************************************************************************ *************** 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 08:32:51 2019 Host name : nazare089.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 1.900 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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 0.95000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- 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 0.9500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9500000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 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: 1.005437 0.000000 Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.005437 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 7.077874 0.000000 1.000000 0.000000 IC 7.077874 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 71402.65 MHz ( 2.381736 cm-1) @ Nuclear repulsion energy : 25.789473684211 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 0.39 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 -15.723382 -1.394222 -0.453891 Huckel EHT eigenvalues for symmetry : 2 -0.667020 Huckel EHT eigenvalues for symmetry : 3 -0.667020 Huckel EHT eigenvalues for symmetry : 5 -15.705435 -0.804733 -0.195938 Huckel EHT eigenvalues for symmetry : 6 -0.350380 Huckel EHT eigenvalues for symmetry : 7 -0.350380 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 08:32:52 2019 Host name : nazare089.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 -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 -108.542259869 3.36D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.003989 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.952090040 7.10D-01 -4.10D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.987600 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.970613912 1.29D-01 -1.85D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.995749 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.971860478 2.74D-02 -1.25D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.995119 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 5 -108.971930157 3.54D-03 -6.97D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.995321 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.971931447 3.04D-04 -1.29D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.995309 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -108.971931453 3.44D-05 -6.68D-09 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.995313 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.971931453 5.65D-06 -1.41D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.995313 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -108.971931453 5.69D-07 -3.69D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.971931453361 5.69D-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 -15.64887143 -1.53864796 -0.64109204 0.40994234 0.52863957 1.04435599 1.56801212 2.02475892 3.07786433 3.86806494 4.51242547 4.79465926 5.73614481 7.67770143 9.01353020 11.70622725 2 B3u -0.65597145 0.51184322 1.40183967 2.56607425 3.91239947 4.09419252 5.42130945 5.59872523 3 B2u -0.65597145 0.51184322 1.40183967 2.56607425 3.91239947 4.09419252 5.42130945 5.59872523 4 B1g 1.04435599 3.86806494 4.79465926 5 B1u -15.64238538 -0.74715464 0.42451740 0.75066096 1.23478419 1.54829633 1.91854795 2.50218632 4.59417243 4.91536632 5.24632504 5.53744889 6.34485232 11.47631799 12.11478548 29.20856504 6 B2g 0.20747811 0.72917216 1.94242381 3.28963704 4.52783417 4.70876881 6.35039916 7.29593265 7 B3g 0.20747811 0.72917216 1.94242381 3.28963704 4.52783417 4.70876881 6.35039916 7.29593265 8 Au 1.54829633 4.91536632 5.53744889 E(LUMO) : 0.20747811 au (symmetry 6) - E(HOMO) : -0.64109204 au (symmetry 1) ------------------------------------------ gap : 0.84857015 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.164 0.033 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.971931453361 @ Nuclear repulsion: 25.789473684211 @ Electronic energy: -134.761405137572 @ Final gradient norm: 0.000000569178 Date and time (Linux) : Wed Oct 9 08:32:52 2019 Host name : nazare089.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 0.7037 -0.0345 0.0141 0.0395 0.0524 0.0000 -0.2065 2 N :s -0.0088 0.5998 0.2657 -0.1553 0.1626 0.0000 -1.1823 3 N :s 0.0048 -0.0065 -0.0164 -0.5468 0.0735 -0.0000 0.8466 4 N :s 0.0000 -0.1386 0.2059 2.1411 0.0966 -0.0000 -1.3197 5 N :pz -0.0060 -0.4121 0.7212 -0.1462 -0.1082 0.0000 0.2908 6 N :pz 0.0038 0.1002 -0.0844 -0.0956 -0.7759 -0.0000 -0.8821 7 N :pz 0.0022 0.1191 -0.1007 -0.1281 1.4657 -0.0000 0.9516 8 N :dxx 0.0005 -0.0047 0.0036 -0.0581 -0.0080 -0.0027 0.1026 9 N :dyy 0.0005 -0.0047 0.0036 -0.0581 -0.0080 0.0027 0.1026 10 N :dzz 0.0011 0.0151 -0.0136 -0.0696 0.0347 -0.0000 0.1150 11 N :dxx 0.0015 -0.0084 -0.0041 -0.4058 0.0588 0.2967 0.8349 12 N :dyy 0.0015 -0.0084 -0.0041 -0.4058 0.0588 -0.2967 0.8349 13 N :dzz 0.0011 0.0037 -0.0142 -0.4510 -0.0540 -0.0000 0.1118 14 N :fxxz -0.0001 -0.0013 0.0001 0.0003 0.0498 -0.0013 0.0319 15 N :fyyz -0.0001 -0.0013 0.0001 0.0003 0.0498 0.0013 0.0319 16 N :fzzz -0.0001 -0.0052 0.0032 0.0077 0.0679 0.0000 0.0791 Orbital 8 9 10 11 12 13 1 N :s 0.5413 -0.2570 0.0000 -0.3250 -0.0000 -0.6162 2 N :s 2.4622 -1.0758 0.0000 -1.1882 -0.0000 -1.9198 3 N :s -0.3379 -0.2124 -0.0000 0.8383 0.0000 0.9824 4 N :s 0.0558 0.8013 -0.0000 -0.1549 -0.0000 0.0421 5 N :pz 1.1131 2.1297 -0.0000 0.0456 0.0000 -0.1861 6 N :pz -1.9131 -3.6633 0.0000 -1.2834 -0.0000 4.2045 7 N :pz 0.4705 -0.5974 0.0000 0.6642 -0.0000 -0.3610 8 N :dxx -0.0675 0.0063 -0.1189 -0.1014 0.3931 0.0823 9 N :dyy -0.0675 0.0063 0.1189 -0.1014 -0.3931 0.0823 10 N :dzz -0.0387 -0.0089 0.0000 0.5643 -0.0000 0.2250 11 N :dxx -0.2634 -0.2165 0.1087 0.4609 -0.1582 0.3653 12 N :dyy -0.2634 -0.2165 -0.1087 0.4609 0.1582 0.3653 13 N :dzz -0.9504 0.4807 -0.0000 -0.2515 0.0000 0.1046 14 N :fxxz 0.1102 0.1667 0.2831 0.1290 0.1115 -0.6190 15 N :fyyz 0.1102 0.1667 -0.2831 0.1290 -0.1115 -0.6190 16 N :fzzz 0.1696 0.3562 -0.0000 0.2621 -0.0000 -0.6672 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6477 -0.0691 0.0107 -3.0108 0.0000 0.7206 -0.4676 2 N :px -0.0268 -1.0046 0.6027 4.6658 -0.0000 -0.5810 4.0330 3 N :px -0.0567 0.8070 -0.1676 0.3984 -0.0000 -0.2164 -0.2964 4 N :dxz -0.0238 0.0198 0.0003 0.0406 -0.0000 0.5893 -0.3445 5 N :dxz -0.0377 0.0469 0.6837 0.0222 -0.0000 -0.3669 0.2128 6 N :fxxx -0.0003 0.0725 -0.0301 -0.3279 -0.1352 0.0496 -0.5704 7 N :fxyy -0.0003 0.0725 -0.0301 -0.3279 0.4057 0.0496 -0.5704 8 N :fxzz 0.0066 0.0695 -0.0254 -0.3836 -0.0000 -0.1725 -0.6978 Orbital 8 1 N :px 0.9405 2 N :px -2.4592 3 N :px -0.1126 4 N :dxz -0.5104 5 N :dxz 0.3591 6 N :fxxx 0.4410 7 N :fxyy 0.4410 8 N :fxzz -0.1072 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6477 -0.0691 0.0107 -3.0108 0.0000 0.7206 -0.4676 2 N :py -0.0268 -1.0046 0.6027 4.6658 -0.0000 -0.5810 4.0330 3 N :py -0.0567 0.8070 -0.1676 0.3984 -0.0000 -0.2164 -0.2964 4 N :dyz -0.0238 0.0198 0.0003 0.0406 -0.0000 0.5893 -0.3445 5 N :dyz -0.0377 0.0469 0.6837 0.0222 0.0000 -0.3669 0.2128 6 N :fxxy -0.0003 0.0725 -0.0301 -0.3279 0.4057 0.0496 -0.5704 7 N :fyyy -0.0003 0.0725 -0.0301 -0.3279 -0.1352 0.0496 -0.5704 8 N :fyzz 0.0066 0.0695 -0.0254 -0.3836 0.0000 -0.1725 -0.6978 Orbital 8 1 N :py 0.9405 2 N :py -2.4592 3 N :py -0.1126 4 N :dyz -0.5104 5 N :dyz 0.3591 6 N :fxxy 0.4410 7 N :fyyy 0.4410 8 N :fyzz -0.1072 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0053 -0.2377 0.7862 2 N :dxy 0.5935 0.2174 -0.3165 3 N :fxyz -0.0027 0.5662 0.2231 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7050 0.0010 -0.0423 -0.0358 -0.0604 -0.0000 0.1375 2 N :s -0.0072 0.6257 -0.4335 -0.0116 0.2486 -0.0000 0.9671 3 N :s 0.0040 0.0044 -0.1618 0.9121 0.1403 0.0000 -1.6558 4 N :s -0.0029 0.0331 -6.1531 -18.0242 -9.1919 0.0000 8.5130 5 N :pz -0.0048 0.3481 -0.0305 0.1863 -0.5562 0.0000 0.7686 6 N :pz 0.0036 -0.0225 0.0956 1.0150 0.4644 -0.0000 0.3390 7 N :pz 0.0021 -0.0210 3.4908 5.7371 3.7232 -0.0000 -2.0527 8 N :dxx 0.0004 0.0022 -0.0234 0.0933 0.0277 0.0118 -0.1826 9 N :dyy 0.0004 0.0022 -0.0234 0.0933 0.0277 -0.0118 -0.1826 10 N :dzz 0.0013 -0.0013 -0.0093 0.0539 -0.0306 -0.0000 -0.1390 11 N :dxx 0.0014 0.0063 -0.0494 0.8172 0.3691 -0.4795 -1.2794 12 N :dyy 0.0014 0.0063 -0.0494 0.8172 0.3691 0.4795 -1.2794 13 N :dzz 0.0016 -0.0014 -0.2639 0.4395 -0.4040 0.0000 -1.4874 14 N :fxxz -0.0000 0.0012 0.0149 -0.0358 0.0054 0.0086 0.0384 15 N :fyyz -0.0000 0.0012 0.0149 -0.0358 0.0054 -0.0086 0.0384 16 N :fzzz -0.0004 0.0013 0.0234 0.0086 0.0427 0.0000 0.0283 Orbital 8 9 10 11 12 1 N :s 0.3584 -0.1326 -0.0000 -0.0589 0.0000 2 N :s 1.9190 -0.0632 -0.0000 -0.2070 0.0000 3 N :s -0.2377 2.2030 0.0000 0.2794 -0.0000 4 N :s 8.4376 -0.9034 -0.0000 2.3471 0.0000 5 N :pz -1.4755 1.2372 -0.0000 -1.1738 0.0000 6 N :pz 0.1885 -3.3387 0.0000 0.3879 -0.0000 7 N :pz -2.7005 -0.9265 0.0000 -0.3752 -0.0000 8 N :dxx -0.0055 0.2905 -0.3957 0.1038 -0.1533 9 N :dyy -0.0055 0.2905 0.3957 0.1038 0.1533 10 N :dzz -0.0950 0.2798 0.0000 0.0323 -0.0000 11 N :dxx -0.7294 0.6660 0.3265 -0.2469 -0.1270 12 N :dyy -0.7294 0.6660 -0.3265 -0.2469 0.1270 13 N :dzz 0.2940 1.7656 -0.0000 0.1474 0.0000 14 N :fxxz -0.0968 -0.0720 -0.1644 0.3727 0.4931 15 N :fyyz -0.0968 -0.0720 0.1644 0.3727 -0.4931 16 N :fzzz -0.0586 -0.2488 -0.0000 -0.2037 -0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6414 0.3521 0.6789 -3.3182 -0.0000 -0.3654 -2.4361 2 N :px -0.1311 0.8346 0.4274 5.7227 0.0000 0.7132 8.7298 3 N :px 0.6678 -1.8421 1.0038 0.5529 0.0000 0.9073 0.1462 4 N :dxz 0.0144 0.0000 0.0048 0.0018 -0.0000 0.3804 0.1546 5 N :dxz -0.0204 0.3127 -1.9726 -0.9544 -0.0000 -1.7078 -1.3593 6 N :fxxx 0.0119 -0.0545 0.0197 -0.2978 -0.1556 0.0428 -0.9471 7 N :fxyy 0.0119 -0.0545 0.0197 -0.2978 0.4667 0.0428 -0.9471 8 N :fxzz 0.0152 -0.0978 0.1584 -0.3763 -0.0000 0.7084 -0.6131 Orbital 8 1 N :px 0.2493 2 N :px -1.5006 3 N :px -0.3989 4 N :dxz 1.0302 5 N :dxz 1.2535 6 N :fxxx 0.1103 7 N :fxyy 0.1103 8 N :fxzz -0.8731 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6414 0.3521 0.6789 -3.3182 -0.0000 -0.3654 -2.4361 2 N :py -0.1311 0.8346 0.4274 5.7227 0.0000 0.7132 8.7298 3 N :py 0.6678 -1.8421 1.0038 0.5529 0.0000 0.9073 0.1462 4 N :dyz 0.0144 0.0000 0.0048 0.0018 -0.0000 0.3804 0.1546 5 N :dyz -0.0204 0.3127 -1.9726 -0.9544 -0.0000 -1.7078 -1.3593 6 N :fxxy 0.0119 -0.0545 0.0197 -0.2978 0.4667 0.0428 -0.9471 7 N :fyyy 0.0119 -0.0545 0.0197 -0.2978 -0.1556 0.0428 -0.9471 8 N :fyzz 0.0152 -0.0978 0.1584 -0.3763 -0.0000 0.7084 -0.6131 Orbital 8 1 N :py 0.2493 2 N :py -1.5006 3 N :py -0.3989 4 N :dyz 1.0302 5 N :dyz 1.2535 6 N :fxxy 0.1103 7 N :fyyy 0.1103 8 N :fyzz -0.8731 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0236 -0.7915 0.3065 2 N :dxy 0.9590 0.6530 0.2540 3 N :fxyz -0.0171 -0.3289 -0.9862 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 08:32:52 2019 Host name : nazare089.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 81 Number of t2 amplitudes : 13764 Total number of amplitudes in ccsd : 13845 Iter. 1: Coupled cluster MP2 energy : -109.3585533611183394 Iter. 1: Coupled cluster CC2 energy : -109.3584007718594222 Iter. 2: Coupled cluster CC2 energy : -109.3626055336146408 Iter. 3: Coupled cluster CC2 energy : -109.3631955403687783 Iter. 4: Coupled cluster CC2 energy : -109.3631308012331402 Iter. 5: Coupled cluster CC2 energy : -109.3631298203002586 Iter. 6: Coupled cluster CC2 energy : -109.3631317096535440 Iter. 7: Coupled cluster CC2 energy : -109.3631316415359720 Iter. 8: Coupled cluster CC2 energy : -109.3631315774625250 Iter. 9: Coupled cluster CC2 energy : -109.3631315776910498 CC2 energy converged to within 0.10D-07 is -109.363131577691 Final 2-norm of the CC vector function: 3.44216489D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9719314534 Total MP2 energy: -109.3585533611 Total CC2 energy: -109.3631315777 +--------------------------------------------+ ! 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: 13845 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6881126277 18.7244970908 2 0.7883229642 21.4513590599 3 0.8157453389 22.1975598352 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.675018950036744 @@ 1 2 -108.574808613508907 @@ 1 3 -108.547386238757070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0581 % Double Excitation Contribution : 4.9419 % ||T1||/||T2|| : 4.3858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.963802 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.093473 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.093473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.194995 Printed all double excitations greater than 0.044461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7665 % Double Excitation Contribution : 3.2335 % ||T1||/||T2|| : 5.4705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.714650 | | 2 2 | 1 1 | 40 | | -0.324509 | | 3 3 | 1 1 | 47 | | -0.324509 | | 5 5 | 1 2 | 68 | | 0.486612 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | -0.037593 | | 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.047796 | | 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.050157 | | 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.050157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.196740 Printed all double excitations greater than 0.035964 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6269 % Double Excitation Contribution : 7.3731 % ||T1||/||T2|| : 3.5444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | -0.560532 | | 5 5 | 1 2 | 68 | | 0.775420 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.112264 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.112264 | | 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | -0.082623 | | 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | -0.082623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.192486 Printed all double excitations greater than 0.054307 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27609 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6370507176 17.3350318368 2 0.7416400609 20.1810526415 3 0.7988354712 21.7374189266 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.726080860128675 @@ 1 2 -108.621491516834908 @@ 1 3 -108.564296106519762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6640 % Double Excitation Contribution (+/-): 0.4519 % / 0.8841 % ||T1||/||T2|| : 8.5936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.958905 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 46 22 | (+) 4378 | -0.029852 | | 7 1 5 3 | 1 1 2 1 | 46 25 | (+) 5812 | -0.029852 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.041127 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.041127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.198660 Printed all double excitations greater than 0.023117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0098 % Double Excitation Contribution (+/-): 0.2868 % / 0.7034 % ||T1||/||T2|| : 9.9993 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | -0.733885 | | 5 5 | 1 2 | 68 | | -0.630900 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | 0.021037 | | 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | 0.021037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.199007 Printed all double excitations greater than 0.019902 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7865 % Double Excitation Contribution (+/-): 0.4345 % / 0.7790 % ||T1||/||T2|| : 9.0225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | -0.402622 | | 2 2 | 1 1 | 40 | | 0.606326 | | 3 3 | 1 1 | 47 | | 0.606326 | | 5 5 | 1 2 | 68 | | 0.244526 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 47 40 | (+) 1121 | -0.022203 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.028025 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.028025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198783 Printed all double excitations greater than 0.022032 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5448706244 14.8266839047 2 0.7503582642 20.4182870220 3 0.7572644203 20.6062130886 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.818260953313285 @@ 2 2 -108.612773313500711 @@ 2 3 -108.605867157418373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1130 % Double Excitation Contribution : 5.8870 % ||T1||/||T2|| : 3.9983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.954189 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.130978 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.103699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.194024 Printed all double excitations greater than 0.048526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6094 % Double Excitation Contribution : 3.3906 % ||T1||/||T2|| : 5.3379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.784783 | | 2 1 | 1 3 | 15 | | 0.587676 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.056751 | | 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.041295 | | 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.048468 | | 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.052944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196580 Printed all double excitations greater than 0.036827 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9252 % Double Excitation Contribution : 4.0748 % ||T1||/||T2|| : 4.8519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | -0.647522 | | 2 1 | 1 3 | 15 | | 0.730366 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.042882 | | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | 0.047259 | | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | -0.041573 | | 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.067118 | | 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.063999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.195883 Printed all double excitations greater than 0.040372 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4465385347 12.1509316310 2 0.7185231421 19.5520092835 3 0.7555192439 20.5587244227 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.916593043039455 @@ 2 2 -108.644608435588978 @@ 2 3 -108.607612333830573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7350 % Double Excitation Contribution (+/-): 0.3272 % / 0.9378 % ||T1||/||T2|| : 8.8347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.969987 | | 6 5 | 2 2 | 47 | | 0.198951 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.033676 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.033655 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.046443 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.023246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198731 Printed all double excitations greater than 0.022494 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9612 % Double Excitation Contribution (+/-): 0.3501 % / 0.6887 % ||T1||/||T2|| : 9.7604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.782287 | | 2 1 | 1 3 | 15 | | 0.599978 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 7 3 1 2 | 28 70 | (+) 3685 | -0.028502 | | 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.027404 | | 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.025639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198958 Printed all double excitations greater than 0.020384 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6595 % Double Excitation Contribution (+/-): 0.3552 % / 0.9853 % ||T1||/||T2|| : 8.5791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | -0.598053 | | 2 1 | 1 3 | 15 | | 0.785131 | +-----------------------------------------------------------------------------+ | 8 1 5 3 | 1 7 1 1 | 24 31 | (+) 5187 | -0.024991 | | 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.032393 | | 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.034148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198655 Printed all double excitations greater than 0.023156 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5448706244 14.8266839047 2 0.7503582642 20.4182870220 3 0.7572644203 20.6062130886 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.818260953313271 @@ 3 2 -108.612773313500711 @@ 3 3 -108.605867157418373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1130 % Double Excitation Contribution : 5.8870 % ||T1||/||T2|| : 3.9983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.954189 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.103699 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.130978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.194024 Printed all double excitations greater than 0.048526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6094 % Double Excitation Contribution : 3.3906 % ||T1||/||T2|| : 5.3379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.784783 | | 3 1 | 1 3 | 15 | | 0.587676 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.041295 | | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.056751 | | 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.052944 | | 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.048468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196580 Printed all double excitations greater than 0.036827 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9252 % Double Excitation Contribution : 4.0748 % ||T1||/||T2|| : 4.8519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | -0.647522 | | 3 1 | 1 3 | 15 | | 0.730366 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | 0.047259 | | 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.042882 | | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | -0.041573 | | 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.063999 | | 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.067118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.195883 Printed all double excitations greater than 0.040372 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4465385347 12.1509316310 2 0.7185231421 19.5520092835 3 0.7555192439 20.5587244227 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.916593043039455 @@ 3 2 -108.644608435588964 @@ 3 3 -108.607612333830573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7350 % Double Excitation Contribution (+/-): 0.3272 % / 0.9378 % ||T1||/||T2|| : 8.8347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.969987 | | 7 5 | 2 2 | 47 | | 0.198951 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.046443 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.033676 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.023246 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.033655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198731 Printed all double excitations greater than 0.022494 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9612 % Double Excitation Contribution (+/-): 0.3501 % / 0.6887 % ||T1||/||T2|| : 9.7604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.782287 | | 3 1 | 1 3 | 15 | | 0.599978 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 11 3 1 2 | 35 70 | (+) 3692 | -0.028502 | | 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.025639 | | 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.027404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198958 Printed all double excitations greater than 0.020384 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6595 % Double Excitation Contribution (+/-): 0.3552 % / 0.9853 % ||T1||/||T2|| : 8.5791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | -0.598053 | | 3 1 | 1 3 | 15 | | 0.785131 | +-----------------------------------------------------------------------------+ | 4 2 1 1 | 1 5 1 3 | 1 19 | (+) 4816 | -0.024991 | | 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.034148 | | 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.032393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198655 Printed all double excitations greater than 0.023156 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10816 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8330993084 22.6697853661 2 0.8373822401 22.7863298658 3 1.2102502200 32.9325837274 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.530032269283751 @@ 4 2 -108.525749337596437 @@ 4 3 -108.152881357661670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1053 % Double Excitation Contribution : 2.8947 % ||T1||/||T2|| : 5.7919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.695839 | | 3 2 | 1 1 | 10 | | 0.695839 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.038619 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.036531 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.036531 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.038619 | | 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | 0.035187 | | 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | 0.035187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197084 Printed all double excitations greater than 0.034028 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2996 % Double Excitation Contribution : 2.7004 % ||T1||/||T2|| : 6.0026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.696548 | | 3 2 | 1 1 | 10 | | 0.696548 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.033873 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.033873 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | 0.033873 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | 0.033873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197281 Printed all double excitations greater than 0.032866 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.9326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2865 % Double Excitation Contribution : 4.7135 % ||T1||/||T2|| : 4.4962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | 0.975439 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.080205 | | 8 1 1 5 | 2 7 3 2 | 8 78 | 10578 | 0.081599 | | 7 1 2 5 | 7 7 1 2 | 16 78 | 10586 | 0.081599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.195230 Printed all double excitations greater than 0.043421 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21603 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8195051780 22.2998702593 2 0.8382559521 22.8101047789 3 1.2002558240 32.6606223773 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.543626399737505 @@ 4 2 -108.524875625591093 @@ 4 3 -108.162875753684418 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2271 % Double Excitation Contribution (+/-): 0.1774 % / 0.5954 % ||T1||/||T2|| : 11.3308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.703082 | | 3 2 | 1 1 | 10 | | 0.703082 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 2 | 16 8 | (-) 387 | -0.003929 | | 3 2 1 1 | 1 2 2 3 | 8 16 | (-) 803 | 0.003929 | | 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.006666 | | 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.004588 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005181 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.007805 | | 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.003961 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.004995 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.009536 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | -0.004466 | | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.009008 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005181 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.007805 | | 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.003961 | | 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.004588 | | 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | -0.006666 | | 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | -0.005140 | | 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | 0.008199 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | 0.010265 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.008199 | | 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | 0.005140 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.007828 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.011720 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.004995 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.009536 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.009008 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | 0.004466 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.007828 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.011720 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.004859 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.009236 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.009307 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.010842 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.004282 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.005045 | | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.015500 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.003818 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.007415 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.010607 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.004453 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.005070 | | 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | -0.004467 | | 2 1 3 1 | 2 13 1 2 | 18 26 | (+) 3552 | -0.004794 | | 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.004157 | | 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.004983 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (+) 3554 | -0.003568 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.004243 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.005628 | | 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.003631 | | 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.014451 | | 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.003820 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | 0.004181 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | -0.004289 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.007189 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.004407 | | 4 2 1 2 | 2 7 2 1 | 5 46 | (+) 4119 | -0.004794 | | 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.004157 | | 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.004983 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (+) 4121 | 0.003568 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | 0.004243 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | -0.005628 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.004859 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.009236 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.009307 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.010842 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | 0.004282 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | -0.005045 | | 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.014451 | | 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.004407 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.015500 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.007415 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.010607 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | 0.004453 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | -0.005070 | | 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | -0.004467 | | 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | -0.003820 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | 0.004181 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | -0.004289 | | 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.003818 | | 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.003631 | | 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.007189 | | 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.003686 | | 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.004558 | | 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.008849 | | 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | -0.003686 | | 3 5 5 2 | 1 1 2 1 | 49 25 | (-) 6527 | 0.003695 | | 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | 0.004135 | | 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.004558 | | 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.008849 | | 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | -0.004135 | | 5 2 3 5 | 12 1 1 2 | 39 49 | (-) 7837 | -0.003695 | | 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.004187 | | 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.004187 | | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.004380 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | -0.009554 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (-) 8991 | -0.004954 | | 8 5 1 1 | 3 1 1 3 | 3 29 | (+) 9054 | -0.004495 | | 8 5 1 1 | 3 1 1 3 | 3 29 | (-) 9054 | 0.004275 | | 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.004020 | | 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | -0.012611 | | 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.005383 | | 7 5 2 1 | 4 2 1 3 | 13 30 | (-) 9095 | 0.003937 | | 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | -0.004118 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.003620 | | 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | 0.003910 | | 6 5 3 1 | 3 14 1 2 | 20 28 | (-) 9040 | -0.003927 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.015664 | | 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.006330 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.004380 | | 7 6 2 2 | 6 6 1 1 | 15 48 | (-) 9655 | -0.004954 | | 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | 0.003910 | | 7 6 2 2 | 1 8 1 1 | 10 50 | (-) 9712 | -0.003927 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.003620 | | 6 6 3 2 | 7 8 1 1 | 24 50 | (+) 9726 | -0.004495 | | 6 6 3 2 | 7 8 1 1 | 24 50 | (-) 9726 | 0.004275 | | 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.004020 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | 0.009554 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | -0.015664 | | 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.006330 | | 8 7 1 3 | 3 2 1 1 | 3 52 | (-) 9767 | 0.003937 | | 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | -0.012611 | | 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.005383 | | 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | -0.004118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.199226 Printed all double excitations greater than 0.003517 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1308 % Double Excitation Contribution (+/-): 0.1833 % / 0.6859 % ||T1||/||T2|| : 10.6792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.703086 | | 3 2 | 1 1 | 10 | | 0.703086 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 8 8 | (-) 379 | 0.008339 | | 3 2 1 1 | 2 1 3 2 | 16 8 | (-) 387 | -0.003970 | | 3 2 1 1 | 1 1 2 3 | 8 15 | (+) 750 | -0.004104 | | 3 2 1 1 | 1 2 2 3 | 8 16 | (-) 803 | -0.003970 | | 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.006752 | | 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.004709 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.006752 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005094 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.009691 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | -0.004517 | | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.009212 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | -0.006752 | | 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.004709 | | 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.006752 | | 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | -0.005190 | | 4 1 2 2 | 1 4 1 1 | 22 25 | (-) 1294 | -0.010197 | | 4 1 2 2 | 2 4 1 1 | 23 25 | (-) 1295 | 0.005166 | | 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.005190 | | 4 1 2 2 | 1 5 1 1 | 22 26 | (+) 1347 | 0.004625 | | 4 1 2 2 | 1 5 1 1 | 22 26 | (-) 1347 | 0.005166 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.005190 | | 4 1 2 2 | 1 7 1 1 | 22 28 | (+) 1453 | -0.006044 | | 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | -0.005190 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.007939 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.011942 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | -0.005094 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | -0.009691 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | -0.009212 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.004517 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.007939 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.011942 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.004963 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.009400 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.009416 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.010990 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.004321 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.005090 | | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.018168 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.003855 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.007517 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.010752 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.004507 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.005134 | | 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | -0.004506 | | 2 1 3 1 | 6 10 1 1 | 22 10 | (-) 3092 | -0.004269 | | 2 1 3 1 | 2 13 1 2 | 18 26 | (+) 3552 | -0.004848 | | 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.004201 | | 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.005044 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.004269 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.005681 | | 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.016048 | | 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.003847 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | 0.004215 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | -0.004322 | | 8 1 5 1 | 3 10 2 1 | 29 10 | (-) 3099 | 0.004269 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.008140 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.003947 | | 4 2 1 2 | 2 7 2 1 | 5 46 | (+) 4119 | 0.004848 | | 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.004201 | | 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | -0.005044 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.004269 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.005681 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.004963 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.009400 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | 0.009416 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | -0.010990 