363 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.048001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.197390 Printed all double excitations greater than 0.032208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5418 % Double Excitation Contribution (+/-): 0.3340 % / 1.1242 % ||T1||/||T2|| : 8.2207 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 | | 0.950011 | | 2 1 | 1 2 | 8 | | 0.252696 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.028351 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.030842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198536 Printed all double excitations greater than 0.024151 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.0522 % Double Excitation Contribution (+/-): 14.0510 % / 55.8967 % ||T1||/||T2|| : 0.6555 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 | | -0.164829 | | 2 1 | 1 2 | 8 | | 0.513268 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.490373 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.353836 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.488239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.109640 Printed all double excitations greater than 0.167270 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.700899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427017 11.619715 2 0.687494 18.707665 3 0.702134 19.106032 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.702134 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427019 11.619767 2 0.687491 18.707585 3 0.702109 19.105352 Converged root to diff. 0.000025 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.669542799216089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4204 % Double Excitation Contribution (+/-): 0.3069 % / 2.2727 % ||T1||/||T2|| : 6.1454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.964727 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.044402 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.038805 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.090004 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.047790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.197404 Printed all double excitations greater than 0.032122 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5588 % Double Excitation Contribution (+/-): 0.3308 % / 1.1104 % ||T1||/||T2|| : 8.2696 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 | | 0.950111 | | 2 1 | 1 2 | 8 | | 0.252708 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.028296 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.030722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198554 Printed all double excitations greater than 0.024010 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.2783 % Double Excitation Contribution (+/-): 13.7134 % / 55.0083 % ||T1||/||T2|| : 0.6746 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 | | -0.164116 | | 2 1 | 1 2 | 8 | | 0.525270 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.486225 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.349426 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.484231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.111854 Printed all double excitations greater than 0.165797 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= 0.687491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427036 11.620230 2 0.687528 18.708596 Converged root to diff. -0.000037 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.684123305874650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4231 % Double Excitation Contribution (+/-): 0.3066 % / 2.2702 % ||T1||/||T2|| : 6.1487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.964743 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.044374 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.038782 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.089944 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.047759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.197406 Printed all double excitations greater than 0.032105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5590 % Double Excitation Contribution (+/-): 0.3308 % / 1.1102 % ||T1||/||T2|| : 8.2701 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 | | 0.950108 | | 2 1 | 1 2 | 8 | | 0.252719 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.028296 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.030713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198554 Printed all double excitations greater than 0.024009 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.427036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427454 11.631612 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.427454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427454 11.631625 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.944197207488415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4978 % Double Excitation Contribution (+/-): 0.3005 % / 2.2017 % ||T1||/||T2|| : 6.2421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.965173 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.043695 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.038158 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.087962 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.046516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.197482 Printed all double excitations greater than 0.031637 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.756437 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5105188610 13.8919248728 2 0.7120368478 19.3755082368 3 0.7483102440 20.3625575583 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.861132721935846 @@ 3 2 -108.659614735139257 @@ 3 3 -108.623341338904183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.7508 % Double Excitation Contribution : 19.2492 % ||T1||/||T2|| : 2.0482 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.882469 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.169709 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.304556 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.142067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.179723 Printed all double excitations greater than 0.087748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7618 % Double Excitation Contribution : 5.2382 % ||T1||/||T2|| : 4.2533 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 | | 0.970234 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.081724 | | 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.057431 | | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.048923 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.055716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.194691 Printed all double excitations greater than 0.045774 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7271 % Double Excitation Contribution : 16.2729 % ||T1||/||T2|| : 2.2683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.900295 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.212173 | | 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | 0.095464 | | 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.095156 | | 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.090902 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.179404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.183005 Printed all double excitations greater than 0.080679 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.748310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.510550 13.892784 2 0.712077 19.376593 3 0.748351 20.363664 Converged root to diff. -0.000041 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.623300677222446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.7761 % Double Excitation Contribution : 19.2239 % ||T1||/||T2|| : 2.0498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.882611 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.169584 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.304317 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.141929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.179751 Printed all double excitations greater than 0.087690 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7648 % Double Excitation Contribution : 5.2352 % ||T1||/||T2|| : 4.2546 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 | | 0.970249 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.081698 | | 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.057409 | | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.048893 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.055687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.194694 Printed all double excitations greater than 0.045761 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8152 % Double Excitation Contribution : 16.1848 % ||T1||/||T2|| : 2.2757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.900870 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.211191 | | 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | 0.095260 | | 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.095185 | | 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.090925 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.178397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.183101 Printed all double excitations greater than 0.080461 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= 0.712077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.510693 13.896676 2 0.712248 19.381267 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= 0.712248 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.510693 13.896659 2 0.712248 19.381248 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.659403806872021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.8847 % Double Excitation Contribution : 19.1153 % ||T1||/||T2|| : 2.0570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.883227 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.168973 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.303296 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.141398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.179872 Printed all double excitations greater than 0.087442 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7790 % Double Excitation Contribution : 5.2210 % ||T1||/||T2|| : 4.2607 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 | | 0.970323 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.081572 | | 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.057299 | | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.048739 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.055508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.194709 Printed all double excitations greater than 0.045699 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.510693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.511430 13.916716 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.511430 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.511428 13.916654 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.860223957893822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.4355 % Double Excitation Contribution : 18.5645 % ||T1||/||T2|| : 2.0944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.886336 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.166073 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.298099 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.138440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.180483 Printed all double excitations greater than 0.086173 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.744107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4269467811 11.6178128968 2 0.6873155917 18.7028086406 3 0.7008992856 19.0724397523 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.944704801859700 @@ 3 2 -108.684335991177065 @@ 3 3 -108.670752297349736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4066 % Double Excitation Contribution (+/-): 0.3083 % / 2.2852 % ||T1||/||T2|| : 6.1285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.964649 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.090363 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.044535 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.038943 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.048001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.197390 Printed all double excitations greater than 0.032208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5418 % Double Excitation Contribution (+/-): 0.3340 % / 1.1242 % ||T1||/||T2|| : 8.2207 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 | | 0.950011 | | 3 1 | 1 2 | 8 | | 0.252696 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.028351 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.030842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198536 Printed all double excitations greater than 0.024151 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.0522 % Double Excitation Contribution (+/-): 14.0510 % / 55.8967 % ||T1||/||T2|| : 0.6555 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 | | -0.164829 | | 3 1 | 1 2 | 8 | | 0.513268 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.490373 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.353836 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.488239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.109640 Printed all double excitations greater than 0.167270 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.700899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427017 11.619715 2 0.687494 18.707665 3 0.702134 19.106032 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.702134 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427019 11.619767 2 0.687491 18.707585 3 0.702109 19.105352 Converged root to diff. 0.000025 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.669542799216089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4204 % Double Excitation Contribution (+/-): 0.3069 % / 2.2727 % ||T1||/||T2|| : 6.1454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.964727 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.090004 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.044402 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.038805 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.047790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.197404 Printed all double excitations greater than 0.032122 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5588 % Double Excitation Contribution (+/-): 0.3308 % / 1.1104 % ||T1||/||T2|| : 8.2696 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 | | 0.950111 | | 3 1 | 1 2 | 8 | | 0.252708 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.028296 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.030722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198554 Printed all double excitations greater than 0.024010 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.2783 % Double Excitation Contribution (+/-): 13.7134 % / 55.0083 % ||T1||/||T2|| : 0.6746 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 | | -0.164116 | | 3 1 | 1 2 | 8 | | 0.525270 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.486225 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.349426 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.484231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.111854 Printed all double excitations greater than 0.165797 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= 0.687491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427036 11.620230 2 0.687528 18.708596 Converged root to diff. -0.000037 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.684123305874635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4231 % Double Excitation Contribution (+/-): 0.3066 % / 2.2702 % ||T1||/||T2|| : 6.1487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.964743 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.089944 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.044374 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.038782 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.047759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.197406 Printed all double excitations greater than 0.032105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5590 % Double Excitation Contribution (+/-): 0.3308 % / 1.1102 % ||T1||/||T2|| : 8.2701 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 | | 0.950108 | | 3 1 | 1 2 | 8 | | 0.252719 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.028296 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.030713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198554 Printed all double excitations greater than 0.024009 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.427036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427454 11.631612 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.427454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427454 11.631625 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.944197207488415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4978 % Double Excitation Contribution (+/-): 0.3005 % / 2.2017 % ||T1||/||T2|| : 6.2421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.965173 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.087962 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.043695 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.038158 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.046516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.197482 Printed all double excitations greater than 0.031637 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5734 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= 0.852248 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7409754140 20.1629666809 2 0.7911019313 21.5269786008 3 0.7981304461 21.7182342191 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.630676168910526 @@ 4 2 -108.580549651664640 @@ 4 3 -108.573521136804985 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6772 % Double Excitation Contribution : 99.3228 % ||T1||/||T2|| : 0.0826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.022382 | | 3 2 | 1 1 | 7 | | 0.022382 | | 4 1 | 1 2 | 4 | | 0.069854 | | 8 5 | 1 1 | 21 | | -0.024778 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.348134 | | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.892367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.016458 Printed all double excitations greater than 0.199322 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5814 % Double Excitation Contribution : 13.4186 % ||T1||/||T2|| : 2.5401 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 | | 0.656556 | | 3 2 | 1 1 | 7 | | 0.656556 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.142932 | | 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.076526 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.104365 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.142931 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.104365 | | 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.076526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.186098 Printed all double excitations greater than 0.073263 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7084 % Double Excitation Contribution : 10.2916 % ||T1||/||T2|| : 2.9524 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 | | 0.668548 | | 3 2 | 1 1 | 7 | | -0.668548 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.102452 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.102451 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.102452 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.102451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.189429 Printed all double excitations greater than 0.064161 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= 0.798130 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.742890 20.215064 2 0.791371 21.534305 3 0.798406 21.725742 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= 0.798406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.742880 20.214804 2 0.791370 21.534272 3 0.798405 21.725707 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.573246505236384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6923 % Double Excitation Contribution : 99.3077 % ||T1||/||T2|| : 0.0835 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 | | 0.023328 | | 3 2 | 1 1 | 7 | | 0.023328 | | 4 1 | 1 2 | 4 | | 0.070232 | | 8 5 | 1 1 | 21 | | -0.024995 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.350228 | | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.891467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.016641 Printed all double excitations greater than 0.199306 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7153 % Double Excitation Contribution : 13.2847 % ||T1||/||T2|| : 2.5549 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 | | 0.657069 | | 3 2 | 1 1 | 7 | | 0.657069 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.141735 | | 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.076267 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.103411 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.141735 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.103411 | | 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.076267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.186242 Printed all double excitations greater than 0.072896 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8319 % Double Excitation Contribution : 10.1681 % ||T1||/||T2|| : 2.9723 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 | | 0.669012 | | 3 2 | 1 1 | 7 | | -0.669012 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.101307 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.101307 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.101307 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.101307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.189559 Printed all double excitations greater than 0.063775 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.791370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.743124 20.221436 2 0.791401 21.535111 Converged root to diff. -0.000031 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.580250780971042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6944 % Double Excitation Contribution : 99.3056 % ||T1||/||T2|| : 0.0836 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 | | 0.023434 | | 3 2 | 1 1 | 7 | | 0.023434 | | 4 1 | 1 2 | 4 | | 0.070299 | | 8 5 | 1 1 | 21 | | -0.025010 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.350406 | | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.891370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.016666 Printed all double excitations greater than 0.199304 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7146 % Double Excitation Contribution : 13.2854 % ||T1||/||T2|| : 2.5548 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 | | 0.657067 | | 3 2 | 1 1 | 7 | | 0.657067 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.141737 | | 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.076267 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.103401 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.141737 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.103401 | | 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.076267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.186241 Printed all double excitations greater than 0.072898 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.743124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.744758 20.265888 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.744758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.744703 20.264410 Converged root to diff. 0.000054 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.626948208454181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7064 % Double Excitation Contribution : 99.2936 % ||T1||/||T2|| : 0.0843 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 | | 0.024100 | | 3 2 | 1 1 | 7 | | 0.024100 | | 4 1 | 1 2 | 4 | | 0.070632 | | 8 5 | 1 1 | 21 | | -0.025202 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.352210 | | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.890614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.016810 Printed all double excitations greater than 0.199292 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11445 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= 0.831790 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7137061845 19.4209331998 2 0.7395594491 20.1244363143 3 0.7847996069 21.3554836299 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.657945398414924 @@ 4 2 -108.632092133871808 @@ 4 3 -108.586851976073021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0370 % Double Excitation Contribution (+/-): 0.7266 % / 99.2364 % ||T1||/||T2|| : 0.0192 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 | | -0.013399 | | 3 2 | 1 1 | 7 | | 0.013399 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.338933 | | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.887333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.003845 Printed all double excitations greater than 0.199963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.9821 % Double Excitation Contribution (+/-): 0.1170 % / 89.9008 % ||T1||/||T2|| : 0.3330 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 | | -0.222036 | | 3 2 | 1 1 | 7 | | -0.222036 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.470131 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.422805 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.470131 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.422805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.063189 Printed all double excitations greater than 0.189756 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.1353 % Double Excitation Contribution (+/-): 0.3298 % / 30.5349 % ||T1||/||T2|| : 1.4966 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 | | 0.586352 | | 3 2 | 1 1 | 7 | | -0.586352 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.297627 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.199359 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.297627 