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.004321 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.005090 | | 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | -0.016048 | | 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | -0.003947 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | -0.018168 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | 0.007517 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.010752 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.004507 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.005134 | | 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.004506 | | 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.003847 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.004215 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.004322 | | 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | -0.003855 | | 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | -0.008140 | | 4 5 1 5 | 1 8 3 2 | 7 75 | (-) 4962 | 0.003847 | | 8 5 5 5 | 3 7 2 2 | 29 74 | (-) 4955 | -0.003847 | | 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.003769 | | 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | -0.004597 | | 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | -0.009010 | | 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.003769 | | 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.004185 | | 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.004597 | | 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.009010 | | 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | -0.004185 | | 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.004229 | | 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | -0.004229 | | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.005335 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | -0.010848 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (-) 8991 | -0.008139 | | 8 5 1 1 | 3 1 1 3 | 3 29 | (+) 9054 | -0.004532 | | 8 5 1 1 | 3 1 1 3 | 3 29 | (-) 9054 | 0.004324 | | 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.004074 | | 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | -0.012778 | | 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.005432 | | 7 5 2 1 | 4 2 1 3 | 13 30 | (-) 9095 | 0.003986 | | 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | -0.004740 | | 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | 0.004003 | | 6 5 3 1 | 3 14 1 2 | 20 28 | (-) 9040 | -0.003960 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.017817 | | 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.007351 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.005335 | | 7 6 2 2 | 6 6 1 1 | 15 48 | (-) 9655 | 0.008139 | | 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | -0.004003 | | 7 6 2 2 | 1 8 1 1 | 10 50 | (-) 9712 | 0.003960 | | 6 6 3 2 | 7 8 1 1 | 24 50 | (+) 9726 | 0.004532 | | 6 6 3 2 | 7 8 1 1 | 24 50 | (-) 9726 | -0.004324 | | 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | -0.004074 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.010848 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.017817 | | 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | 0.007351 | | 8 7 1 3 | 3 2 1 1 | 3 52 | (-) 9767 | -0.003986 | | 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.012778 | | 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | 0.005432 | | 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | 0.004740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.199129 Printed all double excitations greater than 0.003729 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.6606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6900 % Double Excitation Contribution (+/-): 0.3810 % / 0.9290 % ||T1||/||T2|| : 8.6796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | 0.990326 | +-----------------------------------------------------------------------------+ | 7 1 5 2 | 1 1 2 1 | 46 22 | (+) 1159 | -0.029843 | | 1 6 3 5 | 11 1 1 2 | 35 46 | (+) 2420 | -0.029843 | | 8 1 1 5 | 2 7 3 2 | 8 78 | (-) 10578 | -0.040282 | | 7 1 2 5 | 7 7 1 2 | 16 78 | (-) 10586 | -0.040282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198686 Printed all double excitations greater than 0.022891 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13617 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 43 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4731774929 12.8758145596 2 0.6430261314 17.4976311195 3 0.7081865013 19.2707349800 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.889954084762081 @@ 5 2 -108.720105446255957 @@ 5 3 -108.654945076361756 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8762 % Double Excitation Contribution : 2.1238 % ||T1||/||T2|| : 6.7886 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 | 43 | | -0.687539 | | 7 3 | 1 1 | 51 | | 0.687539 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | 0.030872 | | 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | -0.030872 | | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.034308 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.034308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.197865 Printed all double excitations greater than 0.029147 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1643 % Double Excitation Contribution : 2.8357 % ||T1||/||T2|| : 5.8536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.384836 | | 6 2 | 1 1 | 43 | | 0.619893 | | 7 3 | 1 1 | 51 | | 0.619893 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.010538 | | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.009123 | | 5 1 1 1 | 12 2 3 3 | 40 28 | 2308 | -0.011323 | | 5 1 1 1 | 10 3 2 3 | 24 29 | 2376 | 0.012483 | | 5 1 1 1 | 7 4 2 3 | 21 30 | 2457 | -0.012131 | | 5 1 1 1 | 7 4 3 3 | 35 30 | 2471 | 0.007851 | | 5 1 1 1 | 14 4 3 3 | 42 30 | 2478 | 0.007851 | | 6 1 2 1 | 5 2 1 3 | 47 28 | 2315 | -0.011323 | | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.009893 | | 5 2 1 2 | 2 3 1 1 | 2 42 | 3446 | -0.007878 | | 5 2 1 2 | 5 3 1 1 | 5 42 | 3449 | -0.014444 | | 5 2 1 2 | 6 3 1 1 | 6 42 | 3450 | -0.022853 | | 5 2 1 2 | 14 3 2 1 | 28 42 | 3472 | 0.010790 | | 5 2 1 2 | 2 3 3 1 | 30 42 | 3474 | 0.007332 | | 5 2 1 2 | 2 4 1 1 | 2 43 | 3530 | 0.019806 | | 5 2 1 2 | 4 4 1 1 | 4 43 | 3532 | 0.008467 | | 5 2 1 2 | 9 4 2 1 | 23 43 | 3551 | 0.015856 | | 5 2 1 2 | 10 4 2 1 | 24 43 | 3552 | -0.007338 | | 7 2 3 2 | 6 2 1 1 | 56 41 | 3416 | 0.007451 | | 7 2 3 2 | 3 3 1 1 | 53 42 | 3497 | 0.010970 | | 1 2 5 2 | 11 2 1 1 | 69 41 | 3429 | 0.025499 | | 1 2 5 2 | 12 2 1 1 | 70 41 | 3430 | -0.018592 | | 1 2 5 2 | 2 2 2 1 | 73 41 | 3433 | 0.007079 | | 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | -0.017699 | | 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | -0.029307 | | 1 2 5 2 | 8 3 1 1 | 66 42 | 3510 | 0.025030 | | 1 2 5 2 | 9 3 1 1 | 67 42 | 3511 | 0.011222 | | 1 2 5 2 | 8 3 2 1 | 79 42 | 3523 | 0.025408 | | 1 2 5 2 | 9 3 2 1 | 80 42 | 3524 | -0.007435 | | 1 2 5 2 | 10 3 2 1 | 81 42 | 3525 | 0.009616 | | 1 2 5 2 | 5 4 2 1 | 76 43 | 3604 | 0.007532 | | 1 2 5 2 | 4 5 2 1 | 75 44 | 3687 | -0.007031 | | 5 3 1 3 | 4 3 3 1 | 32 49 | 4064 | 0.007451 | | 5 3 1 3 | 4 4 1 1 | 4 50 | 4120 | 0.010790 | | 5 3 1 3 | 6 4 1 1 | 6 50 | 4122 | 0.007332 | | 5 3 1 3 | 1 4 3 1 | 29 50 | 4145 | 0.010970 | | 5 3 1 3 | 14 4 3 1 | 42 50 | 4158 | 0.025030 | | 6 3 2 3 | 3 3 1 1 | 45 49 | 4077 | 0.025499 | | 6 3 2 3 | 4 3 1 1 | 46 49 | 4078 | -0.018592 | | 6 3 2 3 | 7 3 1 1 | 49 49 | 4081 | 0.007079 | | 6 3 2 3 | 1 4 1 1 | 43 50 | 4159 | 0.011222 | | 7 3 3 3 | 8 3 1 1 | 58 49 | 4090 | -0.014444 | | 7 3 3 3 | 5 4 1 1 | 55 50 | 4171 | 0.019806 | | 7 3 3 3 | 7 4 1 1 | 57 50 | 4173 | 0.008467 | | 7 3 3 3 | 8 6 1 1 | 58 52 | 4342 | -0.007031 | | 1 3 5 3 | 1 3 1 1 | 59 49 | 4091 | -0.022853 | | 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.017699 | | 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | -0.029307 | | 1 3 5 3 | 11 3 1 1 | 69 49 | 4101 | -0.007878 | | 1 3 5 3 | 4 4 1 1 | 62 50 | 4178 | 0.025408 | | 1 3 5 3 | 5 4 1 1 | 63 50 | 4179 | -0.007435 | | 1 3 5 3 | 6 4 1 1 | 64 50 | 4180 | 0.009616 | | 1 3 5 3 | 12 4 2 1 | 83 50 | 4199 | 0.015856 | | 1 3 5 3 | 13 4 2 1 | 84 50 | 4200 | -0.007338 | | 1 3 5 3 | 1 5 1 1 | 59 51 | 4259 | 0.007532 | | 5 5 1 5 | 2 3 1 2 | 2 70 | 5798 | -0.016738 | | 5 5 1 5 | 3 3 1 2 | 3 70 | 5799 | 0.011475 | | 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | -0.012899 | | 5 5 1 5 | 10 3 2 2 | 24 70 | 5820 | 0.009987 | | 7 5 3 5 | 3 2 1 2 | 53 69 | 5765 | -0.008784 | | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | -0.029533 | | 1 5 5 5 | 8 2 2 2 | 79 69 | 5791 | -0.016738 | | 1 5 5 5 | 9 2 2 2 | 80 69 | 5792 | 0.011475 | | 6 2 1 1 | 8 2 1 2 | 8 9 | 7252 | 0.010102 | | 6 2 1 1 | 3 2 3 2 | 19 9 | 7263 | 0.010102 | | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.033105 | | 6 2 1 1 | 7 3 2 3 | 15 17 | 7699 | 0.010735 | | 6 2 1 1 | 4 4 2 3 | 12 18 | 7751 | 0.010665 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.027436 | | 5 2 2 1 | 7 2 1 2 | 31 9 | 7275 | 0.010544 | | 2 2 5 1 | 6 1 1 2 | 47 8 | 7236 | -0.008296 | | 2 2 5 1 | 7 1 2 2 | 55 8 | 7244 | 0.007674 | | 2 2 5 1 | 4 2 1 3 | 45 16 | 7674 | 0.008639 | | 2 2 5 1 | 2 3 1 3 | 43 17 | 7727 | 0.006985 | | 5 1 2 2 | 5 3 1 1 | 29 24 | 8098 | -0.006876 | | 5 1 2 2 | 3 5 1 1 | 27 26 | 8206 | -0.008433 | | 5 1 2 2 | 14 5 1 1 | 38 26 | 8217 | -0.008433 | | 5 1 2 2 | 1 6 1 1 | 25 27 | 8259 | 0.012342 | | 5 1 2 2 | 12 6 1 1 | 36 27 | 8270 | 0.007114 | | 6 6 1 5 | 3 1 1 1 | 3 38 | 8842 | -0.007114 | | 6 6 1 5 | 6 1 2 1 | 14 38 | 8853 | -0.012342 | | 6 6 1 5 | 5 3 1 2 | 5 48 | 9394 | -0.014870 | | 6 6 1 5 | 3 4 1 2 | 3 49 | 9447 | 0.011202 | | 5 6 2 5 | 12 2 1 2 | 36 47 | 9370 | -0.008480 | | 7 3 1 1 | 6 2 1 2 | 6 9 | 10165 | 0.010102 | | 7 3 1 1 | 3 2 2 2 | 11 9 | 10170 | -0.010102 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.033105 | | 7 3 1 1 | 7 3 2 3 | 15 17 | 10614 | 0.010735 | | 7 3 1 1 | 4 4 2 3 | 12 18 | 10666 | 0.010665 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.027436 | | 5 3 3 1 | 4 2 1 2 | 31 9 | 10190 | 0.010544 | | 3 3 5 1 | 6 1 1 2 | 47 8 | 10151 | -0.008296 | | 3 3 5 1 | 7 1 2 2 | 55 8 | 10159 | 0.007674 | | 3 3 5 1 | 7 2 1 3 | 48 16 | 10592 | 0.008639 | | 3 3 5 1 | 5 3 1 3 | 46 17 | 10645 | 0.006985 | | 5 4 3 2 | 2 3 1 1 | 29 24 | 11013 | -0.012342 | | 5 4 3 2 | 7 3 1 1 | 34 24 | 11018 | 0.007114 | | 7 1 1 3 | 3 5 3 1 | 19 29 | 11278 | -0.008433 | | 7 1 1 3 | 8 5 3 1 | 24 29 | 11283 | 0.008433 | | 7 1 1 3 | 1 6 3 1 | 17 30 | 11331 | -0.007114 | | 7 1 1 3 | 6 6 3 1 | 22 30 | 11336 | 0.012342 | | 8 1 2 3 | 2 3 1 1 | 26 27 | 11175 | -0.006876 | | 7 7 1 5 | 5 3 1 2 | 5 48 | 12309 | -0.014870 | | 7 7 1 5 | 3 4 1 2 | 3 49 | 12362 | 0.011202 | | 5 7 3 5 | 12 2 1 2 | 39 47 | 12288 | -0.008480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.197144 Printed all double excitations greater than 0.006736 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8071 % Double Excitation Contribution : 5.1929 % ||T1||/||T2|| : 4.2728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.946715 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.060370 | | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.052373 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.090911 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.090911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.194738 Printed all double excitations greater than 0.045576 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27150 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 43 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3765558197 10.2466050852 2 0.4177258735 11.3668992371 3 0.6715424973 18.2736009076 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.986575758031648 @@ 5 2 -108.945405704233409 @@ 5 3 -108.691589080381164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5298 % Double Excitation Contribution (+/-): 0.1466 % / 0.3237 % ||T1||/||T2|| : 14.5485 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 | 43 | | 0.680395 | | 7 3 | 1 1 | 51 | | 0.680395 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | 0.003823 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | 0.003823 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | 0.002825 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | 0.002825 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009592 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.004224 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.003922 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.003120 | | 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | -0.003367 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005047 | | 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | 0.002795 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.003631 | | 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | -0.002963 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.003342 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.004144 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.002838 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011716 | | 1 2 5 2 | 12 2 2 1 | 83 41 | (-) 3443 | -0.003892 | | 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.003904 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.005217 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.003382 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004354 | | 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | -0.003502 | | 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | 0.002795 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003631 | | 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | -0.002963 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.003120 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.005217 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.003342 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.004144 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.002838 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003382 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004354 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009592 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | 0.007935 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003668 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.003367 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | 0.004417 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | 0.003339 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.002888 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.009742 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.004224 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003922 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | -0.003517 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.011716 | | 1 3 5 3 | 8 3 1 1 | 66 49 | (-) 4098 | -0.003892 | | 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.003904 | | 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | -0.003502 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005047 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003530 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004093 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003530 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004093 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.002827 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.008593 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.002929 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.008593 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.002929 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.005889 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004428 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.003247 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.002806 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003186 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003814 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.002906 | | 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.002908 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.003610 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.005889 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | 0.002878 | | 6 1 1 2 | 4 5 2 1 | 12 26 | (+) 8191 | 0.003148 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.005078 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003494 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.003375 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.004958 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.004396 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.006846 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.008385 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | -0.007590 | | 6 6 1 5 | 1 2 1 1 | 1 39 | (+) 8895 | 0.002848 | | 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003494 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003937 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.008385 | | 5 6 2 5 | 10 3 1 2 | 34 48 | (+) 9423 | -0.003088 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | -0.002827 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.008593 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.002929 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.008593 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.002929 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004428 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003247 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.002806 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003186 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003814 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.002906 | | 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | 0.002908 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003610 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.005889 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.005889 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.008385 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.002878 | | 7 1 1 3 | 6 5 1 1 | 6 29 | (+) 11265 | 0.003148 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.005078 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007590 | | 7 1 1 3 | 1 10 2 1 | 9 34 | (+) 11543 | -0.002848 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.008385 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003494 | | 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003494 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.003375 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.004958 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.004396 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.006846 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003937 | | 5 7 3 5 | 10 3 1 2 | 37 48 | (+) 12341 | -0.003088 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003631 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003631 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.009742 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | -0.007935 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.003668 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | -0.004417 | | 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | -0.003339 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.002888 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | 0.003517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.199529 Printed all double excitations greater than 0.002743 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5048 % Double Excitation Contribution (+/-): 0.1223 % / 0.3728 % ||T1||/||T2|| : 14.1759 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 | 43 | | -0.685752 | | 7 3 | 1 1 | 51 | | 0.685752 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004064 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | 0.004064 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.011677 | | 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | -0.004056 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.003090 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.003864 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.009505 | | 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | -0.004204 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.004918 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004748 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.002968 | | 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | -0.002888 | | 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | -0.002943 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003808 | | 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.002975 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | 0.003601 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.004785 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.002982 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.012044 | | 1 2 5 2 | 12 2 2 1 | 83 41 | (-) 3443 | 0.003961 | | 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | -0.003966 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003280 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004800 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.003765 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004403 | | 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | -0.002853 | | 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003662 | | 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.003885 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | -0.002972 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003495 | | 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | 0.002943 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003808 | | 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | -0.002975 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.003090 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.003864 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.003280 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.004800 | | 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | 0.002888 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.003601 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.004785 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.002982 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003765 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004403 | | 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | 0.002853 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | 0.002972 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.008736 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.009505 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.003839 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | 0.004204 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.004918 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.003885 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003495 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.005503 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.011677 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | -0.004332 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | 0.004056 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012044 | | 1 3 5 3 | 8 3 1 1 | 66 49 | (-) 4098 | -0.003961 | | 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.003966 | | 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | -0.003662 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004748 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.002968 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.002975 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003973 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.002975 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.003973 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | 0.002888 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.008607 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.002940 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.004671 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.004593 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003388 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | 0.002906 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.003252 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.003889 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.002948 | | 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | -0.002983 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.003647 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005642 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.003013 | | 6 1 1 2 | 4 5 2 1 | 12 26 | (+) 8191 | -0.003104 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005203 | | 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | -0.005161 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003587 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.003430 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.003365 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.005729 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.002943 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.004466 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.007338 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.008043 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.003701 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.003864 | | 5 6 2 5 | 10 3 1 2 | 34 48 | (+) 9423 | 0.003142 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | -0.002888 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.004671 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.008607 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.002940 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004593 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003388 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.002906 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003252 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003889 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.002948 | | 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | 0.002983 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003647 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.005642 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.003701 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.003013 | | 7 1 1 3 | 6 5 1 1 | 6 29 | (+) 11265 | 0.003104 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.005203 | | 7 1 1 3 | 3 5 3 1 | 19 29 | (+) 11278 | -0.003148 | | 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | 0.005161 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003587 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.008043 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003430 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.003365 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.005729 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.002943 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.004466 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.007338 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003864 | | 5 7 3 5 | 10 3 1 2 | 37 48 | (+) 12341 | -0.003142 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004371 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.004433 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.003123 | | 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | -0.003675 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.003923 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.004508 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004371 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.004433 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.003123 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.008736 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.005503 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.004332 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.003839 | | 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | 0.003675 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.003923 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.004508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.199504 Printed all double excitations greater than 0.002815 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8204 % Double Excitation Contribution (+/-): 0.3739 % / 0.8057 % ||T1||/||T2|| : 9.1529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.247146 | | 5 1 | 1 3 | 29 | | 0.931064 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.037188 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.037188 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.024373 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.024373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.198817 Printed all double excitations greater than 0.021722 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4041347366 10.9970655902 2 0.8087792477 22.0080028504 3 0.8475067646 23.0618321924 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.958996841091050 @@ 6 2 -108.554352329983786 @@ 6 3 -108.515624813077821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6988 % Double Excitation Contribution : 4.3012 % ||T1||/||T2|| : 4.7169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.960168 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 6 3 3 | 40 20 | 1636 | -0.046785 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.105306 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.083411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.195652 Printed all double excitations greater than 0.041478 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5357 % Double Excitation Contribution : 3.4643 % ||T1||/||T2|| : 5.2788 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 | 25 | | 0.976175 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 7 6 1 1 | 65 27 | 2249 | -0.044717 | | 1 1 5 2 | 11 11 1 1 | 69 32 | 2673 | -0.041464 | | 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.058900 | | 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.053166 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.059559 | | 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.057436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.196505 Printed all double excitations greater than 0.037225 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6720 % Double Excitation Contribution : 5.3280 % ||T1||/||T2|| : 4.2153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.965352 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.096595 | | 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.097346 | | 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.058245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.194599 Printed all double excitations greater than 0.046165 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3529882854 9.6052998552 2 0.7926378117 21.5687720331 3 0.8396977190 22.8493372521 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.010143292307291 @@ 6 2 -108.570493766004802 @@ 6 3 -108.523433858685721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9394 % Double Excitation Contribution (+/-): 0.3060 % / 0.7547 % ||T1||/||T2|| : 9.6584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.972616 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.029077 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.040216 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.028952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198937 Printed all double excitations greater than 0.020597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9383 % Double Excitation Contribution (+/-): 0.3118 % / 0.7499 % ||T1||/||T2|| : 9.6535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.262060 | | 5 2 | 1 1 | 25 | | 0.939463 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.027895 | | 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.025019 | | 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.027104 | | 7 3 1 2 | 7 6 3 1 | 23 15 | (+) 9700 | 0.024020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198935 Printed all double excitations greater than 0.020608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4301 % Double Excitation Contribution (+/-): 0.4293 % / 1.1407 % ||T1||/||T2|| : 7.9181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.926884 | | 5 2 | 1 1 | 25 | | -0.291773 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 7 6 1 1 | 57 27 | (+) 2241 | 0.034441 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.043025 | | 1 1 5 2 | 3 11 1 1 | 61 32 | (+) 2665 | 0.031824 | | 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.044388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.198424 Printed all double excitations greater than 0.025060 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4041347366 10.9970655902 2 0.8087792477 22.0080028504 3 0.8475067646 23.0618321924 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.958996841091036 @@ 7 2 -108.554352329983800 @@ 7 3 -108.515624813077807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6988 % Double Excitation Contribution : 4.3012 % ||T1||/||T2|| : 4.7169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.960168 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 12 6 3 3 | 40 20 | 1636 | -0.046785 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.083411 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.105306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.195652 Printed all double excitations greater than 0.041478 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5357 % Double Excitation Contribution : 3.4643 % ||T1||/||T2|| : 5.2788 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 | 28 | | 0.976175 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 10 3 1 1 | 68 27 | 2252 | -0.041464 | | 1 1 5 3 | 1 8 2 1 | 72 32 | 2676 | -0.044717 | | 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.057436 | | 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.053166 | | 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.058900 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.059559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.196505 Printed all double excitations greater than 0.037225 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6720 % Double Excitation Contribution : 5.3280 % ||T1||/||T2|| : 4.2153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.965352 | +-----------------------------------------------------------------------------+ | 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.097346 | | 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.096595 | | 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.058245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.194599 Printed all double excitations greater than 0.046165 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3529882854 9.6052998552 2 0.7926378117 21.5687720331 3 0.8396977190 22.8493372521 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.010143292307291 @@ 7 2 -108.570493766004802 @@ 7 3 -108.523433858685721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9394 % Double Excitation Contribution (+/-): 0.3060 % / 0.7547 % ||T1||/||T2|| : 9.6584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.972616 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.028952 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.040216 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.029077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198937 Printed all double excitations greater than 0.020597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9383 % Double Excitation Contribution (+/-): 0.3118 % / 0.7499 % ||T1||/||T2|| : 9.6535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.262060 | | 5 3 | 1 1 | 28 | | 0.939463 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.027104 | | 8 2 2 2 | 3 2 1 1 | 27 41 | (+) 8274 | -0.024020 | | 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.025019 | | 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.027895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198935 Printed all double excitations greater than 0.020608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4301 % Double Excitation Contribution (+/-): 0.4293 % / 1.1407 % ||T1||/||T2|| : 7.9181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.926884 | | 5 3 | 1 1 | 28 | | -0.291773 | +-----------------------------------------------------------------------------+ | 7 1 3 3 | 7 3 1 1 | 57 27 | (+) 2241 | 0.031824 | | 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.044388 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (+) 2665 | 0.034441 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.043025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.198424 Printed all double excitations greater than 0.025060 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10808 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4550616534 12.3828574896 2 0.4731773937 12.8758118596 3 1.0268857007 27.9429813416 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.908069924300875 @@ 8 2 -108.889954183984315 @@ 8 3 -108.336245876985274 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2072 % Double Excitation Contribution : 1.7928 % ||T1||/||T2|| : 7.4013 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 | 18 | | -0.685811 | | 7 2 | 1 1 | 10 | | 0.685825 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | 0.008265 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | -0.008455 | | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | 0.009055 | | 5 3 1 2 | 6 7 1 1 | 6 16 | 1266 | -0.005525 | | 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | -0.008265 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.008979 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.006382 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.011886 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.015298 | | 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.007383 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.007253 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.020210 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.006519 | | 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.007383 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | 0.005663 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.009164 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | 0.009784 | | 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | -0.007717 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.008979 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.006383 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.007258 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.020210 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.006519 | | 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.007384 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | -0.005664 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.011882 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.015298 | | 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.007384 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.009164 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | 0.008454 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | -0.009054 | | 1 2 5 3 | 5 2 1 1 | 63 18 | 1491 | 0.005525 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | -0.009784 | | 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | 0.007717 | | 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.005977 | | 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.008082 | | 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.005977 | | 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.008082 | | 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | -0.005899 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.018116 | | 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.005363 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.006002 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.018116 | | 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | -0.005363 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | 0.006001 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.009588 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | -0.007108 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.006717 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.007943 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.006059 | | 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.006073 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.007562 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.012444 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.012444 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.005396 | | 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | -0.010274 | | 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.010274 | | 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.007023 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.017351 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.005396 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.007022 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.008004 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.017351 | | 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | 0.005899 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.018116 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | -0.005363 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | 0.006002 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.018116 | | 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.005364 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.006001 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.012445 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.009588 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | 0.007108 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.006718 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.007943 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.006059 | | 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.006073 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.007562 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.012444 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.005396 | | 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.010275 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.005396 | | 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | 0.010275 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.017351 | | 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.007022 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.017351 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.007023 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.008004 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.008979 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.010427 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.006971 | | 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.007383 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.009289 | | 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | -0.005912 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.010178 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | 0.006383 | | 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | 0.006060 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | 0.012387 | | 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | 0.005435 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.009991 | | 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.006116 | | 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.005933 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.015056 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.006638 | | 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | 0.007870 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.009164 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | 0.013717 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.011882 | | 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.007383 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.009958 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.010179 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | 0.006383 | | 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | -0.006060 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.010430 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.006970 | | 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.007383 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.008979 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.015058 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.011882 | | 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.007383 | | 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | 0.005911 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.009990 | | 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.006115 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | -0.013715 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | -0.012385 | | 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.005932 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.006640 | | 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | -0.007869 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.009164 | | 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | -0.005434 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.009958 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.009287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198199 Printed all double excitations greater than 0.005356 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8762 % Double Excitation Contribution : 2.1238 % ||T1||/||T2|| : 6.7886 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 | 18 | | 0.687538 | | 7 2 | 1 1 | 10 | | 0.687541 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.034308 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.034308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.197865 Printed all double excitations greater than 0.029147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9170 % Double Excitation Contribution : 4.0830 % ||T1||/||T2|| : 4.8468 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 | 19 | | 0.680097 | | 7 2 | 2 1 | 11 | | 0.680422 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.048583 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.048600 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.046500 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.041016 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.046483 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.040997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.195874 Printed all double excitations greater than 0.040413 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21585 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4177262871 11.3669104940 2 0.4541173633 12.3571620488 3 1.0136097511 27.5817243769 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.945405290549488 @@ 8 2 -108.909014214405573 @@ 8 3 -108.349521826562111 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5048 % Double Excitation Contribution (+/-): 0.1223 % / 0.3728 % ||T1||/||T2|| : 14.1758 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 | 18 | | 0.685762 | | 7 2 | 1 1 | 10 | | 0.685742 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | 0.004065 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | 0.004661 | | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | -0.004232 | | 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | 0.004065 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003809 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.005100 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.007080 | | 7 3 3 2 | 4 6 1 1 | 54 15 | (-) 1230 | 0.002818 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.006087 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.008559 | | 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.002966 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | 0.003279 | | 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | -0.003636 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003809 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.008733 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.006085 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.005503 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.008559 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.004332 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.002967 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.005101 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.007080 | | 5 2 1 3 | 13 2 3 1 | 41 18 | (-) 1469 | 0.002818 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | 0.004661 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | -0.003840 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | -0.004232 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | 0.003279 | | 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | -0.003636 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.002975 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003973 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.002975 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003973 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | -0.002888 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.008609 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.002939 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.004672 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004593 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | -0.003389 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.002907 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.003252 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003890 | | 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.002948 | | 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | 0.002982 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.003647 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.005642 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.003363 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.005728 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | -0.002944 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | 0.003014 | | 6 1 1 3 | 4 2 2 1 | 12 26 | (+) 3823 | 0.003104 | | 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | -0.005204 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003702 | | 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.005163 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | -0.004466 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | 0.007339 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.003924 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | -0.003588 | | 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003429 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003865 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.008044 | | 5 7 2 5 | 13 3 1 2 | 37 48 | (+) 5058 | -0.003143 | | 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | -0.002888 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.004672 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.008609 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.002939 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.005642 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004593 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | -0.003389 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.002907 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.003252 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003890 | | 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.002948 | | 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | 0.002982 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.003648 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | 0.003013 | | 7 1 1 2 | 6 8 1 1 | 6 29 | (+) 6897 | 0.003104 | | 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | -0.005204 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (+) 6912 | -0.003149 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.005163 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | 0.003588 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003702 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.003924 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.008044 | | 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003430 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.003363 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.005728 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | -0.002943 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | -0.004466 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | 0.007340 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003865 | | 5 6 3 5 | 7 3 1 2 | 34 48 | (+) 7970 | -0.003143 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.004372 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.004435 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.002976 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.004830 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.003391 | | 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.003675 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.003766 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.004404 | | 8 1 1 1 | 1 2 2 3 | 4 28 | (-) 9107 | 0.002854 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.003600 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.004782 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.003123 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.002983 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | -0.004505 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.004749 | | 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.002969 | | 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.002888 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.008064 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.003088 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | -0.003864 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.004509 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | -0.006568 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | 0.002944 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.004326 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.003280 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.004801 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.003599 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.004781 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | 0.003123 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.002983 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.008733 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.004828 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.005503 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.003391 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.004332 | | 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.003676 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.002944 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | 0.004372 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.004435 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.002976 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.008063 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.004326 | | 8 3 1 3 | 1 3 1 1 | 1 49 | (-) 9755 | 0.002854 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.004748 | | 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.002969 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | -0.006566 | | 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | 0.003840 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | -0.004504 | | 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.002888 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.003087 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.003864 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.004509 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.003279 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.004800 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.003765 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.004403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.199504 Printed all double excitations greater than 0.002815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3410 % Double Excitation Contribution (+/-): 0.1519 % / 0.5071 % ||T1||/||T2|| : 12.2777 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 | 18 | | 0.689697 | | 7 2 | 1 1 | 10 | | -0.689674 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.016818 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.016817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.199340 Printed all double excitations greater than 0.016236 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8416 % Double Excitation Contribution (+/-): 0.2544 % / 0.9040 % ||T1||/||T2|| : 9.2374 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 | 19 | | 0.683641 | | 7 2 | 2 1 | 11 | | 0.683600 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 12 2 3 1 | 40 11 | (-) 880 | -0.004928 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | 0.008296 | | 6 3 2 2 | 5 2 1 1 | 47 11 | (-) 887 | -0.004928 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.015902 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.019986 | | 1 3 5 2 | 4 6 2 1 | 75 15 | (+) 1251 | -0.004773 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | 0.007516 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.019983 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.015904 | | 7 2 3 3 | 5 2 1 1 | 55 18 | (+) 1483 | -0.004772 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (+) 1489 | 0.017785 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | 0.008296 | | 1 2 5 3 | 5 2 1 1 | 63 18 | (+) 1491 | 0.005803 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | 0.007516 | | 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | -0.007412 | | 6 3 1 1 | 1 3 2 2 | 9 10 | (-) 2940 | 0.006496 | | 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.009351 | | 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.009585 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (+) 2907 | -0.005284 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.005588 | | 5 3 2 1 | 4 3 1 2 | 28 10 | (+) 2959 | 0.005284 | | 5 3 2 1 | 4 3 1 2 | 28 10 | (-) 2959 | -0.009967 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.007133 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.004506 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.008043 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.007949 | | 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | -0.004869 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.007864 | | 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.005195 | | 8 7 3 5 | 1 2 1 2 | 39 47 | (+) 5005 | 0.005028 | | 7 2 1 1 | 6 3 1 2 | 6 10 | (-) 5852 | -0.006495 | | 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | -0.007411 | | 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.009351 | | 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.009585 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.005589 | | 5 2 3 1 | 1 3 1 2 | 28 10 | (-) 5874 | -0.009966 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.007132 | | 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | -0.004869 | | 7 1 1 2 | 7 7 3 1 | 23 28 | (+) 6859 | -0.006958 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (+) 6806 | 0.005711 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.004507 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.008043 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.007950 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.007867 | | 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.005196 | | 5 6 3 5 | 9 2 1 2 | 36 47 | (+) 7917 | 0.005027 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.019586 | | 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | -0.004753 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.008464 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.010635 | | 8 1 1 1 | 1 2 2 3 | 4 28 | (+) 9107 | 0.004324 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.005688 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.012737 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.009971 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.015074 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.004482 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.006092 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.014899 | | 7 1 2 1 | 5 2 1 3 | 14 28 | (-) 9117 | 0.004830 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.009423 | | 7 1 2 1 | 3 3 1 3 | 12 29 | (-) 9146 | -0.005045 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | -0.017082 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.014609 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.006413 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.004523 | | 6 1 3 1 | 4 1 1 3 | 21 27 | (+) 9093 | -0.004563 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.012658 | | 4 1 5 1 | 2 11 2 2 | 30 24 | (-) 9009 | -0.004437 | | 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | 0.005453 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.006086 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.005772 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.005688 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.012738 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.009972 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.015075 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.004482 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.006092 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.019588 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | -0.004754 | | 4 2 5 2 | 2 6 1 1 | 27 45 | (-) 9657 | -0.004436 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | -0.017082 | | 8 3 1 3 | 1 3 1 1 | 1 49 | (+) 9755 | 0.004325 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.009425 | | 8 3 1 3 | 3 4 3 1 | 9 50 | (-) 9794 | -0.005045 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (+) 9764 | -0.017787 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.012659 | | 7 3 2 3 | 3 3 1 1 | 12 49 | (+) 9766 | -0.005803 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.014900 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.014610 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.006414 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.004523 | | 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | 0.005453 | | 6 3 3 3 | 1 2 1 1 | 18 48 | (+) 9741 | -0.004563 | | 6 3 3 3 | 1 3 1 1 | 18 49 | (-) 9772 | 0.004831 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.006087 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.005773 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.008465 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.010636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.198838 Printed all double excitations greater than 0.004305 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 81 Number of t2 amplitudes : 13764 Total number of amplitudes in ccsd : 13845 Iter. 1: Coupled cluster RSTAR energy : -109.3631315776910498 Iter. 1: Coupled cluster CCSD energy : -109.3544673805044027 Iter. 2: Coupled cluster CCSD energy : -109.3618092500784513 Iter. 3: Coupled cluster CCSD energy : -109.3628808406391073 Iter. 4: Coupled cluster CCSD energy : -109.3631558041664817 Iter. 5: Coupled cluster CCSD energy : -109.3631979561471326 Iter. 6: Coupled cluster CCSD energy : -109.3632057033783127 Iter. 7: Coupled cluster CCSD energy : -109.3632071041421767 Iter. 8: Coupled cluster CCSD energy : -109.3632071579484233 Iter. 9: Coupled cluster CCSD energy : -109.3632071416195544 Iter. 10: Coupled cluster CCSD energy : -109.3632071447669176 CCSD energy converged to within 0.10D-07 is -109.363207144767 Final 2-norm of the CC vector function: 3.82262623D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9719314534 Total RSTAR energy: -109.3631315777 Total CCSD energy: -109.3632071448 +--------------------------------------------+ ! 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: 13845 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 0.6910278871 18.8038253354 2 0.7804529976 21.2372063754 3 0.8299345243 22.5836672103 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.672179257675523 @@ 1 2 -108.582754147169368 @@ 1 3 -108.533272620449338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0403 % Double Excitation Contribution : 5.9597 % ||T1||/||T2|| : 3.9723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.958338 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.051659 | | 6 1 5 2 | 1 1 2 1 | 46 22 | 4378 | 0.050684 | | 7 1 5 3 | 1 1 2 1 | 46 25 | 5812 | 0.050684 | | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.091885 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.091885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.193949 Printed all double excitations greater than 0.048825 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1542 % Double Excitation Contribution : 5.8458 % ||T1||/||T2|| : 4.0133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.647871 | | 2 2 | 1 1 | 40 | | -0.335577 | | 3 3 | 1 1 | 47 | | -0.335577 | | 5 5 | 1 2 | 68 | | 0.537310 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.056765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.194066 Printed all double excitations greater than 0.048356 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7803 % Double Excitation Contribution : 9.2197 % ||T1||/||T2|| : 3.1379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | -0.620928 | | 5 5 | 1 2 | 68 | | 0.717752 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.108865 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.108865 | | 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | -0.078454 | | 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | -0.078454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.190557 Printed all double excitations greater than 0.060728 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27609 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 0.6383556938 17.3705420462 2 0.7390943749 20.1117810038 3 0.7906935396 21.5158656973 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.724851450981987 @@ 1 2 -108.624112769831072 @@ 1 3 -108.572513605206851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6056 % Double Excitation Contribution (+/-): 0.3331 % / 1.0613 % ||T1||/||T2|| : 8.4094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.951460 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.041793 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.041793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.198601 Printed all double excitations greater than 0.023617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6850 % Double Excitation Contribution (+/-): 0.2117 % / 1.1033 % ||T1||/||T2|| : 8.6629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | -0.737047 | | 5 5 | 1 2 | 68 | | -0.619324 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | 0.024245 | | 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | 0.024245 | | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.022996 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.022996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.198681 Printed all double excitations greater than 0.022935 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9011 % Double Excitation Contribution (+/-): 0.3177 % / 0.7812 % ||T1||/||T2|| : 9.4868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.679289 | | 3 3 | 1 1 | 47 | | 0.679289 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 47 40 | (+) 1121 | -0.025893 | | 6 1 5 2 | 1 1 2 1 | 46 22 | (-) 4378 | -0.021151 | | 7 1 5 3 | 1 1 2 1 | 46 25 | (-) 5812 | -0.021151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.198898 Printed all double excitations greater than 0.020966 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 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 0.5344509779 14.5431509019 2 0.7438795207 20.2419914428 3 0.7550760818 20.5466653693 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.828756166836214 @@ 2 2 -108.619327624099782 @@ 2 3 -108.608131062980107 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6604 % Double Excitation Contribution : 10.3396 % ||T1||/||T2|| : 2.9447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.929864 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.205500 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.120089 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.084059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.189378 Printed all double excitations greater than 0.064311 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0092 % Double Excitation Contribution : 3.9908 % ||T1||/||T2|| : 4.9049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.967494 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.071306 | | 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.048663 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.044677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.195969 Printed all double excitations greater than 0.039954 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9780 % Double Excitation Contribution : 6.0220 % ||T1||/||T2|| : 3.9504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | -0.219623 | | 2 1 | 1 3 | 15 | | 0.939659 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.066921 | | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | -0.050416 | | 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.082442 | | 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.084102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.193884 Printed all double excitations greater than 0.049080 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 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 0.4421388289 12.0312095486 2 0.7141403398 19.4327471669 3 0.7481754495 20.3588896117 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.921068315820662 @@ 2 2 -108.649066804936993 @@ 2 3 -108.615031695306001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3656 % Double Excitation Contribution (+/-): 0.2322 % / 1.4022 % ||T1||/||T2|| : 7.7578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.967019 | | 6 5 | 2 2 | 47 | | 0.203330 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.034886 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.030220 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.062065 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.026879 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.029711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198359 Printed all double excitations greater than 0.025569 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8913 % Double Excitation Contribution (+/-): 0.2763 % / 0.8324 % ||T1||/||T2|| : 9.4443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.851871 | | 2 1 | 1 3 | 15 | | 0.493189 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.021663 | | 1 5 2 5 | 7 3 1 2 | 28 70 | (+) 3685 | -0.022684 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.025374 | | 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.024482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198888 Printed all double excitations greater than 0.021059 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0170 % Double Excitation Contribution (+/-): 0.2707 % / 1.7123 % ||T1||/||T2|| : 7.0305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | -0.482076 | | 2 1 | 1 3 | 15 | | 0.856569 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.032061 | | 1 5 2 5 | 7 3 1 2 | 28 70 | (-) 3685 | 0.033524 | | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.035986 | | 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.035119 | | 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.038378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198007 Printed all double excitations greater than 0.028164 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 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 0.5344509779 14.5431509019 2 0.7438795207 20.2419914428 3 0.7550760818 20.5466653693 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.828756166836214 @@ 3 2 -108.619327624099782 @@ 3 3 -108.608131062980092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6604 % Double Excitation Contribution : 10.3396 % ||T1||/||T2|| : 2.9447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.929864 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.120089 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.205500 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.084059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.189378 Printed all double excitations greater than 0.064311 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0092 % Double Excitation Contribution : 3.9908 % ||T1||/||T2|| : 4.9049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.967494 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.048663 | | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.071306 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.044677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.195969 Printed all double excitations greater than 0.039954 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9780 % Double Excitation Contribution : 6.0220 % ||T1||/||T2|| : 3.9504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | -0.219623 | | 3 1 | 1 3 | 15 | | 0.939659 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.066921 | | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | -0.050416 | | 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.084102 | | 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.082442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.193884 Printed all double excitations greater than 0.049080 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 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 0.4421388289 12.0312095486 2 0.7141403398 19.4327471669 3 0.7481754495 20.3588896117 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.921068315820662 @@ 3 2 -108.649066804936979 @@ 3 3 -108.615031695305987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3656 % Double Excitation Contribution (+/-): 0.2322 % / 1.4022 % ||T1||/||T2|| : 7.7578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.967019 | | 7 5 | 2 2 | 47 | | 0.203330 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.062065 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.034886 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.026879 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.030220 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.029711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198359 Printed all double excitations greater than 0.025569 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8913 % Double Excitation Contribution (+/-): 0.2763 % / 0.8324 % ||T1||/||T2|| : 9.4443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.851871 | | 3 1 | 1 3 | 15 | | 0.493189 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.021663 | | 1 5 3 5 | 11 3 1 2 | 35 70 | (+) 3692 | -0.022684 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.025374 | | 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.024482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198888 Printed all double excitations greater than 0.021059 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0170 % Double Excitation Contribution (+/-): 0.2707 % / 1.7123 % ||T1||/||T2|| : 7.0305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | -0.482076 | | 3 1 | 1 3 | 15 | | 0.856569 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.032061 | | 1 5 3 5 | 11 3 1 2 | 35 70 | (-) 3692 | 0.033524 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.035986 | | 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.038378 | | 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.035119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198007 Printed all double excitations greater than 0.028164 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10816 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 0.8180319185 22.2597808309 2 0.8233101580 22.4034090326 3 0.9042448591 24.6057542812 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.545175226246144 @@ 4 2 -108.539896986793892 @@ 