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.199359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.166295 Printed all double excitations greater than 0.111112 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= 0.784800 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.715422 19.467635 2 0.740713 20.155825 3 0.785653 21.378705 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= 0.785653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.715392 19.466801 2 0.740694 20.155304 3 0.785646 21.378506 Converged root to diff. 0.000007 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.586005918202872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0354 % Double Excitation Contribution (+/-): 0.7273 % / 99.2373 % ||T1||/||T2|| : 0.0188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.013106 | | 3 2 | 1 1 | 7 | | 0.013106 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.340848 | | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.886756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.003764 Printed all double excitations greater than 0.199965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.3876 % Double Excitation Contribution (+/-): 0.1176 % / 89.4949 % ||T1||/||T2|| : 0.3405 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 | | -0.226538 | | 3 2 | 1 1 | 7 | | -0.226539 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.469084 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.421662 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.469084 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.421662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.064459 Printed all double excitations greater than 0.189328 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.9940 % Double Excitation Contribution (+/-): 0.3279 % / 28.6782 % ||T1||/||T2|| : 1.5645 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 | | 0.594233 | | 3 2 | 1 1 | 7 | | -0.594204 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.289424 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.190788 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.289423 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.190785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.168516 Printed all double excitations greater than 0.107714 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.740694 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.716979 19.509985 2 0.741765 20.184464 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.741765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.716942 19.508971 2 0.741742 20.183831 Converged root to diff. 0.000023 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.629909435060668 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0347 % Double Excitation Contribution (+/-): 0.7279 % / 99.2374 % ||T1||/||T2|| : 0.0186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.012958 | | 3 2 | 1 1 | 7 | | 0.012958 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.342551 | | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.886232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.003723 Printed all double excitations greater than 0.199965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.7859 % Double Excitation Contribution (+/-): 0.1181 % / 89.0959 % ||T1||/||T2|| : 0.3477 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 | | -0.230876 | | 3 2 | 1 1 | 7 | | -0.230876 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.468119 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.420469 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.468119 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.420469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.065684 Printed all double excitations greater than 0.188906 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.716942 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.717796 19.532223 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.717796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.717767 19.531428 Converged root to diff. 0.000029 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.653884795596156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0336 % Double Excitation Contribution (+/-): 0.7281 % / 99.2383 % ||T1||/||T2|| : 0.0183 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 | | -0.012755 | | 3 2 | 1 1 | 7 | | 0.012755 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.343446 | | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.885960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.003667 Printed all double excitations greater than 0.199966 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6750 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.702826 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4113897555 11.1944846958 2 0.5891153357 16.0306437437 3 0.6976406073 18.9837666055 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.960261827469012 @@ 5 2 -108.782536247228677 @@ 5 3 -108.674010975633180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9766 % Double Excitation Contribution : 4.0234 % ||T1||/||T2|| : 4.8841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.682588 | | 7 3 | 1 1 | 37 | | -0.682588 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.072927 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.043263 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.072927 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.043263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195935 Printed all double excitations greater than 0.040117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7337 % Double Excitation Contribution : 4.2663 % ||T1||/||T2|| : 4.7370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.278016 | | 6 2 | 1 1 | 29 | | 0.645553 | | 7 3 | 1 1 | 37 | | 0.645553 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.063374 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.044404 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.063374 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.044404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.195687 Printed all double excitations greater than 0.041310 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4722 % Double Excitation Contribution : 7.5278 % ||T1||/||T2|| : 3.5049 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 | | 0.945512 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.067266 | | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.079457 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.061529 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.099850 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.099850 | | 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.055494 | | 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.055494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.192325 Printed all double excitations greater than 0.054874 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.697641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411418 11.195249 2 0.589172 16.032177 3 0.697650 18.984015 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.674001843320212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9766 % Double Excitation Contribution : 4.0234 % ||T1||/||T2|| : 4.8841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.682588 | | 7 3 | 1 1 | 37 | | -0.682588 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.072927 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.043263 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.072927 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.043263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195935 Printed all double excitations greater than 0.040117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7337 % Double Excitation Contribution : 4.2663 % ||T1||/||T2|| : 4.7370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.278020 | | 6 2 | 1 1 | 29 | | 0.645550 | | 7 3 | 1 1 | 37 | | 0.645550 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.063377 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.044403 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.063377 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.044403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.195687 Printed all double excitations greater than 0.041310 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4752 % Double Excitation Contribution : 7.5248 % ||T1||/||T2|| : 3.5056 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 | | 0.945527 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.067246 | | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.079438 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.061519 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.099825 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.099825 | | 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.055487 | | 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.055487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.192328 Printed all double excitations greater than 0.054863 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= 0.589172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412009 11.211331 2 0.590365 16.064652 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= 0.590365 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412003 11.211170 2 0.590353 16.064335 Converged root to diff. 0.000012 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.781298111050774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0007 % Double Excitation Contribution : 3.9993 % ||T1||/||T2|| : 4.8994 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.682649 | | 7 3 | 1 1 | 37 | | -0.682649 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.072285 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.043134 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.072285 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.043134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 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 : 16.0643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7519 % Double Excitation Contribution : 4.2481 % ||T1||/||T2|| : 4.7476 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.280223 | | 6 2 | 1 1 | 29 | | 0.645040 | | 7 3 | 1 1 | 37 | | 0.645040 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.062790 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.044292 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.062790 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.044292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.195706 Printed all double excitations greater than 0.041222 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.412003 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412874 11.234882 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.412874 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412871 11.234779 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.958781054366241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0343 % Double Excitation Contribution : 3.9657 % ||T1||/||T2|| : 4.9210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.682737 | | 7 3 | 1 1 | 37 | | -0.682737 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.071392 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.042962 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.071392 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.042962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195994 Printed all double excitations greater than 0.039828 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13443 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= 0.665293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3160914206 8.6012850907 2 0.3597552714 9.7894389129 3 0.6603386441 17.9687285524 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.055560162354539 @@ 5 2 -109.011896311480243 @@ 5 3 -108.711312938858796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3606 % Double Excitation Contribution (+/-): 0.1578 % / 0.4816 % ||T1||/||T2|| : 12.4655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.683958 | | 7 3 | 1 1 | 37 | | 0.683958 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003538 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003538 | | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004453 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004453 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009323 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004277 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005943 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003289 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003837 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003950 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003754 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.006467 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003943 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005141 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.003802 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012228 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003837 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003950 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.003802 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003754 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.006467 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003943 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005141 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.003390 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009323 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010510 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | 0.008504 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003642 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | 0.004527 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012228 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005943 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004277 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003289 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003845 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004315 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003845 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004315 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004069 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003601 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004596 | | 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003219 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003278 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003433 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008473 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008473 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011051 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003519 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011051 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003519 | | 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.003433 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005680 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004361 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004597 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005577 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.003297 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005478 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.004192 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011460 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.010315 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003339 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004822 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004307 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.010175 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003571 | | 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.003310 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011460 | | 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | 0.003310 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007971 | | 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004192 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005357 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004069 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003601 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004596 | | 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003219 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011051 | | 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.003433 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005577 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008473 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003519 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003278 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003433 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011051 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003519 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005680 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004361 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004597 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008473 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011460 | | 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | 0.003310 | | 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004192 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.003297 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005478 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007971 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.004192 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.010315 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004307 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.010175 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.003571 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011460 | | 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.003310 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003339 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004822 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005357 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003837 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003837 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010510 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | -0.008504 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003642 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | -0.004527 | | 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.003390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.199360 Printed all double excitations greater than 0.003199 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3260 % Double Excitation Contribution (+/-): 0.1142 % / 0.5598 % ||T1||/||T2|| : 12.1396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.688227 | | 7 3 | 1 1 | 37 | | 0.688227 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.003446 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003446 | | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.004502 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004502 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.013725 | | 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | 0.004132 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.005075 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.011471 | | 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.004565 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005357 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005609 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003589 | | 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.003424 | | 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.004316 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003759 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003708 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.006220 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004192 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004907 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.005069 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.003429 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.012133 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.003379 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003608 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003759 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.005069 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.003429 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003708 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.006220 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004192 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004907 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.004316 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.003379 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003608 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006919 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004693 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.013725 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.011471 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.004565 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005357 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | -0.004132 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012133 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005609 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005075 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003589 | | 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003424 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003992 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003992 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004178 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003632 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.004515 | | 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003348 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003313 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.003472 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.008332 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.011260 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003581 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.004987 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005365 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.004504 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004748 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003352 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005550 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.005370 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003797 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.004159 | | 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.006298 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.011279 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.003513 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.010773 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003417 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004900 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004409 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.010462 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003594 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004059 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005293 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004178 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003632 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004515 | | 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003348 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.004987 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003352 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005550 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008332 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003313 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003472 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011260 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003581 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005365 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004504 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004748 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004059 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005370 | | 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.006298 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003797 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.003513 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.004159 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.010773 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004409 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.010462 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.003594 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011279 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003417 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004900 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005293 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004885 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006438 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003562 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.005070 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.005280 | | 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004973 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004429 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007175 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003633 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004885 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006438 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003562 