4 3 -108.458962285654607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5100 % Double Excitation Contribution : 5.4900 % ||T1||/||T2|| : 4.1491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.686325 | | 3 2 | 1 1 | 10 | | 0.686325 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.048983 | | 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | 0.050983 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.048983 | | 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | 0.050983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.194432 Printed all double excitations greater than 0.046862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2890 % Double Excitation Contribution : 4.7110 % ||T1||/||T2|| : 4.4975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.689230 | | 3 2 | 1 1 | 10 | | 0.689230 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 2 | 16 8 | 387 | 0.009151 | | 3 2 1 1 | 2 1 3 3 | 16 15 | 758 | 0.012045 | | 3 2 1 1 | 1 2 2 3 | 8 16 | 803 | -0.009151 | | 3 2 1 1 | 1 2 3 3 | 15 16 | 810 | -0.012045 | | 4 2 2 1 | 3 1 1 2 | 24 8 | 395 | 0.016734 | | 4 2 2 1 | 1 1 1 3 | 22 15 | 764 | -0.010825 | | 4 2 2 1 | 3 1 1 3 | 24 15 | 766 | 0.010099 | | 1 2 3 1 | 11 1 1 2 | 35 8 | 406 | 0.016734 | | 1 2 3 1 | 11 1 1 3 | 35 15 | 777 | 0.010099 | | 7 2 5 1 | 1 1 2 2 | 46 8 | 417 | 0.024804 | | 7 2 5 1 | 2 1 2 2 | 47 8 | 418 | 0.012743 | | 7 2 5 1 | 1 1 2 3 | 46 15 | 788 | 0.031564 | | 7 2 5 1 | 2 1 2 3 | 47 15 | 789 | 0.011594 | | 3 1 1 2 | 1 1 2 1 | 8 22 | 1121 | -0.016734 | | 3 1 1 2 | 1 1 3 1 | 15 22 | 1128 | -0.010099 | | 3 1 1 2 | 1 4 3 1 | 15 25 | 1287 | 0.010825 | | 3 1 1 2 | 1 6 2 1 | 8 27 | 1386 | 0.016734 | | 3 1 1 2 | 1 6 3 1 | 15 27 | 1393 | 0.010099 | | 4 1 2 2 | 1 1 1 1 | 22 22 | 1135 | -0.017658 | | 4 1 2 2 | 3 4 1 1 | 24 25 | 1296 | 0.017658 | | 4 1 2 2 | 1 6 1 1 | 22 27 | 1400 | 0.017658 | | 1 1 3 2 | 11 4 1 1 | 35 25 | 1307 | 0.017658 | | 7 1 5 2 | 1 4 2 1 | 46 25 | 1318 | 0.036200 | | 3 6 1 5 | 1 1 2 2 | 8 46 | 2393 | -0.024804 | | 3 6 1 5 | 1 1 3 2 | 15 46 | 2400 | -0.031564 | | 3 6 1 5 | 1 2 2 2 | 8 47 | 2446 | -0.012743 | | 3 6 1 5 | 1 2 3 2 | 15 47 | 2453 | -0.011594 | | 4 6 2 5 | 1 1 1 2 | 22 46 | 2407 | -0.036200 | | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | -0.022977 | | 4 1 1 1 | 3 1 1 3 | 3 27 | 3566 | -0.023506 | | 4 1 1 1 | 3 1 2 3 | 6 27 | 3569 | 0.011256 | | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.035847 | | 3 1 2 1 | 7 1 1 3 | 16 27 | 3579 | -0.009815 | | 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | -0.025827 | | 3 1 2 1 | 6 2 1 3 | 15 28 | 3607 | 0.010549 | | 3 1 2 1 | 7 2 1 3 | 16 28 | 3608 | 0.011440 | | 2 1 3 1 | 6 10 1 1 | 22 10 | 3092 | -0.010567 | | 2 1 3 1 | 2 13 1 2 | 18 26 | 3552 | -0.009761 | | 2 1 3 1 | 4 13 1 2 | 20 26 | 3554 | 0.010567 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.035847 | | 2 1 3 1 | 1 2 1 3 | 17 28 | 3609 | -0.010063 | | 2 1 3 1 | 2 2 1 3 | 18 28 | 3610 | 0.009051 | | 8 1 5 1 | 3 10 2 1 | 29 10 | 3099 | 0.010567 | | 4 2 1 2 | 2 7 2 1 | 5 46 | 4119 | 0.009761 | | 4 2 1 2 | 1 7 3 1 | 7 46 | 4121 | 0.010567 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.022977 | | 2 2 3 2 | 3 7 1 1 | 19 46 | 4133 | 0.023506 | | 2 2 3 2 | 6 7 1 1 | 22 46 | 4136 | -0.011256 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | 0.035847 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | 0.035847 | | 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.025827 | | 4 3 1 3 | 2 2 1 1 | 2 48 | 4174 | -0.010549 | | 4 3 1 3 | 3 2 1 1 | 3 48 | 4175 | -0.011440 | | 4 3 1 3 | 1 2 2 1 | 4 48 | 4176 | -0.010063 | | 4 3 1 3 | 2 2 2 1 | 5 48 | 4177 | -0.009051 | | 3 3 2 3 | 1 1 1 1 | 10 47 | 4153 | 0.009815 | | 4 5 1 5 | 1 8 3 2 | 7 75 | 4962 | 0.010063 | | 8 5 5 5 | 3 7 2 2 | 29 74 | 4955 | -0.010063 | | 8 6 2 1 | 1 1 1 3 | 25 17 | 6063 | -0.016180 | | 8 6 2 1 | 2 1 1 3 | 26 17 | 6064 | 0.013507 | | 3 6 5 1 | 1 1 2 2 | 49 9 | 5647 | -0.014562 | | 3 6 5 1 | 1 2 2 2 | 49 10 | 5702 | -0.008812 | | 3 6 5 1 | 1 1 2 3 | 49 17 | 6087 | -0.033149 | | 3 6 5 1 | 1 2 2 3 | 49 18 | 6142 | -0.012776 | | 7 5 1 2 | 1 4 3 1 | 17 28 | 6660 | 0.016180 | | 7 5 1 2 | 1 5 3 1 | 17 29 | 6715 | -0.013507 | | 3 5 5 2 | 1 1 2 1 | 49 25 | 6527 | -0.009350 | | 3 5 5 2 | 1 4 2 1 | 49 28 | 6692 | 0.009805 | | 3 5 5 2 | 1 6 2 1 | 49 30 | 6802 | -0.009119 | | 3 5 5 2 | 1 7 2 1 | 49 31 | 6857 | -0.009350 | | 7 2 1 5 | 1 1 2 2 | 9 49 | 7807 | 0.014562 | | 7 2 1 5 | 2 1 2 2 | 10 49 | 7808 | 0.008812 | | 7 2 1 5 | 1 1 3 2 | 17 49 | 7815 | 0.033149 | | 7 2 1 5 | 2 1 3 2 | 18 49 | 7816 | 0.012776 | | 8 2 2 5 | 1 1 1 2 | 25 49 | 7823 | -0.009805 | | 8 2 2 5 | 3 1 1 2 | 27 49 | 7825 | 0.009119 | | 5 2 3 5 | 1 1 1 2 | 28 49 | 7826 | -0.009350 | | 5 2 3 5 | 12 1 1 2 | 39 49 | 7837 | 0.009350 | | 3 2 5 5 | 2 1 2 2 | 50 49 | 7848 | 0.013375 | | 3 2 5 5 | 1 2 2 2 | 49 50 | 7902 | -0.013375 | | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.032481 | | 8 5 1 1 | 2 13 1 2 | 2 27 | 8991 | 0.018987 | | 8 5 1 1 | 3 4 2 3 | 6 32 | 9150 | 0.009654 | | 7 5 2 1 | 1 12 1 2 | 10 26 | 8968 | -0.014641 | | 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | 0.036859 | | 7 5 2 1 | 7 1 1 3 | 16 29 | 9067 | 0.016977 | | 7 5 2 1 | 5 4 1 3 | 14 32 | 9158 | 0.010437 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.032481 | | 6 5 3 1 | 8 12 1 2 | 25 26 | 8983 | 0.023102 | | 6 5 3 1 | 5 13 1 2 | 22 27 | 9011 | -0.012132 | | 6 5 3 1 | 6 13 1 2 | 23 27 | 9012 | -0.009143 | | 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | 0.040973 | | 6 5 3 1 | 7 1 1 3 | 24 29 | 9075 | 0.016977 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.032481 | | 7 6 2 2 | 6 6 1 1 | 15 48 | 9655 | -0.018987 | | 7 6 2 2 | 3 7 1 1 | 12 49 | 9683 | 0.012132 | | 7 6 2 2 | 4 7 1 1 | 13 49 | 9684 | 0.009143 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.032481 | | 6 6 3 2 | 6 6 1 1 | 23 48 | 9663 | -0.023102 | | 4 6 5 2 | 3 5 2 1 | 31 47 | 9640 | 0.014641 | | 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | -0.040973 | | 8 7 1 3 | 3 1 2 1 | 6 51 | 9739 | -0.016977 | | 8 7 1 3 | 1 4 2 1 | 4 54 | 9830 | -0.009654 | | 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | -0.036859 | | 7 7 2 3 | 5 1 1 1 | 14 51 | 9747 | -0.016977 | | 4 7 5 3 | 2 3 1 1 | 27 53 | 9822 | -0.010437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.195232 Printed all double excitations greater than 0.008682 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5595 % Double Excitation Contribution : 98.4405 % ||T1||/||T2|| : 0.1259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | -0.116082 | | 8 5 | 1 2 | 27 | | 0.039865 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.446044 | | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.840003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.024976 Printed all double excitations greater than 0.198434 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21603 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 0.8066843542 21.9509978973 2 0.8232362526 22.4013979662 3 0.9318793350 25.3577266208 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.556522790604561 @@ 4 2 -108.539970892125581 @@ 4 3 -108.431327809811080 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7071 % Double Excitation Contribution (+/-): 0.1836 % / 1.1092 % ||T1||/||T2|| : 8.7377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.701197 | | 3 2 | 1 1 | 10 | | 0.701197 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.025012 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.023903 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.025012 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | -0.023903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198703 Printed all double excitations greater than 0.022741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4436 % Double Excitation Contribution (+/-): 0.2033 % / 1.3530 % ||T1||/||T2|| : 7.9532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.700551 | | 3 2 | 1 1 | 10 | | 0.700551 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.031421 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.027642 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.031421 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.027642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198438 Printed all double excitations greater than 0.024951 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6761 % Double Excitation Contribution (+/-): 0.1129 % / 98.2110 % ||T1||/||T2|| : 0.1306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.087701 | | 3 2 | 1 1 | 10 | | 0.087701 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.478484 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.443883 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.478484 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.443883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9313 Printed all single excitations greater than 0.025893 Printed all double excitations greater than 0.198317 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13617 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 0.4615726485 12.5600306788 2 0.6406058438 17.4317717423 3 0.7152405788 19.4626861926 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.901634496279485 @@ 5 2 -108.722601300984422 @@ 5 3 -108.647966565953553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5883 % Double Excitation Contribution : 3.4117 % ||T1||/||T2|| : 5.3208 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 | 43 | | -0.682327 | | 7 3 | 1 1 | 51 | | 0.682327 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | 0.038531 | | 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | -0.038531 | | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.060429 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.060429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.196559 Printed all double excitations greater than 0.036942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0536 % Double Excitation Contribution : 3.9464 % ||T1||/||T2|| : 4.9335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.400460 | | 6 2 | 1 1 | 43 | | 0.607178 | | 7 3 | 1 1 | 51 | | 0.607178 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.052767 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.052767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.196014 Printed all double excitations greater than 0.039731 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2298 % Double Excitation Contribution : 5.7702 % ||T1||/||T2|| : 4.0411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.935056 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.054301 | | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.069763 | | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.060138 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.083711 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.083711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.194144 Printed all double excitations greater than 0.048042 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27150 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 0.3631074645 9.8806567263 2 0.4077657051 11.0958692690 3 0.6718035441 18.2807043510 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.000099680255758 @@ 5 2 -108.955441439672583 @@ 5 3 -108.691403600709620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4292 % Double Excitation Contribution (+/-): 0.1452 % / 0.4256 % ||T1||/||T2|| : 13.1984 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 | 43 | | 0.679433 | | 7 3 | 1 1 | 51 | | 0.679433 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.003133 | | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | 0.003986 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | 0.003986 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.003133 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | 0.003084 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | 0.003084 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.007950 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.004077 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005783 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003322 | | 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | 0.003155 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.003746 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.003804 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.003325 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010892 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.003549 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.006336 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.003479 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004636 | | 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | 0.003154 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003746 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.004077 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.003549 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.006336 | | 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | 0.003155 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.003804 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.003325 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003479 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004636 | | 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | 0.003154 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.007950 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | 0.007525 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003804 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | 0.004261 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | 0.003376 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010228 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | -0.003511 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010892 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005783 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003322 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003761 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004423 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003761 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004423 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.003210 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.010171 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.003247 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.010171 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003247 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.003446 | | 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | -0.003446 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.008182 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005139 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.004214 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004415 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003921 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003364 | | 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003278 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.004052 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.004816 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.008182 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.005074 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.004022 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.008552 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003159 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004483 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.004084 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.009091 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003403 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.010610 | | 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | -0.003367 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | -0.007561 | | 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.004022 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005200 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.010610 | | 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | 0.003367 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | -0.003210 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.010171 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003247 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.010171 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.003247 | | 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | -0.003446 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.003446 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005139 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.004214 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004415 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003921 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003364 | | 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | 0.003278 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.004052 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.008182 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004816 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.008182 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.010610 | | 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | 0.003367 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.005074 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007561 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010610 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.004022 | | 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.004022 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.008552 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003159 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004483 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.004084 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.009091 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003403 | | 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.003367 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005200 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003746 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003746 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010228 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | -0.007525 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.003804 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | -0.004261 | | 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | -0.003376 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | 0.003511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.199428 Printed all double excitations greater than 0.003022 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3921 % Double Excitation Contribution (+/-): 0.1032 % / 0.5047 % ||T1||/||T2|| : 12.7866 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 | 43 | | -0.684801 | | 7 3 | 1 1 | 51 | | 0.684801 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004100 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | 0.004100 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.013351 | | 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | -0.004507 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.004846 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.010337 | | 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | -0.004801 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005109 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005389 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.003661 | | 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | -0.003433 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003698 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.004941 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.003648 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.010901 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003559 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.006058 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.003774 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004381 | | 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | -0.003265 | | 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.004345 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003356 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003698 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.004846 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.003559 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.006058 | | 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | 0.003433 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.004941 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.003648 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003774 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004381 | | 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | 0.003265 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.005710 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.010337 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | 0.004801 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005109 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.004345 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003356 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.004004 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.013351 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | 0.004507 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010901 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005389 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003661 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003164 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004083 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.003164 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.004083 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | 0.003340 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.010416 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | -0.003174 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003301 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.004924 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003499 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.005088 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.004398 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.004601 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.004054 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.003416 | | 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | -0.003408 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.004017 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004910 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.008135 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005010 | | 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | -0.006161 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003608 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.003988 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.003147 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.009113 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.003298 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004636 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.004168 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.009345 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003427 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.010426 | | 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.003292 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003158 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.003911 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.005117 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | -0.003340 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.004924 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.010416 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.003174 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.003301 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.003499 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005088 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.004398 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004601 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004054 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003416 | | 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | 0.003408 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.004017 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004910 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.008135 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | -0.003158 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.003911 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.003147 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.005010 | | 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | 0.006161 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003608 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010426 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003988 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.009113 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003298 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004636 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.004168 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.009345 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003427 | | 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.003292 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005117 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004473 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.005970 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (+) 12902 | -0.003354 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.005013 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.004435 | | 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | -0.004952 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.004000 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.006698 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003343 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004473 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.005970 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (+) 13134 | 0.003354 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.005013 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.005710 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.004435 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.004004 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003343 | | 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | 0.004952 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.004000 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.006698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.199391 Printed all double excitations greater than 0.003119 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6958 % Double Excitation Contribution (+/-): 0.2444 % / 1.0598 % ||T1||/||T2|| : 8.6991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.310775 | | 1 5 | 2 2 | 73 | | 0.216813 | | 5 1 | 1 3 | 29 | | 0.904095 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.034142 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.034142 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.024588 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.024588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198691 Printed all double excitations greater than 0.022841 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 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 0.4025329295 10.9534782011 2 0.8000073649 21.7693077769 3 0.8466746236 23.0391884845 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.960674215293693 @@ 6 2 -108.563199779874495 @@ 6 3 -108.516532521134891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3730 % Double Excitation Contribution : 5.6270 % ||T1||/||T2|| : 4.0953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.952908 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.135191 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.085432 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.048281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.194291 Printed all double excitations greater than 0.047443 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1065 % Double Excitation Contribution : 4.8935 % ||T1||/||T2|| : 4.4085 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 | 25 | | 0.967624 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.045616 | | 1 1 5 2 | 7 6 1 1 | 65 27 | 2249 | -0.045233 | | 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.053052 | | 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.046829 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.069679 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.048206 | | 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.058996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.195045 Printed all double excitations greater than 0.044243 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4969 % Double Excitation Contribution : 7.5031 % ||T1||/||T2|| : 3.5111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.945170 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.096568 | | 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.103486 | | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.061626 | | 5 4 3 1 | 14 3 1 3 | 41 9 | 9388 | 0.062919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.192351 Printed all double excitations greater than 0.054783 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 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 0.3505038048 9.5376937002 2 0.7854131908 21.3721800972 3 0.8328718835 22.6635968185 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.012703339940487 @@ 6 2 -108.577793954012193 @@ 6 3 -108.530335261307414 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7891 % Double Excitation Contribution (+/-): 0.2329 % / 0.9781 % ||T1||/||T2|| : 9.0322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.970558 | | 6 1 | 2 3 | 18 | | 0.203379 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.028413 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.048035 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.026495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022009 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6669 % Double Excitation Contribution (+/-): 0.2552 % / 1.0778 % ||T1||/||T2|| : 8.6032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.206119 | | 5 2 | 1 1 | 25 | | 0.952704 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.025625 | | 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | 0.023318 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.025088 | | 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.029897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198662 Printed all double excitations greater than 0.023092 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6885 % Double Excitation Contribution (+/-): 0.2101 % / 2.1014 % ||T1||/||T2|| : 6.5009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.919952 | | 5 2 | 1 1 | 25 | | -0.228365 | | 6 1 | 2 3 | 18 | | -0.266462 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.035876 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.044338 | | 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | 0.031281 | | 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.047964 | | 6 1 1 1 | 8 12 2 2 | 16 25 | (-) 5788 | 0.047503 | | 5 4 3 1 | 14 3 1 3 | 41 9 | (-) 9388 | 0.035594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.197675 Printed all double excitations greater than 0.030407 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 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 0.4025329295 10.9534782011 2 0.8000073649 21.7693077769 3 0.8466746236 23.0391884845 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.960674215293679 @@ 7 2 -108.563199779874495 @@ 7 3 -108.516532521134877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3730 % Double Excitation Contribution : 5.6270 % ||T1||/||T2|| : 4.0953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.952908 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.085432 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.135191 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.048281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.194291 Printed all double excitations greater than 0.047443 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1065 % Double Excitation Contribution : 4.8935 % ||T1||/||T2|| : 4.4085 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 | 28 | | 0.967624 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.045616 | | 1 1 5 3 | 1 8 2 1 | 72 32 | 2676 | -0.045233 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.048206 | | 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.058996 | | 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.046829 | | 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.053052 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.069679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.195045 Printed all double excitations greater than 0.044243 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4969 % Double Excitation Contribution : 7.5031 % ||T1||/||T2|| : 3.5111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.945170 | +-----------------------------------------------------------------------------+ | 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.103486 | | 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.096568 | | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.061626 | | 5 4 2 1 | 10 3 1 3 | 34 9 | 4926 | 0.062919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.192351 Printed all double excitations greater than 0.054783 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 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 0.3505038048 9.5376937002 2 0.7854131908 21.3721800972 3 0.8328718835 22.6635968185 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.012703339940487 @@ 7 2 -108.577793954012193 @@ 7 3 -108.530335261307400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7891 % Double Excitation Contribution (+/-): 0.2329 % / 0.9781 % ||T1||/||T2|| : 9.0322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.970558 | | 7 1 | 2 3 | 18 | | 0.203379 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.026495 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.048035 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.028413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022009 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6669 % Double Excitation Contribution (+/-): 0.2552 % / 1.0778 % ||T1||/||T2|| : 8.6032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.206119 | | 5 3 | 1 1 | 28 | | 0.952704 | +-----------------------------------------------------------------------------+ | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.025088 | | 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.029897 | | 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.025625 | | 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | 0.023318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198662 Printed all double excitations greater than 0.023092 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6885 % Double Excitation Contribution (+/-): 0.2101 % / 2.1014 % ||T1||/||T2|| : 6.5009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.919952 | | 5 3 | 1 1 | 28 | | -0.228365 | | 7 1 | 2 3 | 18 | | -0.266462 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.035876 | | 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.047964 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.044338 | | 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | 0.031281 | | 5 4 2 1 | 10 3 1 3 | 34 9 | (-) 4926 | 0.035594 | | 7 1 1 1 | 7 12 3 2 | 23 25 | (-) 7390 | 0.047503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.197675 Printed all double excitations greater than 0.030407 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10808 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 0.4468744626 12.1600726946 2 0.4615727496 12.5600334301 3 1.0093488296 27.4657788035 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.916332682197904 @@ 8 2 -108.901634395170845 @@ 8 3 -108.353858315189669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6117 % Double Excitation Contribution : 2.3883 % ||T1||/||T2|| : 6.3930 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 | 18 | | -0.683236 | | 7 2 | 1 1 | 10 | | 0.683236 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | 0.008011 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | -0.009580 | | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | 0.009212 | | 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | -0.008011 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.011743 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.010205 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.015104 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.014154 | | 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009678 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.007694 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.021284 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.006552 | | 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009678 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.013511 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | 0.012553 | | 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | -0.007392 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.011743 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.010205 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.007694 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.021284 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.006552 | | 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009678 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.015104 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.014154 | | 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009678 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.013511 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | 0.009580 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | -0.009212 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | -0.012553 | | 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | 0.007392 | | 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.007919 | | 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.007919 | | 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | -0.006670 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.020519 | | 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.006291 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.006401 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.020519 | | 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | -0.006291 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | 0.006401 | | 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | -0.006490 | | 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.006490 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.009723 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | -0.008933 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009228 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008016 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007057 | | 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.006947 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.007751 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.016412 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.016412 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.006254 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.006254 | | 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | -0.012293 | | 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.012293 | | 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.008103 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.021518 | | 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | -0.006722 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.008103 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.010962 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.021518 | | 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | 0.006722 | | 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | 0.006670 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.020519 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | -0.006291 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | 0.006401 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.020519 | | 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.006291 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.006401 | | 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.006490 | | 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | 0.006490 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.016412 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.009723 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | 0.008933 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009228 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008016 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007057 | | 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.006947 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.007751 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.016412 | | 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.012293 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.006254 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.006254 | | 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | 0.012293 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.021518 | | 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.008103 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.021518 | | 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | -0.006722 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.008103 | | 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | -0.006722 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.010962 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.011743 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.011297 | | 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009678 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.008768 | | 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | -0.006591 | | 8 1 1 1 | 2 5 3 3 | 8 31 | 9204 | 0.006328 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.010893 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | 0.010205 | | 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | 0.007432 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | 0.013193 | | 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | 0.006440 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.010855 | | 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.007039 | | 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.006801 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.011050 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.006756 | | 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | 0.009653 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.013511 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | 0.016166 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.018427 | | 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009678 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.012046 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.010893 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | 0.010205 | | 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | -0.007432 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.011297 | | 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009678 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.011743 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.011050 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.018427 | | 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009678 | | 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | 0.006591 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.010855 | | 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.007039 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | -0.016166 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | -0.013193 | | 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.006801 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.006756 | | 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | -0.009653 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.013511 | | 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | -0.006440 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.012046 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.008768 | | 4 3 5 3 | 1 5 2 1 | 29 51 | 9845 | -0.006328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.197597 Printed all double excitations greater than 0.006182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5884 % Double Excitation Contribution : 3.4116 % ||T1||/||T2|| : 5.3208 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 | 18 | | 0.682325 | | 7 2 | 1 1 | 10 | | 0.682325 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.060425 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.060425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.196559 Printed all double excitations greater than 0.036941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4210 % Double Excitation Contribution : 8.5790 % ||T1||/||T2|| : 3.2644 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 | 19 | | 0.662946 | | 7 2 | 2 1 | 11 | | 0.663226 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.073132 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.073155 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.077557 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.067219 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.077534 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.067195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.191229 Printed all double excitations greater than 0.058580 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21585 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 0.4077660957 11.0958798992 2 0.4411994871 12.0056487562 3 0.9361584935 25.4741684475 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.955441049019257 @@ 8 2 -108.922007657685540 @@ 8 3 -108.427048651286285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3921 % Double Excitation Contribution (+/-): 0.1032 % / 0.5047 % ||T1||/||T2|| : 12.7869 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 | 18 | | 0.684798 | | 7 2 | 1 1 | 10 | | 0.684798 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | 0.004100 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | 0.005898 | | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | -0.004230 | | 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | 0.004100 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003697 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.004559 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006588 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.007532 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.008421 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | 0.003124 | | 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | -0.003540 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003697 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.005713 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.007532 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004004 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.008421 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.004559 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006588 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | 0.005898 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | -0.004230 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | 0.003124 | | 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | -0.003540 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003165 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.004084 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003165 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.004084 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | -0.003340 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010417 | | 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.003174 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003301 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.004923 | | 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | -0.003500 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005088 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | -0.004398 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004601 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004054 | | 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003416 | | 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | 0.003408 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004016 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.008133 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.004906 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | 0.003148 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.009111 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | -0.003297 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.004635 | | 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | -0.005010 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003158 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003911 | | 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.006162 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | -0.004167 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | 0.009345 | | 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003427 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004000 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | -0.003607 | | 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003988 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005116 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.010426 | | 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | 0.003293 | | 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | -0.003340 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.004923 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010417 | | 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.003174 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003301 | | 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | -0.003500 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.008133 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005088 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | -0.004398 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004602 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004054 | | 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003416 | | 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | 0.003408 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004016 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.004906 | | 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | -0.005010 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.006162 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003158 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | -0.003148 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | 0.003607 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003911 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004000 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.010426 | | 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | 0.003293 | | 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003988 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.009111 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | -0.003297 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.004635 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | -0.004167 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | 0.009345 | | 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003427 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005116 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.004473 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.005971 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005183 | | 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004952 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.003773 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.004382 | | 8 1 1 1 | 1 2 2 3 | 4 28 | (-) 9107 | 0.003264 | | 8 1 1 1 | 2 5 3 3 | 8 31 | (-) 9204 | -0.003148 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.004937 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | -0.003354 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.005014 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.003648 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | -0.003871 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.005390 | | 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.003661 | | 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.003433 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.007798 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | -0.004845 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.006698 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | -0.007779 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006510 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.003558 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.006059 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.004937 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | 0.003354 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | 0.005014 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.003648 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.005713 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004004 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005183 | | 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004952 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | 0.004473 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.005971 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.007798 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006510 | | 8 3 1 3 | 1 3 1 1 | 1 49 | (-) 9755 | 0.003264 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.005390 | | 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.003661 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | -0.007778 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | -0.003871 | | 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.003433 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.004845 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.006698 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.003558 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.006059 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.003773 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.004382 | | 4 3 5 3 | 1 5 2 1 | 29 51 | (-) 9845 | -0.003148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.199391 Printed all double excitations greater than 0.003119 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0155 % Double Excitation Contribution (+/-): 0.1272 % / 0.8573 % ||T1||/||T2|| : 10.0285 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 | 18 | | 0.687778 | | 7 2 | 1 1 | 10 | | -0.687779 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.030595 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.030596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.199013 Printed all double excitations greater than 0.019845 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.0217 % Double Excitation Contribution (+/-): 0.6718 % / 94.3066 % ||T1||/||T2|| : 0.2299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 29 | | -0.163163 | | 8 1 | 1 3 | 7 | | 0.140924 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.660397 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.660376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.044818 Printed all double excitations greater than 0.194914 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 81 Number of t2 amplitudes : 13764 Total number of amplitudes in ccsd : 13845 Iter. 1: Coupled cluster RSTAR energy : -109.3632071447669176 Iter. 1: Coupled cluster CC3 energy : -109.3801976786821655 Iter. 2: Coupled cluster CC3 energy : -109.3792740034949276 Iter. 3: Coupled cluster CC3 energy : -109.3797573782670725 Iter. 4: Coupled cluster CC3 energy : -109.3797838252606027 Iter. 5: Coupled cluster CC3 energy : -109.3797861448568796 Iter. 6: Coupled cluster CC3 energy : -109.3797882834328874 Iter. 7: Coupled cluster CC3 energy : -109.3797890943464353 Iter. 8: Coupled cluster CC3 energy : -109.3797891587830833 Iter. 9: Coupled cluster CC3 energy : -109.3797891814161574 Iter. 10: Coupled cluster CC3 energy : -109.3797891876676687 CC3 energy converged to within 0.10D-07 is -109.379789187668 Final 2-norm of the CC vector function: 1.49655045D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9719314534 Total RSTAR energy: -109.3632071448 Total CC3 energy: -109.3797891877 +--------------------------------------------+ ! 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: 13845 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= 0.829935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6866808951 18.6855376664 2 0.7745096475 21.0754795913 3 0.8126084240 22.1122000388 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.693108292562130 @@ 1 2 -108.605279540209665 @@ 1 3 -108.567180763628542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9477 % Double Excitation Contribution : 8.0523 % ||T1||/||T2|| : 3.3792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.948110 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.062555 | | 6 1 5 2 | 1 1 2 1 | 46 22 | 4378 | 0.060749 | | 7 1 5 3 | 1 1 2 1 | 46 25 | 5812 | 0.060749 | | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.108844 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.108844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.191779 Printed all double excitations greater than 0.056753 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5334 % Double Excitation Contribution : 9.4666 % ||T1||/||T2|| : 3.0925 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.622105 | | 2 2 | 1 1 | 40 | | -0.339822 | | 3 3 | 1 1 | 47 | | -0.339822 | | 5 5 | 1 2 | 68 | | 0.531144 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.108336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.190298 Printed all double excitations greater than 0.061536 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.7309 % Double Excitation Contribution : 46.2691 % ||T1||/||T2|| : 1.0776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | -0.477126 | | 5 5 | 1 2 | 68 | | 0.547598 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 2 2 | 46 46 | 4402 | 0.178779 | | 7 7 5 5 | 1 1 2 2 | 46 46 | 5833 | 0.178779 | | 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | -0.361997 | | 6 6 1 1 | 2 1 3 3 | 18 17 | 10358 | -0.150233 | | 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | -0.361997 | | 7 7 1 1 | 2 1 3 3 | 18 17 | 11898 | -0.150233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.146603 Printed all double excitations greater than 0.136043 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= 0.812608 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686699 18.686025 2 0.774558 21.076791 3 0.812895 22.119986 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= 0.812895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686699 18.686030 2 0.774557 21.076776 3 0.812892 22.119912 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.566897343661736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9632 % Double Excitation Contribution : 8.0368 % ||T1||/||T2|| : 3.3827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.948191 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.062464 | | 6 1 5 2 | 1 1 2 1 | 46 22 | 4378 | 0.060692 | | 7 1 5 3 | 1 1 2 1 | 46 25 | 5812 | 0.060692 | | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.108726 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.108726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.191795 Printed all double excitations greater than 0.056698 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5740 % Double Excitation Contribution : 9.4260 % ||T1||/||T2|| : 3.0998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.622405 | | 2 2 | 1 1 | 40 | | -0.339769 | | 3 3 | 1 1 | 47 | | -0.339769 | | 5 5 | 1 2 | 68 | | 0.531222 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.107637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.190341 Printed all double excitations greater than 0.061403 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.5713 % Double Excitation Contribution : 45.4287 % ||T1||/||T2|| : 1.0960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | -0.481505 | | 5 5 | 1 2 | 68 | | 0.551531 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 2 2 | 46 46 | 4402 | 0.177092 | | 7 7 5 5 | 1 1 2 2 | 46 46 | 5833 | 0.177092 | | 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | -0.357238 | | 6 6 1 1 | 2 1 3 3 | 18 17 | 10358 | -0.148768 | | 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | -0.357238 | | 7 7 1 1 | 2 1 3 3 | 18 17 | 11898 | -0.148768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.147745 Printed all double excitations greater than 0.134802 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= 0.774557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686734 18.686970 2 0.774661 21.079607 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= 0.774661 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686734 18.686972 2 0.774661 21.079602 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.605128055275003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9972 % Double Excitation Contribution : 8.0028 % ||T1||/||T2|| : 3.3905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.948377 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.062272 | | 6 1 5 2 | 1 1 2 1 | 46 22 | 4378 | 0.060529 | | 7 1 5 3 | 1 1 2 1 | 46 25 | 5812 | 0.060529 | | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.108445 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.108445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.191830 Printed all double excitations greater than 0.056578 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6622 % Double Excitation Contribution : 9.3378 % ||T1||/||T2|| : 3.1160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.623023 | | 2 2 | 1 1 | 40 | | -0.339690 | | 3 3 | 1 1 | 47 | | -0.339690 | | 5 5 | 1 2 | 68 | | 0.531380 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.106069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.190433 Printed all double excitations greater than 0.061116 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.686734 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686823 18.689394 Converged root to diff. -0.000089 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.692966581439649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0730 % Double Excitation Contribution : 7.9270 % ||T1||/||T2|| : 3.4081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.948781 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.061858 | | 6 1 5 2 | 1 1 2 1 | 46 22 | 4378 | 0.060221 | | 7 1 5 3 | 1 1 2 1 | 46 25 | 5812 | 0.060221 | | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.107868 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.107868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.191909 Printed all double excitations greater than 0.056310 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27609 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= 0.790694 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6347679186 17.2729137184 2 0.7360298631 20.0283913961 3 0.7845882408 21.3497320661 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.745021269024619 @@ 1 2 -108.643759324520033 @@ 1 3 -108.595200946900363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2175 % Double Excitation Contribution (+/-): 0.4227 % / 1.3598 % ||T1||/||T2|| : 7.4230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.948304 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.048486 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.048486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.198210 Printed all double excitations greater than 0.026702 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3199 % Double Excitation Contribution (+/-): 0.2585 % / 1.4216 % ||T1||/||T2|| : 7.6499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | -0.733192 | | 5 5 | 1 2 | 68 | | -0.619349 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.026655 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.026655 | | 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | 0.026683 | | 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | 0.026683 | | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.029046 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.029046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.198313 Printed all double excitations greater than 0.025923 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5766 % Double Excitation Contribution (+/-): 0.4366 % / 0.9868 % ||T1||/||T2|| : 8.3218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.681078 | | 3 3 | 1 1 | 47 | | 0.681078 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 47 40 | (+) 1121 | -0.030305 | | 6 1 5 2 | 1 1 2 1 | 46 22 | (-) 4378 | -0.026072 | | 7 1 5 3 | 1 1 2 1 | 46 25 | (-) 5812 | -0.026072 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.026535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.198571 Printed all double excitations greater than 0.023862 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= 0.784588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.634759 17.272669 2 0.736026 20.028283 3 0.784598 21.349985 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.595191641365261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2174 % Double Excitation Contribution (+/-): 0.4227 % / 1.3598 % ||T1||/||T2|| : 7.4229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.948322 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.048488 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.048488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.198209 Printed all double excitations greater than 0.026703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3200 % Double Excitation Contribution (+/-): 0.2585 % / 1.4215 % ||T1||/||T2|| : 7.6501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | -0.733199 | | 5 5 | 1 2 | 68 | | -0.619364 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.026655 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.026655 | | 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | 0.026683 | | 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | 0.026683 | | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.029047 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.029047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.198313 Printed all double excitations greater than 0.025923 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5766 % Double Excitation Contribution (+/-): 0.4366 % / 0.9868 % ||T1||/||T2|| : 8.3218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.681081 | | 3 3 | 1 1 | 47 | | 0.681081 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 47 40 | (+) 1121 | -0.030305 | | 6 1 5 2 | 1 1 2 1 | 46 22 | (-) 4378 | -0.026072 | | 7 1 5 3 | 1 1 2 1 | 46 25 | (-) 5812 | -0.026072 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.026535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.198571 Printed all double excitations greater than 0.023862 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= 0.736026 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.634816 17.274218 2 0.736089 20.029993 Converged root to diff. -0.000063 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.643700479244018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2247 % Double Excitation Contribution (+/-): 0.4209 % / 1.3545 % ||T1||/||T2|| : 7.4383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.948420 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.048360 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.048360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.198217 Printed all double excitations greater than 0.026648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3271 % Double Excitation Contribution (+/-): 0.2574 % / 1.4155 % ||T1||/||T2|| : 7.6665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | -0.733200 | | 5 5 | 1 2 | 68 | | -0.619451 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.026567 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.026567 | | 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | 0.026644 | | 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | 0.026644 | | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.028952 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.028952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.198320 Printed all double excitations greater than 0.025868 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.634816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.634915 17.276914 Converged root to diff. -0.000099 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.744874248849712 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2387 % Double Excitation Contribution (+/-): 0.4176 % / 1.3437 % ||T1||/||T2|| : 7.4684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.948563 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.048103 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.048103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.198231 Printed all double excitations greater than 0.026543 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 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= 0.755076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5284159709 14.3789300079 2 0.7358455272 20.0233753597 3 0.7503094779 20.4169594799 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.851373216728874 @@ 2 2 -108.643943660470910 @@ 2 3 -108.629479709754506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7537 % Double Excitation Contribution : 15.2463 % ||T1||/||T2|| : 2.3577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.903320 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.260843 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.152530 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.113712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.184124 Printed all double excitations greater than 0.078093 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0118 % Double Excitation Contribution : 4.9882 % ||T1||/||T2|| : 4.3643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.969518 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.081711 | | 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.057756 | | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.047542 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.054866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.194948 Printed all double excitations greater than 0.044669 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4010 % Double Excitation Contribution : 8.5990 % ||T1||/||T2|| : 3.2603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.948086 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.080645 | | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.079412 | | 8 5 3 1 | 3 13 1 2 | 41 27 | 7301 | 0.064622 | | 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.096558 | | 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.100505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.191208 Printed all double excitations greater than 0.058648 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= 0.750309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.528430 14.379323 2 0.735860 20.023767 3 0.750317 20.417165 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.629472168336491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7602 % Double Excitation Contribution : 15.2398 % ||T1||/||T2|| : 2.3583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.903356 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.260784 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.152487 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.113691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.184131 Printed all double excitations greater than 0.078076 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0118 % Double Excitation Contribution : 4.9882 % ||T1||/||T2|| : 4.3643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.969504 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.081709 | | 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.057755 | | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.047527 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.054864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.194948 Printed all double excitations greater than 0.044669 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4043 % Double Excitation Contribution : 8.5957 % ||T1||/||T2|| : 3.2609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.948084 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.080621 | | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.079380 | | 8 5 3 1 | 3 13 1 2 | 41 27 | 7301 | 0.064602 | | 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.096535 | | 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.100481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.191211 Printed all double excitations greater than 0.058637 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= 0.735860 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.528466 14.380288 2 0.735918 20.025342 Converged root to diff. -0.000058 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.643871403834964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7887 % Double Excitation Contribution : 15.2113 % ||T1||/||T2|| : 2.3609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.903517 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.260484 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.152285 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.113559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.184162 Printed all double excitations greater than 0.078003 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0175 % Double Excitation Contribution : 4.9825 % ||T1||/||T2|| : 4.3670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.969532 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.081646 | | 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.057702 | | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.047482 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.054808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.194954 Printed all double excitations greater than 0.044643 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.528466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.528987 14.394464 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.528987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.528986 14.394435 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.850803414973043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1644 % Double Excitation Contribution : 14.8356 % ||T1||/||T2|| : 2.3959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.905609 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.256528 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.149903 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.111518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.184569 Printed all double excitations greater than 0.077034 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 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= 0.748175 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4407691008 11.9939373489 2 0.7083419381 19.2749646291 3 0.7411985987 20.1690398441 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.939020086897514 @@ 2 2 -108.671447249588326 @@ 2 3 -108.638590589004934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7775 % Double Excitation Contribution (+/-): 