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.005070 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006919 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.005280 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004693 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003633 | | 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004973 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004429 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.199325 Printed all double excitations greater than 0.003284 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9840 % Double Excitation Contribution (+/-): 0.3495 % / 1.6665 % ||T1||/||T2|| : 6.9716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.232595 | | 5 1 | 1 2 | 15 | | 0.930207 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.043738 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.043738 | | 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.031140 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.030533 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.031140 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.030533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.197974 Printed all double excitations greater than 0.028397 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= 0.660339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316101 8.601556 2 0.359771 9.789870 3 0.660347 17.968966 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.711304230761144 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3606 % Double Excitation Contribution (+/-): 0.1578 % / 0.4816 % ||T1||/||T2|| : 12.4656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.683958 | | 7 3 | 1 1 | 37 | | 0.683958 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003538 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003538 | | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004453 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004453 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009323 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004277 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005944 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003289 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003837 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003950 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003754 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.006467 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003943 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005141 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.003802 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012229 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003837 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003950 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.003802 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003754 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.006467 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003943 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005141 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.003390 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009323 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010510 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | 0.008504 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003642 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | 0.004527 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012229 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005944 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004277 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003289 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003845 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004315 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003845 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004315 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004069 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003601 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004596 | | 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003219 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003278 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003433 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008472 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008472 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011051 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003519 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011051 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003519 | | 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.003433 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005680 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004361 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004597 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005577 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.003297 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005478 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.004192 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011460 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.010314 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003339 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004822 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004307 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.010175 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003571 | | 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.003310 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011460 | | 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | 0.003310 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007971 | | 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004192 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005357 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004069 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003601 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004596 | | 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003219 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011051 | | 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.003433 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005577 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008472 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003519 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003278 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003433 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011051 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003519 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005680 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004361 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004597 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008472 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011460 | | 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | 0.003310 | | 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004192 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.003297 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005478 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007971 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.004192 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.010314 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004307 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.010175 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.003571 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011460 | | 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.003310 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003339 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004822 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005357 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003837 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003837 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010510 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | -0.008504 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003642 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | -0.004527 | | 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.003390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.199360 Printed all double excitations greater than 0.003199 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3260 % Double Excitation Contribution (+/-): 0.1142 % / 0.5598 % ||T1||/||T2|| : 12.1396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.688227 | | 7 3 | 1 1 | 37 | | 0.688227 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.003446 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003446 | | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.004502 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004502 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.013725 | | 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | 0.004132 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.005075 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.011471 | | 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.004565 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005357 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005609 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003589 | | 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.003424 | | 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.004316 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003759 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003708 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.006220 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004192 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004907 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.005069 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.003429 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.012133 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.003379 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003608 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003759 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.005069 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.003429 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003708 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.006220 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004192 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004907 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.004316 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.003379 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003608 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006919 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004693 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.013725 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.011471 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.004565 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005357 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | -0.004132 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012133 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005609 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005075 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003589 | | 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003424 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003992 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003992 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004178 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003632 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.004515 | | 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003348 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003313 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.003472 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.008332 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.011260 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003581 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.004987 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005365 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.004504 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004748 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003352 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005550 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.005370 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003797 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.004159 | | 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.006298 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.011279 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.003513 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.010773 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003417 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004900 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004409 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.010462 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003594 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004059 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005293 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004178 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003632 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004515 | | 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003348 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.004987 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003352 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005550 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008332 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003313 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003472 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011260 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003581 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005365 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004504 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004748 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004059 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005370 | | 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.006298 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003797 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.003513 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.004159 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.010773 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004409 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.010462 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.003594 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011279 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003417 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004900 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005293 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004885 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006438 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003562 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.005070 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.005280 | | 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004973 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004429 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007175 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003633 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004885 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006438 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003562 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.005070 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006919 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.005280 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004693 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003633 | | 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004973 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004429 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.199325 Printed all double excitations greater than 0.003284 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9847 % Double Excitation Contribution (+/-): 0.3493 % / 1.6659 % ||T1||/||T2|| : 6.9729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.232576 | | 5 1 | 1 2 | 15 | | 0.930220 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.043726 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.043726 | | 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.031132 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.030530 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.031132 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.030530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.197974 Printed all double excitations greater than 0.028392 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= 0.359771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316791 8.620321 2 0.360767 9.816978 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= 0.360767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316789 8.620276 2 0.360765 9.816908 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.010886838526147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3653 % Double Excitation Contribution (+/-): 0.1569 % / 0.4778 % ||T1||/||T2|| : 12.5122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.683872 | | 7 3 | 1 1 | 37 | | 0.683872 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003542 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003542 | | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004444 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004444 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009214 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004242 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005920 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003277 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003827 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003874 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003724 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.006423 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003915 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005109 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.003747 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012117 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003827 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003874 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.003747 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003724 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.006423 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003915 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005109 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.003383 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009214 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010511 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | 0.008446 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003635 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | 0.004511 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | 0.003191 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012117 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005920 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004242 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003277 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003848 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004321 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003848 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004321 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004061 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003593 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004587 | | 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003218 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003259 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003429 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008433 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008433 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011016 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003515 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011016 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003515 | | 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.003429 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005641 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004336 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004589 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005533 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.003297 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005476 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.004189 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011428 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.010220 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003317 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004792 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004257 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.010113 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003552 | | 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.003304 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011428 | | 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | 0.003304 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007952 | | 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004189 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005348 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004061 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003593 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004587 | | 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003218 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011016 | | 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.003429 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005533 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008433 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003515 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003259 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003429 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011016 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003515 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005641 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004336 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004589 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008433 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011428 | | 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | 0.003304 | | 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004189 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.003297 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005476 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007952 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.004189 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.010220 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004257 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.010113 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.003552 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011428 | | 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.003304 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003317 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004792 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005348 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003827 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003827 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010511 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | -0.008446 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003635 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | -0.004511 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | -0.003191 | | 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.003383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.199364 Printed all double excitations greater than 0.003187 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3304 % Double Excitation Contribution (+/-): 0.1131 % / 0.5565 % ||T1||/||T2|| : 12.1795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.688176 | | 7 3 | 1 1 | 37 | | 0.688176 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.003452 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003452 | | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.004498 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004498 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.013768 | | 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | 0.004158 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.005038 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.011409 | | 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.004567 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005346 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005577 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003580 | | 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.003422 | | 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.004310 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003750 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003676 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.006178 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004163 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004872 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.005005 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.003422 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.012016 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.003366 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003600 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003750 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.005005 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.003422 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003676 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.006178 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004163 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004872 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.004310 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.003366 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003600 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006808 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004655 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.013768 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.011409 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.004567 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005346 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | -0.004158 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012016 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005577 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005038 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003580 | | 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003422 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003998 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003998 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004173 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003625 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.004508 | | 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003349 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003295 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.003466 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.008292 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.011222 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003578 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.004974 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005333 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.004480 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004740 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003338 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005510 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003280 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.005369 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003789 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.004155 | | 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.006287 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.011239 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.003500 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.010684 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003398 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004874 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004357 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.010404 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003576 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004053 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005281 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004173 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003625 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004508 | | 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003349 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.004974 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003338 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005510 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008292 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003295 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003466 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011222 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003578 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005333 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004480 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004740 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004053 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.003280 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005369 | | 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.006287 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003789 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.003500 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.004155 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.010684 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004357 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.010404 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.003576 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011239 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003398 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004874 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005281 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004871 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006416 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003548 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.005043 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.005242 | | 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004971 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004413 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007151 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003612 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004871 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006416 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003548 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.005043 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006808 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.005242 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004655 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003612 | | 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004971 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004413 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.199329 Printed all double excitations greater than 0.003273 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.316789 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316884 8.622842 Converged root to diff. -0.000094 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.054767959957204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3660 % Double Excitation Contribution (+/-): 0.1568 % / 0.4773 % ||T1||/||T2|| : 12.5190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.683870 | | 7 3 | 1 1 | 37 | | 0.683870 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003541 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003541 | | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004443 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004443 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009199 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004241 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005914 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003275 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003825 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003867 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003720 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.006418 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003910 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005102 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.003740 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012102 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003825 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003867 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.003740 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003720 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.006418 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003910 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005102 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.003381 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009199 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010509 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | 0.008432 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003633 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | 0.004508 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | 0.003193 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012102 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005914 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004241 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003275 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003846 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004323 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003846 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004323 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004059 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003592 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004585 | | 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003218 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003256 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003428 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008429 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008429 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011011 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003515 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011011 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003515 | | 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.003428 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005636 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004333 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004587 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005528 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.003298 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005474 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.004189 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011423 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.010212 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003313 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004789 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004251 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.010108 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003549 | | 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.003303 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011423 | | 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | 0.003303 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007947 | | 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004189 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005347 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004059 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003592 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004585 | | 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003218 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011011 | | 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.003428 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005528 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008429 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003515 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003256 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003428 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011011 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003515 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005636 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004333 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004587 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008429 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011423 | | 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | 0.003303 | | 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004189 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.003298 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005474 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007947 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.004189 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.010212 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004251 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.010108 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.003549 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011423 | | 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.003303 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003313 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004789 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005347 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003825 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003825 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010509 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | -0.008432 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003633 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | -0.004508 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | -0.003193 | | 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.003381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.199365 Printed all double excitations greater than 0.003185 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 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= 0.864072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3684395858 10.0257511281 2 0.7626506106 20.7527787823 3 0.8527860902 23.2054899505 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.003211997100635 @@ 6 2 -108.609000972352320 @@ 6 3 -108.518865492684029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5375 % Double Excitation Contribution : 7.4625 % ||T1||/||T2|| : 3.5214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.945575 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.163661 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.104521 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.060320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.192393 Printed all double excitations greater than 0.054635 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2024 % Double Excitation Contribution : 6.7976 % ||T1||/||T2|| : 3.7028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.956858 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.052886 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.063141 | | 1 1 5 2 | 9 5 1 1 | 53 19 | 1079 | -0.054965 | | 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | -0.054077 | | 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.059375 | | 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.054371 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.076981 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.058440 | | 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.066042 | | 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.056949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.193083 Printed all double excitations greater than 0.052145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.1900 % Double Excitation Contribution : 26.8100 % ||T1||/||T2|| : 1.6523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.794797 | | 6 1 | 1 1 | 1 | | 0.244642 | | 6 1 | 2 2 | 10 | | -0.172727 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.312218 | | 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.121187 | | 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.105399 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.227232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.171102 Printed all double excitations greater than 0.103557 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= 0.852786 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368460 10.026296 2 0.762710 20.754400 3 0.852890 23.208315 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= 0.852890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368459 10.026293 2 0.762710 20.754388 3 0.852889 23.208290 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.518762607123506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5453 % Double Excitation Contribution : 7.4547 % ||T1||/||T2|| : 3.5234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.945616 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.163552 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.104455 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.060268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.192401 Printed all double excitations greater than 0.054607 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2085 % Double Excitation Contribution : 6.7915 % ||T1||/||T2|| : 3.7046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.956892 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.052845 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.063055 | | 1 1 5 2 | 9 5 1 1 | 53 19 | 1079 | -0.054943 | | 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | -0.054054 | | 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.059341 | | 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.054336 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.076951 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.058397 | | 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.066006 | | 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.056938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.193089 Printed all double excitations greater than 0.052121 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.3959 % Double Excitation Contribution : 26.6041 % ||T1||/||T2|| : 1.6610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.796405 | | 6 1 | 1 1 | 1 | | 0.243598 | | 6 1 | 2 2 | 10 | | -0.173036 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.310353 | | 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.121278 | | 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.105486 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.225727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.171343 Printed all double excitations greater than 0.103158 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= 0.762710 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368614 10.030509 2 0.763155 20.766509 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= 0.763155 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368614 10.030494 2 0.763153 20.766459 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.608498236101170 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6051 % Double Excitation Contribution : 7.3949 % ||T1||/||T2|| : 3.5388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.945935 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.162723 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.103852 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.059984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.192463 Printed all double excitations greater than 0.054387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2676 % Double Excitation Contribution : 6.7324 % ||T1||/||T2|| : 3.7220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.957208 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.052376 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.062239 | | 1 1 5 2 | 9 5 1 1 | 53 19 | 1079 | -0.054709 | | 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | -0.053884 | | 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.059095 | | 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.054075 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.076719 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.057862 | | 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.065751 | | 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.056432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.193150 Printed all double excitations greater than 0.051894 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.368614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369282 10.048662 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.369282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369281 10.048641 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.002370826857202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8205 % Double Excitation Contribution : 7.1795 % ||T1||/||T2|| : 3.5956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.947071 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.159753 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.101715 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.058866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.192687 Printed all double excitations greater than 0.053589 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 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= 0.845408 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3180367061 8.6542190018 2 0.7482008872 20.3595818070 3 0.8162710107 22.2118640924 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.053614876853075 @@ 6 2 -108.623450695758152 @@ 6 3 -108.555380572198601 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4386 % Double Excitation Contribution (+/-): 0.2949 % / 1.2665 % ||T1||/||T2|| : 7.9401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.971853 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.033411 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.059285 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.032636 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.026462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198432 Printed all double excitations greater than 0.024991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9815 % Double Excitation Contribution (+/-): 0.3356 % / 1.6829 % ||T1||/||T2|| : 6.9672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.969030 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.044338 | | 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.030687 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.032282 | | 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.034103 | | 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.035220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.197971 Printed all double excitations greater than 0.028415 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.4552 % Double Excitation Contribution (+/-): 9.0191 % / 44.5257 % ||T1||/||T2|| : 0.9314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.619676 | | 6 1 | 1 1 | 1 | | -0.196525 | | 6 1 | 2 2 | 10 | | -0.153725 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.408332 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.281941 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.455045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.136316 Printed all double excitations greater than 0.146349 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= 0.816271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318094 8.655774 2 0.748340 20.363377 3 0.817014 22.232078 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= 0.817014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318094 8.655771 2 0.748338 20.363325 3 0.817003 22.231776 Converged root to diff. 0.000011 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.554648808477268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4415 % Double Excitation Contribution (+/-): 0.2943 % / 1.2641 % ||T1||/||T2|| : 7.9476 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.971868 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.033377 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.059206 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.032590 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.026416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198435 Printed all double excitations greater than 0.024968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9884 % Double Excitation Contribution (+/-): 0.3344 % / 1.6772 % ||T1||/||T2|| : 6.9794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.969036 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.044085 | | 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.030635 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.032215 | | 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.034054 | | 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.035219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.197978 Printed all double excitations greater than 0.028366 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.6099 % Double Excitation Contribution (+/-): 8.7663 % / 43.6239 % ||T1||/||T2|| : 0.9533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.628426 | | 6 1 | 1 1 | 1 | | -0.195258 | | 6 1 | 2 2 | 10 | | -0.157944 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.403959 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.277829 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.449884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.138000 Printed all double excitations greater than 0.144762 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= 0.748338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318228 8.659428 2 0.748660 20.372071 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= 0.748660 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318228 8.659427 2 0.748659 20.372051 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.622992475022031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4493 % Double Excitation Contribution (+/-): 0.2929 % / 1.2578 % ||T1||/||T2|| : 7.9678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.971913 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.033282 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.058985 