0.2975 % / 1.9250 % ||T1||/||T2|| : 6.6329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.963930 | | 6 5 | 2 2 | 47 | | 0.203789 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.040688 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.036906 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.079087 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.031169 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.039830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.197765 Printed all double excitations greater than 0.029816 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5750 % Double Excitation Contribution (+/-): 0.3454 % / 1.0796 % ||T1||/||T2|| : 8.3173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.880049 | | 2 1 | 1 3 | 15 | | 0.437773 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.026370 | | 1 5 2 5 | 7 3 1 2 | 28 70 | (+) 3685 | -0.024989 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.031039 | | 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.026220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198570 Printed all double excitations greater than 0.023874 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2892 % Double Excitation Contribution (+/-): 0.6054 % / 4.1055 % ||T1||/||T2|| : 4.4975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | -0.447847 | | 2 1 | 1 3 | 15 | | 0.859828 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.105719 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.049120 | | 8 5 3 1 | 3 13 1 2 | 41 27 | (-) 7301 | -0.046463 | | 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.046063 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.079222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.195232 Printed all double excitations greater than 0.043409 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= 0.741199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440759 11.993676 2 0.708349 19.275145 3 0.741193 20.168891 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.638596060839603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7775 % Double Excitation Contribution (+/-): 0.2975 % / 1.9250 % ||T1||/||T2|| : 6.6328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.963931 | | 6 5 | 2 2 | 47 | | 0.203787 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.040691 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.036905 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.079088 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.031170 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.039828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.197765 Printed all double excitations greater than 0.029816 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5747 % Double Excitation Contribution (+/-): 0.3454 % / 1.0799 % ||T1||/||T2|| : 8.3162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.879888 | | 2 1 | 1 3 | 15 | | 0.438092 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.026365 | | 1 5 2 5 | 7 3 1 2 | 28 70 | (+) 3685 | -0.024994 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.031038 | | 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.026235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198570 Printed all double excitations greater than 0.023878 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2895 % Double Excitation Contribution (+/-): 0.6053 % / 4.1052 % ||T1||/||T2|| : 4.4977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | -0.448085 | | 2 1 | 1 3 | 15 | | 0.859705 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.105713 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.049120 | | 8 5 3 1 | 3 13 1 2 | 41 27 | (-) 7301 | -0.046460 | | 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.046057 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.079220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.195233 Printed all double excitations greater than 0.043407 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= 0.708349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440817 11.995239 2 0.708452 19.277962 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= 0.708452 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440817 11.995243 2 0.708452 19.277959 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.671337193512016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7859 % Double Excitation Contribution (+/-): 0.2964 % / 1.9177 % ||T1||/||T2|| : 6.6456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.963981 | | 6 5 | 2 2 | 47 | | 0.203750 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.040588 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.036800 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.078869 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.031093 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.039727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.197773 Printed all double excitations greater than 0.029760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5806 % Double Excitation Contribution (+/-): 0.3444 % / 1.0750 % ||T1||/||T2|| : 8.3337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.879541 | | 2 1 | 1 3 | 15 | | 0.438849 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.026307 | | 1 5 2 5 | 7 3 1 2 | 28 70 | (+) 3685 | -0.024963 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.030925 | | 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.026206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198575 Printed all double excitations greater than 0.023828 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.440817 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441149 12.004261 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.441149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441149 12.004270 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 -108.938640354077137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8388 % Double Excitation Contribution (+/-): 0.2909 % / 1.8703 % ||T1||/||T2|| : 6.7283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.964303 | | 6 5 | 2 2 | 47 | | 0.203486 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.040013 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.036227 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.077403 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.030703 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.038900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.197827 Printed all double excitations greater than 0.029402 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 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= 0.755076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5284159709 14.3789300079 2 0.7358455272 20.0233753597 3 0.7503094779 20.4169594799 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.851373216728874 @@ 3 2 -108.643943660470910 @@ 3 3 -108.629479709754492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7537 % Double Excitation Contribution : 15.2463 % ||T1||/||T2|| : 2.3577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.903320 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.152530 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.260843 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.113712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.184124 Printed all double excitations greater than 0.078093 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0118 % Double Excitation Contribution : 4.9882 % ||T1||/||T2|| : 4.3643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.969518 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.057756 | | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.081711 | | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.047542 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.054866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.194948 Printed all double excitations greater than 0.044669 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4010 % Double Excitation Contribution : 8.5990 % ||T1||/||T2|| : 3.2603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.948086 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.080645 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.079412 | | 3 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.064622 | | 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.100505 | | 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.096558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.191208 Printed all double excitations greater than 0.058648 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= 0.750309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.528430 14.379323 2 0.735860 20.023767 3 0.750317 20.417165 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.629472168336477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7602 % Double Excitation Contribution : 15.2398 % ||T1||/||T2|| : 2.3583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.903356 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.152487 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.260784 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.113691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.184131 Printed all double excitations greater than 0.078076 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0118 % Double Excitation Contribution : 4.9882 % ||T1||/||T2|| : 4.3643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.969504 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.057755 | | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.081709 | | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.047527 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.054864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.194948 Printed all double excitations greater than 0.044669 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4043 % Double Excitation Contribution : 8.5957 % ||T1||/||T2|| : 3.2609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.948084 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.080621 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.079380 | | 3 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.064602 | | 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.100481 | | 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.096535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.191211 Printed all double excitations greater than 0.058637 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= 0.735860 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.528466 14.380288 2 0.735918 20.025342 Converged root to diff. -0.000058 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.643871403834979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7887 % Double Excitation Contribution : 15.2113 % ||T1||/||T2|| : 2.3609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.903517 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.152285 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.260484 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.113559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.184162 Printed all double excitations greater than 0.078003 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0175 % Double Excitation Contribution : 4.9825 % ||T1||/||T2|| : 4.3670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.969532 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.057702 | | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.081646 | | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.047482 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.054808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.194954 Printed all double excitations greater than 0.044643 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.528466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.528987 14.394464 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.528987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.528986 14.394435 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.850803414973029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1644 % Double Excitation Contribution : 14.8356 % ||T1||/||T2|| : 2.3959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.905609 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.149903 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.256528 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.111518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.184569 Printed all double excitations greater than 0.077034 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 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= 0.748175 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4407691008 11.9939373489 2 0.7083419381 19.2749646291 3 0.7411985987 20.1690398441 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.939020086897514 @@ 3 2 -108.671447249588326 @@ 3 3 -108.638590589004920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7775 % Double Excitation Contribution (+/-): 0.2975 % / 1.9250 % ||T1||/||T2|| : 6.6329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.963930 | | 7 5 | 2 2 | 47 | | 0.203789 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.079087 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.040688 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.031169 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.036906 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.039830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.197765 Printed all double excitations greater than 0.029816 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5750 % Double Excitation Contribution (+/-): 0.3454 % / 1.0796 % ||T1||/||T2|| : 8.3173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.880049 | | 3 1 | 1 3 | 15 | | 0.437773 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.026370 | | 1 5 3 5 | 11 3 1 2 | 35 70 | (+) 3692 | -0.024989 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.031039 | | 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.026220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198570 Printed all double excitations greater than 0.023874 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2892 % Double Excitation Contribution (+/-): 0.6054 % / 4.1055 % ||T1||/||T2|| : 4.4975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | -0.447847 | | 3 1 | 1 3 | 15 | | 0.859828 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.105719 | | 3 5 5 1 | 1 13 2 2 | 49 27 | (-) 7309 | -0.046463 | | 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.046063 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.049120 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.079222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.195232 Printed all double excitations greater than 0.043409 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= 0.741199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440759 11.993676 2 0.708349 19.275145 3 0.741193 20.168891 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.638596060839589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7775 % Double Excitation Contribution (+/-): 0.2975 % / 1.9250 % ||T1||/||T2|| : 6.6328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.963931 | | 7 5 | 2 2 | 47 | | 0.203787 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.079088 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.040691 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.031170 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.036905 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.039828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.197765 Printed all double excitations greater than 0.029816 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5747 % Double Excitation Contribution (+/-): 0.3454 % / 1.0799 % ||T1||/||T2|| : 8.3162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.879888 | | 3 1 | 1 3 | 15 | | 0.438092 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.026365 | | 1 5 3 5 | 11 3 1 2 | 35 70 | (+) 3692 | -0.024994 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.031038 | | 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.026235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198570 Printed all double excitations greater than 0.023878 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2895 % Double Excitation Contribution (+/-): 0.6053 % / 4.1052 % ||T1||/||T2|| : 4.4977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | -0.448085 | | 3 1 | 1 3 | 15 | | 0.859705 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.105713 | | 3 5 5 1 | 1 13 2 2 | 49 27 | (-) 7309 | -0.046460 | | 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.046057 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.049120 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.079220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.195233 Printed all double excitations greater than 0.043407 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= 0.708349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440817 11.995239 2 0.708452 19.277962 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= 0.708452 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440817 11.995243 2 0.708452 19.277959 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.671337193512016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7859 % Double Excitation Contribution (+/-): 0.2964 % / 1.9177 % ||T1||/||T2|| : 6.6456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.963981 | | 7 5 | 2 2 | 47 | | 0.203750 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.078869 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.040588 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.031093 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.036800 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.039727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.197773 Printed all double excitations greater than 0.029760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5806 % Double Excitation Contribution (+/-): 0.3444 % / 1.0750 % ||T1||/||T2|| : 8.3337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.879541 | | 3 1 | 1 3 | 15 | | 0.438849 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.026307 | | 1 5 3 5 | 11 3 1 2 | 35 70 | (+) 3692 | -0.024963 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.030925 | | 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.026206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198575 Printed all double excitations greater than 0.023828 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.440817 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441149 12.004261 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.441149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441149 12.004270 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 -108.938640354077123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8388 % Double Excitation Contribution (+/-): 0.2909 % / 1.8703 % ||T1||/||T2|| : 6.7283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.964303 | | 7 5 | 2 2 | 47 | | 0.203486 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.077403 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.040013 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.030703 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.036227 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.038900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.197827 Printed all double excitations greater than 0.029402 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10816 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= 0.904245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7919666674 21.5505092687 2 0.8099049254 22.0386340981 3 0.8149342227 22.1754882409 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.587822520244245 @@ 4 2 -108.569884262286564 @@ 4 3 -108.564854964925061 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.5505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2372 % Double Excitation Contribution : 98.7628 % ||T1||/||T2|| : 0.1119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.050110 | | 3 2 | 1 1 | 10 | | -0.050110 | | 4 1 | 1 3 | 7 | | -0.079073 | | 8 5 | 1 2 | 27 | | 0.028536 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.387972 | | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.867912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.022246 Printed all double excitations greater than 0.198759 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8138 % Double Excitation Contribution : 8.1862 % ||T1||/||T2|| : 3.3490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.676473 | | 3 2 | 1 1 | 10 | | 0.676473 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.066687 | | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.072264 | | 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | 0.059745 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.072264 | | 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | 0.059745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.191639 Printed all double excitations greater than 0.057223 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3713 % Double Excitation Contribution : 6.6287 % ||T1||/||T2|| : 3.7531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.682252 | | 3 2 | 1 1 | 10 | | 0.682252 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.052949 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.052949 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.052949 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.052949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.193258 Printed all double excitations greater than 0.051492 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= 0.814934 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.794865 21.629388 2 0.810245 22.047887 3 0.815269 22.184586 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= 0.815269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.794855 21.629103 2 0.810244 22.047857 3 0.815267 22.184557 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 -108.564521691041506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4517 % Double Excitation Contribution : 98.5483 % ||T1||/||T2|| : 0.1214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.059272 | | 3 2 | 1 1 | 10 | | -0.059272 | | 4 1 | 1 3 | 7 | | -0.079810 | | 8 5 | 1 2 | 27 | | 0.028777 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.390308 | | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.865500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.024097 Printed all double excitations greater than 0.198543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6685 % Double Excitation Contribution : 8.3315 % ||T1||/||T2|| : 3.3170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.675937 | | 3 2 | 1 1 | 10 | | 0.675937 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.077987 | | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.071564 | | 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | 0.059458 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.071564 | | 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | 0.059458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.191487 Printed all double excitations greater than 0.057729 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4380 % Double Excitation Contribution : 6.5620 % ||T1||/||T2|| : 3.7735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.682496 | | 3 2 | 1 1 | 10 | | 0.682496 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.052276 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.052276 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.052276 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.052276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.193327 Printed all double excitations greater than 0.051233 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= 0.810244 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.795013 21.633399 2 0.810260 22.048306 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.569528822007470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4662 % Double Excitation Contribution : 98.5338 % ||T1||/||T2|| : 0.1220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.059847 | | 3 2 | 1 1 | 10 | | -0.059847 | | 4 1 | 1 3 | 7 | | -0.079858 | | 8 5 | 1 2 | 27 | | 0.028782 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.390368 | | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.865375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.024217 Printed all double excitations greater than 0.198528 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6536 % Double Excitation Contribution : 8.3464 % ||T1||/||T2|| : 3.3138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.675882 | | 3 2 | 1 1 | 10 | | 0.675882 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.078722 | | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.071562 | | 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | 0.059454 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.071562 | | 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | 0.059454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.191472 Printed all double excitations greater than 0.057780 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.795013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.795487 21.646299 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.795487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.795472 21.645900 Converged root to diff. 0.000015 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.584316965950620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5128 % Double Excitation Contribution : 98.4872 % ||T1||/||T2|| : 0.1239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.061658 | | 3 2 | 1 1 | 10 | | -0.061658 | | 4 1 | 1 3 | 7 | | -0.079992 | | 8 5 | 1 2 | 27 | | 0.028822 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.390726 | | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.864925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.024599 Printed all double excitations greater than 0.198481 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21603 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= 0.931879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7635558224 20.7774108491 2 0.7982414689 21.7212553039 3 0.8144497805 22.1623058964 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.616233365268627 @@ 4 2 -108.581547718719747 @@ 4 3 -108.565339407186116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0584 % Double Excitation Contribution (+/-): 0.7504 % / 99.1911 % ||T1||/||T2|| : 0.0242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.016925 | | 3 2 | 1 1 | 10 | | -0.016925 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | -0.381050 | | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.867547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.004834 Printed all double excitations greater than 0.199942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2453 % Double Excitation Contribution (+/-): 0.2386 % / 2.5161 % ||T1||/||T2|| : 5.9415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.695998 | | 3 2 | 1 1 | 10 | | 0.695998 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.068453 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.036554 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.068453 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | -0.036554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.197226 Printed all double excitations greater than 0.033195 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4005 % Double Excitation Contribution (+/-): 0.2742 % / 2.3253 % ||T1||/||T2|| : 6.1212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.696812 | | 3 2 | 1 1 | 10 | | 0.696812 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.060663 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.036401 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.060663 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.036401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197383 Printed all double excitations greater than 0.032246 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= 0.814450 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.767584 20.887014 2 0.798738 21.734755 3 0.814926 22.175273 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= 0.814926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.767568 20.886588 2 0.798737 21.734730 3 0.814925 22.175251 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.564863696870631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0559 % Double Excitation Contribution (+/-): 0.7506 % / 99.1934 % ||T1||/||T2|| : 0.0237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.016550 | | 3 2 | 1 1 | 10 | | -0.016550 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | -0.385170 | | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.865751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.004731 Printed all double excitations greater than 0.199944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4027 % Double Excitation Contribution (+/-): 0.2361 % / 2.3612 % ||T1||/||T2|| : 6.1239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.696562 | | 3 2 | 1 1 | 10 | | 0.696562 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.064873 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.035652 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.064873 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | -0.035652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.197386 Printed all double excitations greater than 0.032232 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4694 % Double Excitation Contribution (+/-): 0.2710 % / 2.2596 % ||T1||/||T2|| : 6.2062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.697060 | | 3 2 | 1 1 | 10 | | 0.697060 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.058947 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.035973 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.058947 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.035973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.197453 Printed all double excitations greater than 0.031816 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= 0.798737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.768097 20.900994 2 0.798803 21.736524 Converged root to diff. -0.000066 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.580986603836607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0560 % Double Excitation Contribution (+/-): 0.7506 % / 99.1934 % ||T1||/||T2|| : 0.0237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.016554 | | 3 2 | 1 1 | 10 | | -0.016554 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | -0.385681 | | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.865518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.004731 Printed all double excitations greater than 0.199944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4209 % Double Excitation Contribution (+/-): 0.2358 % / 2.3433 % ||T1||/||T2|| : 6.1460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.696627 | | 3 2 | 1 1 | 10 | | 0.696627 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.064450 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.035542 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.064450 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | -0.035542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.197404 Printed all double excitations greater than 0.032119 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.768097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.769083 20.927810 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.769083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.769051 20.926956 Converged root to diff. 0.000031 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.610737697865162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0559 % Double Excitation Contribution (+/-): 0.7505 % / 99.1935 % ||T1||/||T2|| : 0.0237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.016545 | | 3 2 | 1 1 | 10 | | -0.016545 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | -0.386646 | | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.865091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.004729 Printed all double excitations greater than 0.199944 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13617 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= 0.715241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4559887576 12.4080852797 2 0.6245023362 16.9935730093 3 0.7099805007 19.3195521852 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.923800430021785 @@ 5 2 -108.755286851507663 @@ 5 3 -108.669808687002870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0127 % Double Excitation Contribution : 3.9873 % ||T1||/||T2|| : 4.9071 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 | 43 | | -0.680988 | | 7 3 | 1 1 | 51 | | 0.680988 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.073695 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.040141 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.073695 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.040141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.195972 Printed all double excitations greater than 0.039937 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4192 % Double Excitation Contribution : 4.5808 % ||T1||/||T2|| : 4.5640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.352308 | | 6 2 | 1 1 | 43 | | 0.623541 | | 7 3 | 1 1 | 51 | | 0.623541 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.065389 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.065389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.195366 Printed all double excitations greater than 0.042805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5889 % Double Excitation Contribution : 7.4111 % ||T1||/||T2|| : 3.5346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.934956 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.065123 | | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.078926 | | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.067033 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.098300 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.098300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.192446 Printed all double excitations greater than 0.054447 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= 0.709981 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456013 12.408742 2 0.624540 16.994593 3 0.709989 19.319784 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 -108.669800174227589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0135 % Double Excitation Contribution : 3.9865 % ||T1||/||T2|| : 4.9076 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 | 43 | | -0.680990 | | 7 3 | 1 1 | 51 | | 0.680990 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.073678 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.040133 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.073678 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.040133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.195973 Printed all double excitations greater than 0.039932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4192 % Double Excitation Contribution : 4.5808 % ||T1||/||T2|| : 4.5640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.352307 | | 6 2 | 1 1 | 43 | | 0.623532 | | 7 3 | 1 1 | 51 | | 0.623532 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.065391 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.065391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.195366 Printed all double excitations greater than 0.042806 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5918 % Double Excitation Contribution : 7.4082 % ||T1||/||T2|| : 3.5353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.934960 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.065103 | | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.078907 | | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.067020 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.098276 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.098276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.192449 Printed all double excitations greater than 0.054436 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= 0.624540 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456388 12.418960 2 0.625174 17.011851 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= 0.625174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456386 12.418891 2 0.625170 17.011738 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.754619314654533 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0325 % Double Excitation Contribution : 3.9675 % ||T1||/||T2|| : 4.9198 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 | 43 | | -0.681043 | | 7 3 | 1 1 | 51 | | 0.681043 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.073202 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.040055 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.073202 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.040055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.195992 Printed all double excitations greater than 0.039837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4372 % Double Excitation Contribution : 4.5628 % ||T1||/||T2|| : 4.5734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.354074 | | 6 2 | 1 1 | 43 | | 0.622976 | | 7 3 | 1 1 | 51 | | 0.622976 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.064909 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.064909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.195384 Printed all double excitations greater than 0.042721 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.456386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457065 12.437361 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.457065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457062 12.437295 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.922726995164609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0656 % Double Excitation Contribution : 3.9344 % ||T1||/||T2|| : 4.9414 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 | 43 | | -0.681139 | | 7 3 | 1 1 | 51 | | 0.681139 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.072374 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.039918 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.072374 