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.032453 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.026312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198443 Printed all double excitations greater than 0.024906 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0097 % Double Excitation Contribution (+/-): 0.3322 % / 1.6581 % ||T1||/||T2|| : 7.0175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.969096 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.043383 | | 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.030527 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.031977 | | 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.033956 | | 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.034671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198000 Printed all double excitations greater than 0.028215 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.318228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319021 8.681010 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.319021 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319021 8.681005 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.052630517184909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4898 % Double Excitation Contribution (+/-): 0.2860 % / 1.2242 % ||T1||/||T2|| : 8.0757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.972143 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.032794 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.057808 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.031775 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.025691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198484 Printed all double excitations greater than 0.024578 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 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= 0.864072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3684395858 10.0257511281 2 0.7626506106 20.7527787823 3 0.8527860902 23.2054899505 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.003211997100635 @@ 7 2 -108.609000972352320 @@ 7 3 -108.518865492684029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5375 % Double Excitation Contribution : 7.4625 % ||T1||/||T2|| : 3.5214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.945575 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.104521 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.163661 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.060320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.192393 Printed all double excitations greater than 0.054635 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2024 % Double Excitation Contribution : 6.7976 % ||T1||/||T2|| : 3.7028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.956858 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.052886 | | 5 1 1 3 | 4 8 2 1 | 18 25 | 1386 | -0.054965 | | 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | -0.054077 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.063141 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.058440 | | 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.066042 | | 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.054371 | | 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.059375 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.076981 | | 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.056949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.193083 Printed all double excitations greater than 0.052145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.1900 % Double Excitation Contribution : 26.8100 % ||T1||/||T2|| : 1.6523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.794797 | | 7 1 | 1 1 | 1 | | 0.244642 | | 7 1 | 2 2 | 10 | | -0.172727 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.105399 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.312218 | | 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.121187 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.227232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.171102 Printed all double excitations greater than 0.103557 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= 0.852786 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368460 10.026296 2 0.762710 20.754400 3 0.852890 23.208315 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= 0.852890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368459 10.026293 2 0.762710 20.754388 3 0.852889 23.208290 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.518762607123506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5453 % Double Excitation Contribution : 7.4547 % ||T1||/||T2|| : 3.5234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.945616 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.104455 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.163552 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.060268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.192401 Printed all double excitations greater than 0.054607 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2085 % Double Excitation Contribution : 6.7915 % ||T1||/||T2|| : 3.7046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.956892 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.052845 | | 5 1 1 3 | 4 8 2 1 | 18 25 | 1386 | -0.054943 | | 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | -0.054054 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.063055 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.058397 | | 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.066006 | | 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.054336 | | 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.059341 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.076951 | | 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.056938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.193089 Printed all double excitations greater than 0.052121 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.3959 % Double Excitation Contribution : 26.6041 % ||T1||/||T2|| : 1.6610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.796405 | | 7 1 | 1 1 | 1 | | 0.243598 | | 7 1 | 2 2 | 10 | | -0.173036 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.105486 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.310353 | | 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.121278 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.225727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.171343 Printed all double excitations greater than 0.103158 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= 0.762710 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368614 10.030509 2 0.763155 20.766509 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= 0.763155 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368614 10.030494 2 0.763153 20.766459 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.608498236101170 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6051 % Double Excitation Contribution : 7.3949 % ||T1||/||T2|| : 3.5388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.945935 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.103852 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.162723 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.059984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.192463 Printed all double excitations greater than 0.054387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2676 % Double Excitation Contribution : 6.7324 % ||T1||/||T2|| : 3.7220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.957208 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.052376 | | 5 1 1 3 | 4 8 2 1 | 18 25 | 1386 | -0.054709 | | 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | -0.053884 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.062239 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.057862 | | 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.065751 | | 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.054075 | | 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.059095 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.076719 | | 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.056432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.193150 Printed all double excitations greater than 0.051894 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.368614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369282 10.048662 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.369282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369281 10.048641 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.002370826857202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8205 % Double Excitation Contribution : 7.1795 % ||T1||/||T2|| : 3.5956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.947071 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.101715 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.159753 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.058866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.192687 Printed all double excitations greater than 0.053589 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 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= 0.845408 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3180367061 8.6542190018 2 0.7482008872 20.3595818070 3 0.8162710107 22.2118640924 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.053614876853075 @@ 7 2 -108.623450695758152 @@ 7 3 -108.555380572198601 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4386 % Double Excitation Contribution (+/-): 0.2949 % / 1.2665 % ||T1||/||T2|| : 7.9401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.971853 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.032636 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.059285 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.033411 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.026462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198432 Printed all double excitations greater than 0.024991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9815 % Double Excitation Contribution (+/-): 0.3356 % / 1.6829 % ||T1||/||T2|| : 6.9672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.969030 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.044338 | | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.032282 | | 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.034103 | | 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.030687 | | 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.035220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.197971 Printed all double excitations greater than 0.028415 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.4552 % Double Excitation Contribution (+/-): 9.0191 % / 44.5257 % ||T1||/||T2|| : 0.9314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.619676 | | 7 1 | 1 1 | 1 | | -0.196525 | | 7 1 | 2 2 | 10 | | -0.153725 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.281941 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.408332 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.455045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.136316 Printed all double excitations greater than 0.146349 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= 0.816271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318094 8.655774 2 0.748340 20.363377 3 0.817014 22.232078 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= 0.817014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318094 8.655771 2 0.748338 20.363325 3 0.817003 22.231776 Converged root to diff. 0.000011 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.554648808477268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4415 % Double Excitation Contribution (+/-): 0.2943 % / 1.2641 % ||T1||/||T2|| : 7.9476 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.971868 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.032590 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.059206 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.033377 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.026416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198435 Printed all double excitations greater than 0.024968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9884 % Double Excitation Contribution (+/-): 0.3344 % / 1.6772 % ||T1||/||T2|| : 6.9794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.969036 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.044085 | | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.032215 | | 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.034054 | | 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.030635 | | 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.035219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.197978 Printed all double excitations greater than 0.028366 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.6099 % Double Excitation Contribution (+/-): 8.7663 % / 43.6239 % ||T1||/||T2|| : 0.9533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.628426 | | 7 1 | 1 1 | 1 | | -0.195258 | | 7 1 | 2 2 | 10 | | -0.157944 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.277829 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.403959 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.449884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.138000 Printed all double excitations greater than 0.144762 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= 0.748338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318228 8.659428 2 0.748660 20.372071 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= 0.748660 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318228 8.659427 2 0.748659 20.372051 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.622992475022031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4493 % Double Excitation Contribution (+/-): 0.2929 % / 1.2578 % ||T1||/||T2|| : 7.9678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.971913 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.032453 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.058985 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.033282 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.026312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198443 Printed all double excitations greater than 0.024906 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0097 % Double Excitation Contribution (+/-): 0.3322 % / 1.6581 % ||T1||/||T2|| : 7.0175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.969096 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.043383 | | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.031977 | | 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.033956 | | 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.030527 | | 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.034671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198000 Printed all double excitations greater than 0.028215 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.318228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319021 8.681010 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.319021 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319021 8.681005 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.052630517184909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4898 % Double Excitation Contribution (+/-): 0.2860 % / 1.2242 % ||T1||/||T2|| : 8.0757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.972143 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.031775 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.057808 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.032794 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.025691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198484 Printed all double excitations greater than 0.024578 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5726 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.979336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3956565697 10.7663629337 2 0.4096155395 11.1462058229 3 0.9658513236 26.2821514557 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.975995013210621 @@ 8 2 -108.962036043456209 @@ 8 3 -108.405800259343380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4130 % Double Excitation Contribution : 2.5870 % ||T1||/||T2|| : 6.1364 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 | 15 | | 0.685490 | | 7 2 | 1 1 | 7 | | -0.685490 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.012561 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | 0.010255 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.016977 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | 0.014680 | | 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | 0.009690 | | 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | 0.008677 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.009972 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | -0.022534 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | 0.006973 | | 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | 0.009690 | | 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | -0.008677 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.014346 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.013425 | | 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.006870 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.010678 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.008753 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.010678 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.008753 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.013425 | | 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.006870 | | 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | 0.007643 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.012561 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | -0.010255 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.009972 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | 0.022534 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | -0.006973 | | 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | -0.009690 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.016977 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | -0.014680 | | 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | -0.009690 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.014346 | | 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | -0.007643 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | -0.008238 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | -0.007450 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.006656 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.008812 | | 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006668 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.022057 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.016835 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | 0.006923 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.022057 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.006923 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.010378 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.009238 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | 0.009690 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | 0.016835 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.006971 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.006971 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.023094 | | 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.006560 | | 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | -0.012516 | | 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | -0.012516 | | 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.008435 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.023094 | | 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.006560 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | 0.008435 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | -0.011254 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | 0.008238 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | 0.007450 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.006656 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.008812 | | 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006668 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.016835 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | -0.016835 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.022057 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.006923 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.022057 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | -0.006923 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | -0.010378 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.009238 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | -0.009690 | | 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | -0.012516 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.006971 | | 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.008435 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.006971 | | 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | 0.012516 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.023094 | | 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.006560 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.023094 | | 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.006560 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | -0.008435 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | 0.011254 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.012561 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.011087 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | 0.018698 | | 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | 0.009690 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.014997 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.011671 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | 0.010843 | | 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | -0.009690 | | 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006662 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.017743 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.010255 | | 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.007007 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.007140 | | 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | 0.010375 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014346 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.012449 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.009847 | | 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006456 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011245 | | 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | 0.006910 | | 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | 0.006781 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.012561 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | -0.010843 | | 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | 0.009690 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.011671 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.010255 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.011087 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | -0.018698 | | 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | -0.009690 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.007140 | | 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.007007 | | 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | -0.010375 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014346 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.012449 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.009847 | | 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006456 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011245 | | 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | -0.006910 | | 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | -0.006781 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.017743 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.014997 | | 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197396 Printed all double excitations greater than 0.006434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9049 % Double Excitation Contribution : 4.0951 % ||T1||/||T2|| : 4.8393 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 | 15 | | 0.682397 | | 7 2 | 1 1 | 7 | | 0.682397 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.074897 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.043586 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.074897 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.043586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.195862 Printed all double excitations greater than 0.040473 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2951 % Double Excitation Contribution : 14.7049 % ||T1||/||T2|| : 2.4084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 16 | | 0.642888 | | 7 2 | 2 1 | 8 | | 0.642796 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.095294 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.095285 | | 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | 0.094152 | | 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | 0.094141 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.088700 | | 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.088546 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.105242 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.105252 | | 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.088562 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.088711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.184711 Printed all double excitations greater than 0.076694 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.965851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.395733 10.768438 2 0.409713 11.148851 3 0.965947 26.284748 Converged root to diff. -0.000095 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.405704822018137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4130 % Double Excitation Contribution : 2.5870 % ||T1||/||T2|| : 6.1364 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 | 15 | | 0.685490 | | 7 2 | 1 1 | 7 | | -0.685490 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.012561 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | 0.010255 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.016977 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | 0.014680 | | 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | 0.009690 | | 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | 0.008677 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.009972 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | -0.022534 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | 0.006973 | | 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | 0.009690 | | 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | -0.008677 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.014346 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.013425 | | 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.006870 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.010678 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.008753 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.010678 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.008753 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.013425 | | 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.006870 | | 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | 0.007643 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.012561 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | -0.010255 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.009972 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | 0.022534 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | -0.006973 | | 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | -0.009690 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.016977 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | -0.014680 | | 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | -0.009690 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.014346 | | 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | -0.007643 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | -0.008238 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | -0.007450 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.006656 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.008812 | | 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006668 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.022057 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.016835 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | 0.006923 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.022057 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.006923 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.010378 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.009238 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | 0.009690 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | 0.016835 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.006971 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.006971 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.023094 | | 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.006560 | | 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | -0.012516 | | 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | -0.012516 | | 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.008435 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.023094 | | 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.006560 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | 0.008435 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | -0.011254 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | 0.008238 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | 0.007450 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.006656 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.008812 | | 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006668 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.016835 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | -0.016835 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.022057 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.006923 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.022057 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | -0.006923 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | -0.010378 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.009238 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | -0.009690 | | 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | -0.012516 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.006971 | | 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.008435 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.006971 | | 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | 0.012516 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.023094 | | 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.006560 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.023094 | | 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.006560 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | -0.008435 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | 0.011254 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.012561 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.011087 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | 0.018698 | | 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | 0.009690 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.014997 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.011671 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | 0.010843 | | 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | -0.009690 | | 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006662 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.017743 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.010255 | | 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.007007 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.007140 | | 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | 0.010375 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014346 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.012449 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.009847 | | 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006456 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011245 | | 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | 0.006910 | | 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | 0.006781 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.012561 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | -0.010843 | | 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | 0.009690 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.011671 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.010255 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.011087 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | -0.018698 | | 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | -0.009690 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.007140 | | 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.007007 | | 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | -0.010375 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014346 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.012449 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.009847 | | 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006456 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011245 | | 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | -0.006910 | | 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | -0.006781 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.017743 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.014997 | | 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197396 Printed all double excitations greater than 0.006434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9085 % Double Excitation Contribution : 4.0915 % ||T1||/||T2|| : 4.8416 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 | 15 | | 0.682407 | | 7 2 | 1 1 | 7 | | 0.682407 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.074802 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.043563 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.074802 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.043563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.195866 Printed all double excitations greater than 0.040455 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3325 % Double Excitation Contribution : 14.6675 % ||T1||/||T2|| : 2.4120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 16 | | 0.643018 | | 7 2 | 2 1 | 8 | | 0.642933 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.095234 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.095225 | | 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | 0.093874 | | 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | 0.093864 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.088620 | | 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.088330 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.105143 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.105154 | | 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.088341 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.088631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.184751 Printed all double excitations greater than 0.076596 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= 0.409713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.398426 10.841729 2 0.412885 11.235175 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= 0.412885 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.398414 10.841410 2 0.412871 11.234797 Converged root to diff. 0.000014 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.958780359923708 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4309 % Double Excitation Contribution : 2.5691 % ||T1||/||T2|| : 6.1583 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 | 15 | | 0.685426 | | 7 2 | 1 1 | 7 | | -0.685426 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.012496 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | 0.010163 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.017061 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | 0.014874 | | 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | 0.009680 | | 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | 0.008675 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.010047 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | -0.022625 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | 0.007053 | | 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | 0.009680 | | 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | -0.008675 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.014270 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.013390 | | 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.006931 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.010642 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.008781 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.010642 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.008781 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.013390 | | 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.006931 | | 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | 0.007680 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.012496 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | -0.010163 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.010047 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | 0.022625 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | -0.007053 | | 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | -0.009680 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.017061 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | -0.014874 | | 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | -0.009680 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.014270 | | 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | -0.007680 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | -0.008213 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | -0.007431 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.006653 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.008782 | | 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006673 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.021947 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.016701 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | 0.006915 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.021947 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.006915 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.010258 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.009134 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | 0.009643 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | 0.016701 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.006929 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.006929 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.022984 | | 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.006543 | | 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | -0.012491 | | 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | -0.012491 | | 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.008424 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.022984 | | 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.006543 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | 0.008424 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | -0.011213 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | 0.008213 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | 0.007431 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.006653 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.008782 | | 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006673 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.016701 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | -0.016701 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.021947 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.006915 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.021947 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | -0.006915 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | -0.010258 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.009134 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | -0.009643 | | 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | -0.012491 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.006929 | | 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.008424 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.006929 | | 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | 0.012491 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.022984 | | 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.006543 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.022984 | | 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.006543 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | -0.008424 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | 0.011213 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.012496 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.010562 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | 0.018862 | | 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | 0.009680 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.014801 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.011316 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | 0.011111 | | 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | -0.009680 | | 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006640 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.017548 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.010163 | | 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.006971 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.006903 | | 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | 0.010184 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014270 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.012253 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.009705 | | 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006440 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011127 | | 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | 0.006863 | | 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | 0.006773 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.012496 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | -0.011111 | | 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | 0.009680 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.011316 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.010163 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.010562 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | -0.018862 | | 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | -0.009680 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.006903 | | 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.006971 | | 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | -0.010184 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014270 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.012253 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.009705 | | 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006440 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011127 | | 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | -0.006863 | | 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | -0.006773 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.017548 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.014801 | | 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197414 Printed all double excitations greater than 0.006411 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0347 % Double Excitation Contribution : 3.9653 % ||T1||/||T2|| : 4.9213 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 | 15 | | 0.682738 | | 7 2 | 1 1 | 7 | | 0.682738 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.071379 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.042964 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.071379 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.042964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195995 Printed all double excitations greater than 0.039826 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.398414 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.398468 10.842861 Converged root to diff. -0.000053 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.973183744224869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4309 % Double Excitation Contribution : 2.5691 % ||T1||/||T2|| : 6.1583 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 | 15 | | 0.685426 | | 7 2 | 1 1 | 7 | | -0.685426 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.012496 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | 0.010163 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.017061 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | 0.014874 | | 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | 0.009680 | | 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | 0.008675 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.010047 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | -0.022625 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | 0.007053 | | 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | 0.009680 | | 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | -0.008675 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.014270 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.013390 | | 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.006931 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.010642 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.008781 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.010642 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.008781 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.013390 | | 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.006931 | | 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | 0.007680 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.012496 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | -0.010163 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.010047 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | 0.022625 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | -0.007053 | | 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | -0.009680 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.017061 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | -0.014874 | | 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | -0.009680 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.014270 | | 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | -0.007680 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | -0.008213 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | -0.007431 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.006653 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.008782 | | 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006673 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.021947 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.016701 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | 0.006915 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.021947 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.006915 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.010258 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.009134 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | 0.009643 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | 0.016701 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.006929 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.006929 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.022984 | | 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.006543 | | 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | -0.012491 | | 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | -0.012491 | | 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.008424 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.022984 | | 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.006543 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | 0.008424 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | -0.011213 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | 0.008213 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | 0.007431 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.006653 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.008782 | | 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006673 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.016701 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | -0.016701 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.021947 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.006915 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.021947 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | -0.006915 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | -0.010258 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.009134 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | -0.009643 | | 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | -0.012491 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.006929 | | 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.008424 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.006929 | | 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | 0.012491 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.022984 | | 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.006543 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.022984 | | 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.006543 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | -0.008424 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | 0.011213 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.012496 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.010562 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | 0.018862 | | 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | 0.009680 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.014801 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.011316 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | 0.011111 | | 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | -0.009680 | | 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006640 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.017548 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.010163 | | 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.006971 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.006903 | | 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | 0.010184 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014270 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.012253 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.009705 | | 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006440 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011127 | | 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | 0.006863 | | 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | 0.006773 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.012496 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | -0.011111 | | 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | 0.009680 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.011316 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.010163 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.010562 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | -0.018862 | | 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | -0.009680 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.006903 | | 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.006971 | | 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | -0.010184 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014270 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.012253 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.009705 | | 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006440 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011127 | | 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | -0.006863 | | 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | -0.006773 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.017548 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.014801 | | 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197414 Printed all double excitations greater than 0.006411 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11427 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.896637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3588241379 9.7641014789 2 0.3882481066 10.5647683987 3 0.7950593400 21.6346651693 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.012827445075288 @@ 8 2 -108.983403476280444 @@ 8 3 -108.576592242970023 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3222 % Double Excitation Contribution (+/-): 0.1151 % / 0.5627 % ||T1||/||T2|| : 12.1054 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 | 15 | | 0.688280 | | 7 2 | 1 1 | 7 | | 0.688280 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003442 | | 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003442 | | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003767 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.005044 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006789 | | 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.004504 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.009136 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009013 | | 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004504 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.003398 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.006548 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.004052 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.006548 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.004052 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.003398 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003985 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003767 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.007017 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.009136 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004726 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009013 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.003298 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.005044 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006789 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003985 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004183 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003637 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004521 | | 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.003348 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011291 | | 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.003475 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003371 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005587 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003584 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003329 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004997 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005390 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.004525 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004755 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008367 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.003523 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.010853 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | -0.003437 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004924 | | 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.005370 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011311 | | 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.006306 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004064 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004442 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.004454 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.010509 | | 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | -0.003609 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003803 | | 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004163 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005301 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004183 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003637 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004521 | | 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.003348 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003329 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008367 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004997 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011291 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003584 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005390 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.004525 | | 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.003475 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004755 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003371 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005587 | | 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005370 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.006306 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.003523 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003803 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.010853 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.004454 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.010509 | | 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | -0.003609 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004064 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004442 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011311 | | 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004163 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | -0.003437 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004924 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005301 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004897 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006455 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.008413 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006465 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.004475 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.005132 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005090 | | 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004974 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.008627 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003575 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.005093 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.003434 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005105 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007194 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.003743 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.006260 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004220 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004938 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005638 | | 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003597 | | 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003425 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004897 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006455 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.007017 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004726 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005090 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.003298 | | 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004974 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.005132 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003575 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.005093 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.008413 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006465 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.003434 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005105 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007194 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.003743 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.006260 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004220 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004938 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005638 | | 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003597 | | 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003425 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.008627 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | -0.004475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.199321 Printed all double excitations greater than 0.003293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7972 % Double Excitation Contribution (+/-): 0.1429 % / 1.0598 % ||T1||/||T2|| : 9.0632 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 | 15 | | -0.689963 | | 7 2 | 1 1 | 7 | | 0.689963 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.038265 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | 0.022127 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.038265 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.022127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198794 Printed all double excitations greater than 0.021934 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5289 % Double Excitation Contribution (+/-): 0.6988 % / 96.7723 % ||T1||/||T2|| : 0.1611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 23 | | -0.099211 | | 8 1 | 1 2 | 4 | | 0.118666 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.671232 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.671232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.031805 Printed all double excitations greater than 0.197455 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.795059 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359254 9.775791 2 0.388874 10.581800 3 0.797936 21.712948 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.797936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359243 9.775513 2 0.388861 10.581438 3 0.797860 21.710887 Converged root to diff. 0.000076 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.573791136665463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3240 % Double Excitation Contribution (+/-): 0.1147 % / 0.5614 % ||T1||/||T2|| : 12.1210 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 | 15 | | 0.688257 | | 7 2 | 1 1 | 7 | | 0.688257 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003444 | | 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003444 | | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003763 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.005047 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006803 | | 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.004503 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.009123 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009018 | | 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004503 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.003397 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.006538 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.004054 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.006538 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.004054 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.003397 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003989 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003763 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006970 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.009123 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004710 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009018 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.005047 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006803 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003989 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004181 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003635 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004518 | | 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.003348 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011276 | | 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.003474 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003369 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005572 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003583 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003322 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004993 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005377 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.004515 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004752 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008349 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.003519 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.010815 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | -0.003430 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004913 | | 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.005371 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011295 | | 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.006303 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004062 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004436 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.004431 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.010485 | | 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | -0.003602 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003800 | | 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004161 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005297 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004181 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003635 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004518 | | 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.003348 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003322 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008349 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004993 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011276 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003583 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005377 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.004515 | | 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.003474 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004752 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003369 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005572 | | 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005371 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.006303 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.003519 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003800 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.010815 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.004431 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.010485 | | 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | -0.003602 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004062 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004436 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011295 | | 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004161 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | -0.003430 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004913 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005297 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004892 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006447 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.008360 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006478 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.004462 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.005107 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005106 | | 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004973 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.008605 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003568 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.005081 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.003432 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005090 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007185 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.003731 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.006244 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004209 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004923 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005624 | | 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003593 | | 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003424 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004892 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006447 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006970 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004710 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005106 | | 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004973 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.005107 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003568 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.005081 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.008360 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006478 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.003432 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005090 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007185 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.003731 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.006244 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004209 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004923 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005624 | | 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003593 | | 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003424 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.008605 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | -0.004462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.199323 Printed all double excitations greater than 0.003289 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8061 % Double Excitation Contribution (+/-): 0.1425 % / 1.0514 % ||T1||/||T2|| : 9.0971 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 | 15 | | -0.689968 | | 7 2 | 1 1 | 7 | | 0.689968 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.037873 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | 0.022048 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.037873 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.022048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198802 Printed all double excitations greater than 0.021853 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5650 % Double Excitation Contribution (+/-): 0.6947 % / 96.7403 % ||T1||/||T2|| : 0.1623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 23 | | -0.100250 | | 8 1 | 1 2 | 4 | | 0.119282 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.671064 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.671064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.032031 Printed all double excitations greater than 0.197418 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= 0.388861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.360682 9.814655 2 0.390938 10.637973 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= 0.390938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.360676 9.814506 2 0.390931 10.637783 Converged root to diff. 0.000007 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.980720249230515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3300 % Double Excitation Contribution (+/-): 0.1132 % / 0.5567 % ||T1||/||T2|| : 12.1762 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 | 15 | | 0.688178 | | 7 2 | 1 1 | 7 | | 0.688178 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003452 | | 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003452 | | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003750 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.005063 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006840 | | 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.004498 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.009082 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009023 | | 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004498 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.003391 | | 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | -0.003296 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.006505 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.004056 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.006505 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.004056 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.003391 | | 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | -0.003296 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003996 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003750 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006820 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.009082 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004659 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009023 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.005063 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006840 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003996 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004172 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003625 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004509 | | 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.003349 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011225 | | 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.003468 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003340 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005512 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003578 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003297 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004975 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005336 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.004482 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004742 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008294 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | 0.003279 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.003502 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.010691 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | -0.003400 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004875 | | 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.005369 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011242 | | 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.006289 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004054 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004414 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.004363 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.010409 | | 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | -0.003578 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003789 | | 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004155 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005282 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004172 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003625 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004509 | | 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.003349 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003297 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008294 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004975 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011225 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003578 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005336 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.004482 | | 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.003468 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004742 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003340 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005512 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | 0.003279 | | 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005369 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.006289 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.003502 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003789 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.010691 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.004363 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.010409 | | 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | -0.003578 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004054 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004414 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011242 | | 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004155 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | -0.003400 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004875 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005282 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004873 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006419 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.008189 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006513 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.004413 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.005010 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005148 | | 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004971 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.008527 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003549 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.005045 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.003422 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005041 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007153 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.003678 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.006181 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004167 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004876 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005580 | | 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003580 | | 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003421 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004873 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006419 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006820 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004659 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005148 | | 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004971 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.005010 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003549 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.005045 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.008189 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006513 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.003422 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005041 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007153 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.003678 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.006181 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004167 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004876 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005580 | | 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003580 | | 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003421 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.008527 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | -0.004413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.199329 Printed all double excitations greater than 0.003274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8353 % Double Excitation Contribution (+/-): 0.1406 % / 1.0241 % ||T1||/||T2|| : 9.2119 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 | 15 | | -0.689986 | | 7 2 | 1 1 | 7 | | 0.689986 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.036592 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | 0.021834 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.036592 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.021834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198832 Printed all double excitations greater than 0.021584 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.360676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.360755 9.816650 Converged root to diff. -0.000079 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.010896332453413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3300 % Double Excitation Contribution (+/-): 0.1132 % / 0.5567 % ||T1||/||T2|| : 12.1762 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 | 15 | | 0.688178 | | 7 2 | 1 1 | 7 | | 0.688178 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003452 | | 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003452 | | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003750 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.005063 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006840 | | 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.004498 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.009082 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009023 | | 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004498 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.003391 | | 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | -0.003296 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.006505 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.004056 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.006505 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.004056 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.003391 | | 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | -0.003296 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003996 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003750 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006820 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.009082 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004659 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009023 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.005063 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006840 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003996 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004172 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003625 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004509 | | 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.003349 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011225 | | 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.003468 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003340 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005512 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003578 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003297 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004975 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005336 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.004482 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004742 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008294 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | 0.003279 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.003502 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.010691 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | -0.003400 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004875 | | 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.005369 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011242 | | 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.006289 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004054 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004414 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.004363 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.010409 | | 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | -0.003578 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003789 | | 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004155 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005282 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004172 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003625 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004509 | | 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.003349 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003297 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008294 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004975 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011225 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003578 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005336 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.004482 | | 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.003468 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004742 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003340 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005512 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | 0.003279 | | 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005369 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.006289 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.003502 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003789 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.010691 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.004363 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.010409 | | 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | -0.003578 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004054 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004414 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011242 | | 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004155 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | -0.003400 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004875 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005282 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004873 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006419 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.008189 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006513 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.004413 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.005010 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005148 | | 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004971 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.008527 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003549 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.005045 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.003422 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005041 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007153 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.003678 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.006181 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004167 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004876 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005580 | | 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003580 | | 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003421 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004873 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006419 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006820 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004659 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005148 | | 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004971 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.005010 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003549 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.005045 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.008189 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006513 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.003422 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005041 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007153 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.003678 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.006181 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004167 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004876 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005580 | | 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003580 | | 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003421 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.008527 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | -0.004413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.199329 Printed all double excitations greater than 0.003274 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.9869810955 Total MP2 energy: -109.3526164316 Total CC2 energy: -109.3581953024 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6779467 | 18.44787 | 148792.091 | 94.82 | | ^1Ag | 2 | 0.7883464 | 21.45200 | 173022.024 | 96.57 | | ^1Ag | 3 | 0.8140438 | 22.15126 | 178661.957 | 92.00 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6300844 | 17.14547 | 138287.550 | 98.54 | | ^3Ag | 2 | 0.7452570 | 20.27947 | 163564.998 | 98.98 | | ^3Ag | 3 | 0.7892130 | 21.47558 | 173212.239 | 98.91 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5315020 | 14.46291 | 116651.209 | 93.35 | | ^1B3u | 2 | 0.7317733 | 19.91256 | 160605.675 | 97.03 | | ^1B3u | 3 | 0.7561280 | 20.57529 | 165950.917 | 95.08 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4338571 | 11.80585 | 95220.623 | 98.59 | | ^3B3u | 2 | 0.7029972 | 19.12953 | 154290.049 | 99.06 | | ^3B3u | 3 | 0.7511078 | 20.43868 | 164849.104 | 98.44 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5315020 | 14.46291 | 116651.209 | 93.35 | | ^1B2u | 2 | 0.7317733 | 19.91256 | 160605.675 | 97.03 | | ^1B2u | 3 | 0.7561280 | 20.57529 | 165950.917 | 95.08 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4338571 | 11.80585 | 95220.623 | 98.59 | | ^3B2u | 2 | 0.7029972 | 19.12953 | 154290.049 | 99.06 | | ^3B2u | 3 | 0.7511078 | 20.43868 | 164849.104 | 98.44 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8215588 | 22.35575 | 180311.315 | 96.89 | | ^1B1g | 2 | 0.8260207 | 22.47717 | 181290.586 | 97.12 | | ^1B1g | 3 | 1.2074729 | 32.85701 | 265009.670 | 94.87 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8084494 | 21.99903 | 177434.139 | 99.19 | | ^3B1g | 2 | 0.8267757 | 22.49771 | 181456.292 | 99.08 | | ^3B1g | 3 | 1.1990428 | 32.62762 | 263159.481 | 98.59 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4313721 | 11.73823 | 94675.227 | 97.84 | | ^1B1u | 2 | 0.6128110 | 16.67543 | 134496.459 | 97.26 | | ^1B1u | 3 | 0.6951418 | 18.91577 | 152565.979 | 94.70 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3327143 | 9.05362 | 73022.338 | 99.52 | | ^3B1u | 2 | 0.3741769 | 10.18187 | 82122.338 | 99.50 | | ^3B1u | 3 | 0.6635943 | 18.05732 | 145642.122 | 98.62 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3728346 | 10.14534 | 81827.727 | 95.50 | | ^1B2g | 2 | 0.7840013 | 21.33376 | 172068.386 | 96.51 | | ^1B2g | 3 | 0.8652671 | 23.54512 | 189904.172 | 94.00 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3236875 | 8.80799 | 71041.196 | 98.88 | | ^3B2g | 2 | 0.7674979 | 20.88468 | 168446.327 | 98.95 | | ^3B2g | 3 | 0.8544151 | 23.24982 | 187522.432 | 98.33 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3728346 | 10.14534 | 81827.727 | 95.50 | | ^1B3g | 2 | 0.7840013 | 21.33376 | 172068.386 | 96.51 | | ^1B3g | 3 | 0.8652671 | 23.54512 | 189904.172 | 94.00 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3236875 | 8.80799 | 71041.196 | 98.88 | | ^3B3g | 2 | 0.7674979 | 20.88468 | 168446.327 | 98.95 | | ^3B3g | 3 | 0.8544151 | 23.24982 | 187522.432 | 98.33 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4119070 | 11.20856 | 90403.138 | 98.19 | | ^1Au | 2 | 0.4313718 | 11.73822 | 94675.173 | 97.84 | | ^1Au | 3 | 0.9997754 | 27.20527 | 219425.334 | 95.71 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3741774 | 10.18189 | 82122.447 | 99.50 | | ^3Au | 2 | 0.4107876 | 11.17810 | 90157.465 | 99.33 | | ^3Au | 3 | 0.9879272 | 26.88287 | 216824.962 | 98.81 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.6802486465 2 ^1Ag -108.5698489464 3 ^1Ag -108.5441515240 1 ^3Ag -108.7281108576 2 ^3Ag -108.6129383276 3 ^3Ag -108.5689822629 1 ^1B3u -108.8266932838 2 ^1B3u -108.6264219967 3 ^1B3u -108.6020672822 1 ^3B3u -108.9243382169 2 ^3B3u -108.6551981084 3 ^3B3u -108.6070875098 1 ^1B2u -108.8266932838 2 ^1B2u -108.6264219967 3 ^1B2u -108.6020672822 1 ^3B2u -108.9243382169 2 ^3B2u -108.6551981084 3 ^3B2u -108.6070875098 1 ^1B1g -108.5366364936 2 ^1B1g -108.5321746048 3 ^1B1g -108.1507223887 1 ^3B1g -108.5497458744 2 ^3B1g -108.5314195947 3 ^3B1g -108.1591524715 1 ^1B1u -108.9268232242 2 ^1B1u -108.7453843391 3 ^1B1u -108.6630535487 1 ^3B1u -109.0254810463 2 ^3B1u -108.9840183960 3 ^3B1u -108.6946009620 1 ^1B2g -108.9853607411 2 ^1B2g -108.5741940440 3 ^1B2g -108.4929282200 1 ^3B2g -109.0345077959 2 ^3B2g -108.5906973585 3 ^3B2g -108.5037802264 1 ^1B3g -108.9853607411 2 ^1B3g -108.5741940440 3 ^1B3g -108.4929282200 1 ^3B3g -109.0345077959 2 ^3B3g -108.5906973585 3 ^3B3g -108.5037802264 1 ^1Au -108.9462882933 2 ^1Au -108.9268234718 3 ^1Au -108.3584199086 1 ^3Au -108.9840178993 2 ^3Au -108.9474076629 3 ^3Au -108.3702680767 Total SCF energy: -108.9869810955 Total RSTAR energy: -109.3581953024 Total CCSD energy: -109.3535791106 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6816063 | 18.54745 | 149595.294 | 93.71 | | ^1Ag | 2 | 0.7773350 | 21.15236 | 170605.321 | 89.37 | | ^1Ag | 3 | 0.8267886 | 22.49806 | 181459.121 | 78.79 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6325084 | 17.21143 | 138819.542 | 98.53 | | ^3Ag | 2 | 0.7424467 | 20.20300 | 162948.222 | 98.63 | | ^3Ag | 3 | 0.7786542 | 21.18826 | 170894.848 | 98.77 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5187614 | 14.11622 | 113854.973 | 87.62 | | ^1B3u | 2 | 0.7217074 | 19.63866 | 158396.473 | 95.87 | | ^1B3u | 3 | 0.7564374 | 20.58371 | 166018.828 | 93.19 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4287908 | 11.66799 | 94108.698 | 98.17 | | ^3B3u | 2 | 0.6951308 | 18.91547 | 152563.572 | 98.93 | | ^3B3u | 3 | 0.7441067 | 20.24817 | 163312.549 | 96.76 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5187614 | 14.11622 | 113854.973 | 87.62 | | ^1B2u | 2 | 0.7217074 | 19.63866 | 158396.473 | 95.87 | | ^1B2u | 3 | 0.7564374 | 20.58371 | 166018.828 | 93.19 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4287908 | 11.66799 | 94108.698 | 98.17 | | ^3B2u | 2 | 0.6951308 | 18.91547 | 152563.572 | 98.93 | | ^3B2u | 3 | 0.7441067 | 20.24817 | 163312.549 | 96.76 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8019425 | 21.82197 | 176006.042 | 92.21 | | ^1B1g | 2 | 0.8089141 | 22.01167 | 177536.122 | 94.13 | | ^1B1g | 3 | 0.8522481 | 23.19085 | 187046.825 | 1.24 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7919809 | 21.55090 | 173819.709 | 97.49 | | ^3B1g | 2 | 0.8072647 | 21.96679 | 177174.127 | 97.56 | | ^3B1g | 3 | 0.8317903 | 22.63416 | 182556.861 | 14.70 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4178487 | 11.37024 | 91707.192 | 96.50 | | ^1B1u | 2 | 0.6115847 | 16.64207 | 134227.322 | 96.25 | | ^1B1u | 3 | 0.7028265 | 19.12488 | 154252.582 | 94.16 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3164049 | 8.60981 | 69442.837 | 99.43 | | ^3B1u | 2 | 0.3620830 | 9.85278 | 79468.030 | 99.38 | | ^3B1u | 3 | 0.6652929 | 18.10354 | 146014.916 | 98.52 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3712459 | 10.10211 | 81479.052 | 94.23 | | ^1B2g | 2 | 0.7734041 | 21.04540 | 169742.571 | 94.88 | | ^1B2g | 3 | 0.8640717 | 23.51259 | 189641.817 | 90.87 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3206400 | 8.72506 | 70372.348 | 98.75 | | ^3B2g | 2 | 0.7578810 | 20.62299 | 166335.658 | 98.59 | | ^3B2g | 3 | 0.8454081 | 23.00473 | 185545.633 | 96.85 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3712459 | 10.10211 | 81479.052 | 94.23 | | ^1B3g | 2 | 0.7734041 | 21.04540 | 169742.571 | 94.88 | | ^1B3g | 3 | 0.8640717 | 23.51259 | 189641.817 | 90.87 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3206400 | 8.72506 | 70372.348 | 98.75 | | ^3B3g | 2 | 0.7578810 | 20.62299 | 166335.658 | 98.59 | | ^3B3g | 3 | 0.8454081 | 23.00473 | 185545.633 | 96.85 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4020362 | 10.93996 | 88236.743 | 97.56 | | ^1Au | 2 | 0.4178488 | 11.37024 | 91707.212 | 96.50 | | ^1Au | 3 | 0.9793359 | 26.64909 | 214939.382 | 90.38 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3620833 | 9.85279 | 79468.102 | 99.38 | | ^3Au | 2 | 0.3958470 | 10.77155 | 86878.383 | 99.00 | | ^3Au | 3 | 0.8966372 | 24.39874 | 196789.121 | 4.30 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.6719727917 2 ^1Ag -108.5762440651 3 ^1Ag -108.5267905111 1 ^3Ag -108.7210707331 2 ^3Ag -108.6111323755 3 ^3Ag -108.5749248833 1 ^1B3u -108.8348176789 2 ^1B3u -108.6318716691 3 ^1B3u -108.5971416660 1 ^3B3u -108.9247883277 2 ^3B3u -108.6584483231 3 ^3B3u -108.6094723796 1 ^1B2u -108.8348176789 2 ^1B2u -108.6318716691 3 ^1B2u -108.5971416660 1 ^3B2u -108.9247883277 2 ^3B2u -108.6584483231 3 ^3B2u -108.6094723796 1 ^1B1g -108.5516365686 2 ^1B1g -108.5446650113 3 ^1B1g -108.5013310584 1 ^3B1g -108.5615982363 2 ^3B1g -108.5463143823 3 ^3B1g -108.5217888432 1 ^1B1u -108.9357303927 2 ^1B1u -108.7419944278 3 ^1B1u -108.6507526268 1 ^3B1u -109.0371742594 2 ^3B1u -108.9914961193 3 ^3B1u -108.6882861953 1 ^1B2g -108.9823332282 2 ^1B2g -108.5801750442 3 ^1B2g -108.4895074061 1 ^3B2g -109.0329390986 2 ^3B2g -108.5956980795 3 ^3B2g -108.5081709928 1 ^1B3g -108.9823332282 2 ^1B3g -108.5801750442 3 ^1B3g -108.4895074061 1 ^3B3g -109.0329390986 2 ^3B3g -108.5956980795 3 ^3B3g -108.5081709928 1 ^1Au -108.9515429241 2 ^1Au -108.9357303025 3 ^1Au -108.3742432198 1 ^3Au -108.9914957914 2 ^3Au -108.9577320658 3 ^3Au -108.4569418926 Total SCF energy: -108.9869810955 Total RSTAR energy: -109.3535791106 Total CC3 energy: -109.3716515829 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6765732 | 18.41049 | 148490.650 | 91.02 | | ^1Ag | 2 | 0.7357924 | 20.02193 | 161487.755 | 17.12 | | ^1Ag | 3 | 0.7709496 | 20.97861 | 169203.884 | 12.16 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6286575 | 17.10664 | 137974.370 | 98.14 | | ^3Ag | 2 | 0.7386548 | 20.09982 | 162115.978 | 98.23 | | ^3Ag | 3 | 0.7714628 | 20.99257 | 169316.514 | 98.26 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5114276 | 13.91665 | 112245.388 | 81.44 | | ^1B3u | 2 | 0.7122478 | 19.38125 | 156320.317 | 94.78 | | ^1B3u | 3 | 0.7483509 | 20.36366 | 164244.038 | 83.82 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4274544 | 11.63163 | 93815.391 | 97.50 | | ^3B3u | 2 | 0.6875283 | 18.70860 | 150895.014 | 98.56 | | ^3B3u | 3 | 0.7021088 | 19.10535 | 154095.065 | 31.28 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5114276 | 13.91665 | 112245.388 | 81.44 | | ^1B2u | 2 | 0.7122478 | 19.38125 | 156320.317 | 94.78 | | ^1B2u | 3 | 0.7483509 | 20.36366 | 164244.038 | 83.82 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4274544 | 11.63163 | 93815.391 | 97.50 | | ^3B2u | 2 | 0.6875283 | 18.70860 | 150895.014 | 98.56 | | ^3B2u | 3 | 0.7021088 | 19.10535 | 154095.065 | 31.28 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7447034 | 20.26441 | 163443.497 | 0.71 | | ^1B1g | 2 | 0.7914008 | 21.53511 | 173692.398 | 86.71 | | ^1B1g | 3 | 0.7984051 | 21.72571 | 175229.658 | 89.83 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7177668 | 19.53143 | 157531.600 | 0.03 | | ^3B1g | 2 | 0.7417421 | 20.18383 | 162793.583 | 10.79 | | ^3B1g | 3 | 0.7856457 | 21.37851 | 172429.291 | 70.99 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4128705 | 11.23478 | 90614.606 | 96.03 | | ^1B1u | 2 | 0.5903535 | 16.06434 | 129567.609 | 95.75 | | ^1B1u | 3 | 0.6976497 | 18.98402 | 153116.418 | 92.48 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3168836 | 8.62284 | 69547.916 | 99.37 | | ^3B1u | 2 | 0.3607647 | 9.81691 | 79178.709 | 99.33 | | ^3B1u | 3 | 0.6603474 | 17.96897 | 144929.490 | 97.98 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3692808 | 10.04864 | 81047.757 | 92.82 | | ^1B2g | 2 | 0.7631533 | 20.76646 | 167492.798 | 93.27 | | ^1B2g | 3 | 0.8528890 | 23.20829 | 187187.492 | 73.40 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3190211 | 8.68100 | 70017.030 | 98.49 | | ^3B2g | 2 | 0.7486591 | 20.37205 | 164311.680 | 98.01 | | ^3B2g | 3 | 0.8170028 | 22.23178 | 179311.381 | 47.61 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3692808 | 10.04864 | 81047.757 | 92.82 | | ^1B3g | 2 | 0.7631533 | 20.76646 | 167492.798 | 93.27 | | ^1B3g | 3 | 0.8528890 | 23.20829 | 187187.492 | 73.40 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3190211 | 8.68100 | 70017.030 | 98.49 | | ^3B3g | 2 | 0.7486591 | 20.37205 | 164311.680 | 98.01 | | ^3B3g | 3 | 0.8170028 | 22.23178 | 179311.381 | 47.61 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3984678 | 10.84286 | 87453.581 | 97.43 | | ^1Au | 2 | 0.4128712 | 11.23480 | 90614.759 | 96.03 | | ^1Au | 3 | 0.9659468 | 26.28475 | 212000.807 | 85.33 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3607553 | 9.81665 | 79176.625 | 99.33 | | ^3Au | 2 | 0.3909313 | 10.63778 | 85799.510 | 98.84 | | ^3Au | 3 | 0.7978604 | 21.71089 | 175110.126 | 2.57 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.6950783955 2 ^1Ag -108.6358592246 3 ^1Ag -108.6007019558 1 ^3Ag -108.7429940902 2 ^3Ag -108.6329968321 3 ^3Ag -108.6001887745 1 ^1B3u -108.8602239579 2 ^1B3u -108.6594038069 3 ^1B3u -108.6233006772 1 ^3B3u -108.9441972075 2 ^3B3u -108.6841233059 3 ^3B3u -108.6695427992 1 ^1B2u -108.8602239579 2 ^1B2u -108.6594038069 3 ^1B2u -108.6233006772 1 ^3B2u -108.9441972075 2 ^3B2u -108.6841233059 3 ^3B2u -108.6695427992 1 ^1B1g -108.6269482085 2 ^1B1g -108.5802507810 3 ^1B1g -108.5732465052 1 ^3B1g -108.6538847956 2 ^3B1g -108.6299094351 3 ^3B1g -108.5860059182 1 ^1B1u -108.9587810544 2 ^1B1u -108.7812981111 3 ^1B1u -108.6740018433 1 ^3B1u -109.0547679600 2 ^3B1u -109.0108868385 3 ^3B1u -108.7113042308 1 ^1B2g -109.0023708269 2 ^1B2g -108.6084982361 3 ^1B2g -108.5187626071 1 ^3B2g -109.0526305172 2 ^3B2g -108.6229924750 3 ^3B2g -108.5546488085 1 ^1B3g -109.0023708269 2 ^1B3g -108.6084982361 3 ^1B3g -108.5187626071 1 ^3B3g -109.0526305172 2 ^3B3g -108.6229924750 3 ^3B3g -108.5546488085 1 ^1Au -108.9731837442 2 ^1Au -108.9587803599 3 ^1Au -108.4057048220 1 ^3Au -109.0108963325 2 ^3Au -108.9807202492 3 ^3Au -108.5737911367 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 7527.574 1796.104 Date and time (Linux) : Wed Oct 9 09:55:10 2019 Host name : nazare090.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 hours 5 minutes 28 seconds Total wall time used in DALTON: 29 minutes 56 seconds Date and time (Linux) : Wed Oct 9 09:55:10 2019 Host name : nazare090.cluster