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.039918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.196026 Printed all double excitations greater than 0.039670 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27150 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= 0.671804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3627501865 9.8709346979 2 0.4058541487 11.0438531722 3 0.6676116712 18.1666376892 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.017039001136794 @@ 5 2 -108.973935039013369 @@ 5 3 -108.712177516428241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3614 % Double Excitation Contribution (+/-): 0.1566 % / 0.4820 % ||T1||/||T2|| : 12.4734 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 | 43 | | 0.680362 | | 7 3 | 1 1 | 51 | | 0.680362 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | 0.004147 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | 0.004147 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009544 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.004400 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.006114 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003458 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.003937 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003446 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.003422 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.004674 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.003519 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.012537 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.003901 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.006918 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.003730 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004948 | | 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | 0.003254 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003937 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.004400 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.003901 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.006918 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003446 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.003422 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.004674 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.003519 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003730 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004948 | | 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | 0.003254 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009544 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | 0.008017 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003877 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | 0.004445 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | 0.003477 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010258 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | -0.003372 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012537 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.006114 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003458 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003832 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004449 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003832 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004449 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.003247 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.010789 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.003328 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.010789 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003328 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.003605 | | 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | -0.003605 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.008768 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005708 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.004576 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004539 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004101 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003531 | | 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003334 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.004231 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005452 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.008768 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.005190 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.004097 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.009631 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003390 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004917 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.004574 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.009871 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003700 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.011169 | | 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | -0.003525 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | -0.007848 | | 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.004097 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005401 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.011169 | | 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | 0.003525 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | -0.003247 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.010789 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003328 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.010789 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.003328 | | 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | -0.003605 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.003605 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005708 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.004576 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004539 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004101 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003531 | | 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | 0.003334 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.004231 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.008768 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005452 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.008768 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.011169 | | 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | 0.003525 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.005190 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007848 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.011169 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.004097 | | 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.004097 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.009631 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003390 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004917 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.004574 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.009871 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003700 | | 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.003525 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005401 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003937 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003937 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010258 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | -0.008017 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.003877 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | -0.004445 | | 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | -0.003477 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | 0.003372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.199360 Printed all double excitations greater than 0.003197 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3284 % Double Excitation Contribution (+/-): 0.1172 % / 0.5544 % ||T1||/||T2|| : 12.1611 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 | 43 | | -0.685466 | | 7 3 | 1 1 | 51 | | 0.685466 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004219 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | 0.004219 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.013312 | | 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | -0.004315 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.003503 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.005241 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.010856 | | 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | -0.004834 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005251 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005716 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.003788 | | 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | -0.003465 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003862 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | 0.003690 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.005991 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.003825 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.012561 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003928 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.006574 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004046 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004669 | | 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | -0.003328 | | 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.004427 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003531 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003862 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.003503 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.005241 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.003928 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.006574 | | 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | 0.003465 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.003690 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.005991 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.003825 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004046 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004669 | | 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | 0.003328 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.007162 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.010856 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | 0.004834 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005251 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.004427 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003531 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.004503 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.013312 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | -0.003459 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | 0.004315 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012561 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005716 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003788 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004098 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.004098 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | 0.003366 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011000 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003382 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.005181 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003623 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.005449 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.004725 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.004716 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.004217 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.003568 | | 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | -0.003456 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.004160 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.005472 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.008674 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005113 | | 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | -0.006384 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003722 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.004065 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.003313 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.010162 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.003529 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.005039 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.004616 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.010136 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003725 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.010984 | | 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.003444 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.003995 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.005328 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | -0.003366 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.005181 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.011000 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.003382 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.003623 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005449 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.004725 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004716 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004217 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003568 | | 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | 0.003456 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.004160 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005472 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.008674 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.003995 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.003313 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.005113 | | 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | 0.006384 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003722 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010984 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.004065 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.010162 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003529 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.005039 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.004616 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.010136 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003725 | | 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.003444 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005328 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004731 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006336 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (+) 12902 | -0.003568 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.005420 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.004904 | | 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | -0.004972 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.004248 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.007080 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003622 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004731 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006336 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (+) 13134 | 0.003568 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.005420 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.007162 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.004904 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.004503 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003459 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003622 | | 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | 0.004972 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.004248 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.007080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.199327 Printed all double excitations greater than 0.003278 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2844 % Double Excitation Contribution (+/-): 0.3117 % / 1.4039 % ||T1||/||T2|| : 7.5690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.305544 | | 1 5 | 2 2 | 73 | | 0.218093 | | 5 1 | 1 3 | 29 | | 0.903495 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.039614 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.039614 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.028652 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.028652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198277 Printed all double excitations greater than 0.026196 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= 0.667612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362757 9.871108 2 0.405864 11.044123 3 0.667608 18.166549 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.712180775706372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3614 % Double Excitation Contribution (+/-): 0.1566 % / 0.4820 % ||T1||/||T2|| : 12.4734 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 | 43 | | 0.680362 | | 7 3 | 1 1 | 51 | | 0.680362 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | 0.004146 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | 0.004146 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009544 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.004400 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.006114 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003458 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.003937 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003446 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.003422 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.004674 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.003519 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.012537 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.003901 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.006918 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.003730 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004948 | | 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | 0.003254 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003937 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.004400 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.003901 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.006918 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003446 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.003422 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.004674 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.003519 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003730 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004948 | | 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | 0.003254 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009544 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | 0.008017 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003877 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | 0.004445 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | 0.003477 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010258 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | -0.003372 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012537 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.006114 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003458 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003832 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004449 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003832 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004449 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.003247 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.010789 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.003328 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.010789 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003328 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.003605 | | 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | -0.003605 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.008768 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005708 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.004576 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004539 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004101 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003531 | | 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003334 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.004231 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005452 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.008768 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.005190 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.004097 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.009631 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003390 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004917 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.004574 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.009871 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003700 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.011169 | | 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | -0.003525 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | -0.007848 | | 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.004097 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005401 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.011169 | | 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | 0.003525 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | -0.003247 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.010789 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003328 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.010789 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.003328 | | 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | -0.003605 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.003605 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005708 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.004576 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004539 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004101 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003531 | | 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | 0.003334 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.004231 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.008768 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005452 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.008768 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.011169 | | 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | 0.003525 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.005190 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007848 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.011169 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.004097 | | 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.004097 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.009631 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003390 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004917 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.004574 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.009871 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003700 | | 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.003525 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005401 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003937 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003937 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010258 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | -0.008017 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.003877 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | -0.004445 | | 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | -0.003477 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | 0.003372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.199360 Printed all double excitations greater than 0.003197 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3284 % Double Excitation Contribution (+/-): 0.1172 % / 0.5544 % ||T1||/||T2|| : 12.1611 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 | 43 | | -0.685466 | | 7 3 | 1 1 | 51 | | 0.685466 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004219 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | 0.004219 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.013312 | | 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | -0.004315 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.003503 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.005241 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.010856 | | 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | -0.004834 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005251 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005716 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.003788 | | 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | -0.003465 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003862 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | 0.003690 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.005991 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.003825 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.012561 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003928 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.006574 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004046 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004669 | | 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | -0.003328 | | 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.004427 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003531 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003862 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.003503 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.005241 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.003928 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.006574 | | 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | 0.003465 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.003690 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.005991 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.003825 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004046 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004669 | | 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | 0.003328 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.007162 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.010856 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | 0.004834 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005251 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.004427 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003531 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.004503 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.013312 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | -0.003459 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | 0.004315 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012561 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005716 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003788 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004098 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.004098 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | 0.003366 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011000 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003382 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.005181 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003623 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.005449 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.004725 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.004716 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.004217 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.003568 | | 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | -0.003456 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.004160 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.005472 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.008674 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005113 | | 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | -0.006384 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003722 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.004065 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.003313 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.010162 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.003529 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.005039 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.004616 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.010136 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003725 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.010984 | | 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.003444 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.003995 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.005328 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | -0.003366 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.005181 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.011000 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.003382 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.003623 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005449 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.004725 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004716 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004217 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003568 | | 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | 0.003456 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.004160 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005472 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.008674 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.003995 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.003313 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.005113 | | 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | 0.006384 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003722 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010984 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.004065 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.010162 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003529 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.005039 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.004616 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.010136 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003725 | | 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.003444 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005328 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004731 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006336 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (+) 12902 | -0.003568 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.005420 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.004904 | | 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | -0.004972 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.004248 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.007080 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003622 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004731 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006336 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (+) 13134 | 0.003568 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.005420 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.007162 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.004904 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.004503 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003459 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003622 | | 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | 0.004972 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.004248 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.007080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.199327 Printed all double excitations greater than 0.003278 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2844 % Double Excitation Contribution (+/-): 0.3117 % / 1.4039 % ||T1||/||T2|| : 7.5690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.305544 | | 1 5 | 2 2 | 73 | | 0.218093 | | 5 1 | 1 3 | 29 | | 0.903495 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.039614 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.039614 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.028652 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.028652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198277 Printed all double excitations greater than 0.026196 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= 0.405864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363247 9.884464 2 0.406550 11.062800 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= 0.406550 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363246 9.884440 2 0.406549 11.062763 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.973240117385757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3656 % Double Excitation Contribution (+/-): 0.1558 % / 0.4787 % ||T1||/||T2|| : 12.5148 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 | 43 | | 0.680296 | | 7 3 | 1 1 | 51 | | 0.680296 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.003192 | | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | 0.004139 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | 0.004139 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.003192 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009450 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.004378 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.006091 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003447 | | 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | 0.003190 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.003928 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003386 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.003359 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.004613 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.003506 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.012437 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.003870 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.006875 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.003706 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004922 | | 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | 0.003248 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003928 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.004378 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.003870 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.006875 | | 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | 0.003190 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003386 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.003359 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.004613 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.003506 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003706 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004922 | | 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | 0.003248 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009450 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | 0.007971 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003871 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | 0.004434 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | 0.003470 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010252 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | -0.003382 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012437 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.006091 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003447 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003830 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004451 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003830 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004451 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.003247 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.010760 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.003325 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.010760 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003325 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.003600 | | 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | -0.003600 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.008734 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005674 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.004555 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004531 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004094 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003524 | | 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003332 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.004225 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005409 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.008734 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.005187 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.004094 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.009552 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003368 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004889 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.004539 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.009825 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003685 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.011143 | | 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | -0.003520 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | -0.007832 | | 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.004094 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005393 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.011143 | | 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | 0.003520 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | -0.003247 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.010760 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003325 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.010760 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.003325 | | 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | -0.003600 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.003600 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005674 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.004555 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004531 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004094 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003524 | | 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | 0.003332 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.004225 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.008734 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005409 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.008734 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.011143 | | 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | 0.003520 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.005187 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007832 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.011143 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.004094 | | 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.004094 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.009552 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003368 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004889 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.004539 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.009825 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003685 | | 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.003520 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005393 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003928 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003928 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010252 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | -0.007971 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.003871 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | -0.004434 | | 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | -0.003470 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | 0.003382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.199365 Printed all double excitations greater than 0.003186 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3324 % Double Excitation Contribution (+/-): 0.1162 % / 0.5513 % ||T1||/||T2|| : 12.1983 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 | 43 | | -0.685435 | | 7 3 | 1 1 | 51 | | 0.685435 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004215 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | 0.004215 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.013330 | | 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | -0.004334 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.003470 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.005215 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.010805 | | 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | -0.004835 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005243 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005686 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.003778 | | 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | -0.003463 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003852 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | 0.003624 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.005926 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.003816 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.012455 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003899 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.006536 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004022 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004640 | | 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | -0.003324 | | 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.004421 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003524 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003852 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.003470 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.005215 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.003899 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.006536 | | 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | 0.003463 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.003624 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.005926 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.003816 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004022 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004640 | | 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | 0.003324 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.007067 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.010805 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | 0.004835 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005243 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.004421 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003524 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.004475 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.013330 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | -0.003440 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | 0.004334 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012455 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005686 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003778 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004100 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.004100 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | 0.003366 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.010968 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003379 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.005169 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003618 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.005420 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.004705 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.004709 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.004212 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.003562 | | 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | -0.003455 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.004155 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.005437 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.008637 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005111 | | 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | -0.006374 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003715 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.004061 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.003302 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.010088 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.003510 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.005016 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.004580 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.010091 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003710 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.010951 | | 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.003436 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.003990 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.005317 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | -0.003366 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.005169 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.010968 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.003379 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.003618 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005420 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.004705 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004709 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004212 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003562 | | 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | 0.003455 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.004155 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005437 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.008637 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.003990 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.003302 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.005111 | | 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | 0.006374 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003715 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010951 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.004061 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.010088 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003510 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.005016 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.004580 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.010091 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003710 | | 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.003436 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005317 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004719 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006318 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (+) 12902 | -0.003555 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.005395 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.004874 | | 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | -0.004971 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.004234 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.007060 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003605 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004719 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006318 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (+) 13134 | 0.003555 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.005395 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.007067 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.004874 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.004475 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003440 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003605 | | 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | 0.004971 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.004234 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.007060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.199331 Printed all double excitations greater than 0.003268 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.363246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363324 9.886537 Converged root to diff. -0.000077 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.016465617138991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3662 % Double Excitation Contribution (+/-): 0.1556 % / 0.4782 % ||T1||/||T2|| : 12.5213 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 | 43 | | 0.680296 | | 7 3 | 1 1 | 51 | | 0.680296 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.003191 | | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | 0.004138 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | 0.004138 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.003191 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009436 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.004377 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.006085 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003445 | | 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | 0.003189 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.003926 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003382 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.003351 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.004605 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.003505 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.012423 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.003866 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.006870 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.003700 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004916 | | 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | 0.003248 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003926 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.004377 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.003866 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.006870 | | 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | 0.003189 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003382 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.003351 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.004605 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.003505 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003700 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004916 | | 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | 0.003248 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009436 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | 0.007959 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003870 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | 0.004431 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | 0.003468 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010250 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | -0.003384 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012423 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.006085 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003445 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003828 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004452 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003828 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004452 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.003247 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.010755 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.003325 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.010755 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003325 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.003599 | | 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | -0.003599 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.008730 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005669 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.004552 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004529 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004092 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003523 | | 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003332 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.004223 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005405 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.008730 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.005186 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.004094 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.009545 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003365 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004887 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.004534 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.009821 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003682 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.011138 | | 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | -0.003519 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | -0.007828 | | 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.004094 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005391 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.011138 | | 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | 0.003519 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | -0.003247 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.010755 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003325 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.010755 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.003325 | | 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | -0.003599 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.003599 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005669 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.004552 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004529 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004092 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003523 | | 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | 0.003332 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.004223 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.008730 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005405 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.008730 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.011138 | | 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | 0.003519 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.005186 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007828 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.011138 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.004094 | | 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.004094 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.009545 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003365 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004887 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.004534 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.009821 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003682 | | 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.003519 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005391 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003926 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003926 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010250 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | -0.007959 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.003870 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | -0.004431 | | 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | -0.003468 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | 0.003384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.199365 Printed all double excitations greater than 0.003184 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 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= 0.846675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4000847609 10.8868601463 2 0.7908153980 21.5191816339 3 0.8426788581 22.9304581732 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.979704426734969 @@ 6 2 -108.588973789675535 @@ 6 3 -108.537110329574247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7529 % Double Excitation Contribution : 7.2471 % ||T1||/||T2|| : 3.5775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.944792 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.158527 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.101691 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.057872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.192617 Printed all double excitations greater than 0.053841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6417 % Double Excitation Contribution : 6.3583 % ||T1||/||T2|| : 3.8376 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 | 25 | | 0.960066 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.055457 | | 1 1 5 2 | 6 6 1 1 | 64 27 | 2248 | -0.051093 | | 1 1 5 2 | 7 6 1 1 | 65 27 | 2249 | -0.051204 | | 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.061571 | | 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.055783 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.077777 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.059332 | | 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.067740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.193537 Printed all double excitations greater than 0.050432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4471 % Double Excitation Contribution : 11.5529 % ||T1||/||T2|| : 2.7669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.922370 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.095262 | | 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.119129 | | 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.129664 | | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.082161 | | 5 4 3 1 | 14 3 1 3 | 41 9 | 9388 | 0.081478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.188093 Printed all double excitations greater than 0.067979 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= 0.842679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.400089 10.886963 2 0.790828 21.519532 3 0.842688 22.930698 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.537101510419234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7536 % Double Excitation Contribution : 7.2464 % ||T1||/||T2|| : 3.5777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.944795 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.158519 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.101688 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.057868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.192617 Printed all double excitations greater than 0.053838 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6417 % Double Excitation Contribution : 6.3583 % ||T1||/||T2|| : 3.8376 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 | 25 | | 0.960066 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.055457 | | 1 1 5 2 | 6 6 1 1 | 64 27 | 2248 | -0.051093 | | 1 1 5 2 | 7 6 1 1 | 65 27 | 2249 | -0.051204 | | 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.061571 | | 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.055783 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.077777 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.059331 | | 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.067740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.193537 Printed all double excitations greater than 0.050431 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4515 % Double Excitation Contribution : 11.5485 % ||T1||/||T2|| : 2.7675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.922397 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.095235 | | 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.119103 | | 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.129634 | | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.082139 | | 5 4 3 1 | 14 3 1 3 | 41 9 | 9388 | 0.081465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.188097 Printed all double excitations greater than 0.067966 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= 0.790828 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.400156 10.888795 2 0.791032 21.525082 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= 0.791032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.400156 10.888791 2 0.791032 21.525064 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.588757599941957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7857 % Double Excitation Contribution : 7.2143 % ||T1||/||T2|| : 3.5863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.944967 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.158074 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.101354 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.057718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.192651 Printed all double excitations greater than 0.053719 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6702 % Double Excitation Contribution : 6.3298 % ||T1||/||T2|| : 3.8469 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 | 25 | | 0.960209 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.055171 | | 1 1 5 2 | 6 6 1 1 | 64 27 | 2248 | -0.050964 | | 1 1 5 2 | 7 6 1 1 | 65 27 | 2249 | -0.051093 | | 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.061415 | | 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.055620 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.077620 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.059019 | | 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.067570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.193567 Printed all double excitations greater than 0.050318 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.400156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.400656 10.902396 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.400656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.400655 10.902385 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.979133904592132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9819 % Double Excitation Contribution : 7.0181 % ||T1||/||T2|| : 3.6399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.946010 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.155338 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.099398 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.056701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.192854 Printed all double excitations greater than 0.052983 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 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= 0.832872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3482696661 9.4768996924 2 0.7775115238 21.1571648010 3 0.8277336860 22.5237793532 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.031519521586475 @@ 6 2 -108.602277663896587 @@ 6 3 -108.552055501670949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4883 % Double Excitation Contribution (+/-): 0.2875 % / 1.2241 % ||T1||/||T2|| : 8.0717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.969193 | | 6 1 | 2 3 | 18 | | 0.202284 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.031943 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.057068 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.031536 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.025605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198483 Printed all double excitations greater than 0.024590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2024 % Double Excitation Contribution (+/-): 0.3305 % / 1.4671 % ||T1||/||T2|| : 7.3912 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 | 25 | | 0.958867 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.027109 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.027020 | | 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.030740 | | 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.027634 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.031629 | | 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.034687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.198194 Printed all double excitations greater than 0.026815 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6002 % Double Excitation Contribution (+/-): 0.3583 % / 4.0415 % ||T1||/||T2|| : 4.6614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.918826 | | 6 1 | 2 3 | 18 | | -0.266128 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.086645 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.054824 | | 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | 0.042559 | | 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.059869 | | 6 1 1 1 | 8 12 2 2 | 16 25 | (-) 5788 | 0.059641 | | 5 4 3 1 | 14 3 1 3 | 41 9 | (-) 9388 | 0.047066 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.063322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.195551 Printed all double excitations greater than 0.041951 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= 0.827734 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348268 9.476864 2 0.777519 21.157362 3 0.827726 22.523559 Converged root to diff. 0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.552063611484940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4883 % Double Excitation Contribution (+/-): 0.2875 % / 1.2241 % ||T1||/||T2|| : 8.0716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.969193 | | 6 1 | 2 3 | 18 | | 0.202281 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.031944 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.057068 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.031536 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.025605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198483 Printed all double excitations greater than 0.024590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2024 % Double Excitation Contribution (+/-): 0.3305 % / 1.4671 % ||T1||/||T2|| : 7.3913 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 | 25 | | 0.958857 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.027109 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.027016 | | 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.030739 | | 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.027634 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.031628 | | 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.034687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.198194 Printed all double excitations greater than 0.026815 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6002 % Double Excitation Contribution (+/-): 0.3583 % / 4.0415 % ||T1||/||T2|| : 4.6614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.918818 | | 6 1 | 2 3 | 18 | | -0.266128 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.086645 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.054823 | | 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | 0.042559 | | 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.059868 | | 6 1 1 1 | 8 12 2 2 | 16 25 | (-) 5788 | 0.059641 | | 5 4 3 1 | 14 3 1 3 | 41 9 | (-) 9388 | 0.047065 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.063323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.195551 Printed all double excitations greater than 0.041951 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= 0.777519 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348351 9.479110 2 0.777707 21.162472 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= 0.777707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348351 9.479111 2 0.777706 21.162465 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.602082874227392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4938 % Double Excitation Contribution (+/-): 0.2865 % / 1.2197 % ||T1||/||T2|| : 8.0864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.969226 | | 6 1 | 2 3 | 18 | | 0.202265 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.031872 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.056916 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.031434 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.025538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198488 Printed all double excitations greater than 0.024546 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2130 % Double Excitation Contribution (+/-): 0.3290 % / 1.4580 % ||T1||/||T2|| : 7.4134 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 | 25 | | 0.958827 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.026976 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.026757 | | 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.030650 | | 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.027553 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.031453 | | 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.034599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.198205 Printed all double excitations greater than 0.026736 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.348351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348962 9.495751 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.348962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348962 9.495751 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 -109.030826733544856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5310 % Double Excitation Contribution (+/-): 0.2801 % / 1.1889 % ||T1||/||T2|| : 8.1899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.969455 | | 6 1 | 2 3 | 18 | | 0.202116 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.031400 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.055837 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.030806 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.024993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198526 Printed all double excitations greater than 0.024240 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 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= 0.846675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4000847609 10.8868601463 2 0.7908153980 21.5191816339 3 0.8426788581 22.9304581732 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.979704426734969 @@ 7 2 -108.588973789675535 @@ 7 3 -108.537110329574219 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7529 % Double Excitation Contribution : 7.2471 % ||T1||/||T2|| : 3.5775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.944792 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.101691 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.158527 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.057872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.192617 Printed all double excitations greater than 0.053841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6417 % Double Excitation Contribution : 6.3583 % ||T1||/||T2|| : 3.8376 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 | 28 | | 0.960066 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.055457 | | 1 1 5 3 | 13 8 1 1 | 71 32 | 2675 | -0.051093 | | 1 1 5 3 | 1 8 2 1 | 72 32 | 2676 | -0.051204 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.059332 | | 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.067740 | | 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.055783 | | 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.061571 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.077777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.193537 Printed all double excitations greater than 0.050432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4471 % Double Excitation Contribution : 11.5529 % ||T1||/||T2|| : 2.7669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.922370 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.095262 | | 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.129664 | | 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.119129 | | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.082161 | | 5 4 2 1 | 10 3 1 3 | 34 9 | 4926 | 0.081478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.188093 Printed all double excitations greater than 0.067979 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= 0.842679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.400089 10.886963 2 0.790828 21.519532 3 0.842688 22.930698 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.537101510419220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7536 % Double Excitation Contribution : 7.2464 % ||T1||/||T2|| : 3.5777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.944795 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.101688 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.158519 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.057868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.192617 Printed all double excitations greater than 0.053838 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6417 % Double Excitation Contribution : 6.3583 % ||T1||/||T2|| : 3.8376 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 | 28 | | 0.960066 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.055457 | | 1 1 5 3 | 13 8 1 1 | 71 32 | 2675 | -0.051093 | | 1 1 5 3 | 1 8 2 1 | 72 32 | 2676 | -0.051204 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.059331 | | 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.067740 | | 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.055783 | | 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.061571 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.077777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.193537 Printed all double excitations greater than 0.050431 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4515 % Double Excitation Contribution : 11.5485 % ||T1||/||T2|| : 2.7675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.922397 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.095235 | | 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.129634 | | 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.119103 | | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.082139 | | 5 4 2 1 | 10 3 1 3 | 34 9 | 4926 | 0.081465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.188097 Printed all double excitations greater than 0.067966 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= 0.790828 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.400156 10.888795 2 0.791032 21.525082 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= 0.791032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.400156 10.888791 2 0.791032 21.525064 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.588757599941957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7857 % Double Excitation Contribution : 7.2143 % ||T1||/||T2|| : 3.5863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.944967 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.101354 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.158074 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.057718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.192651 Printed all double excitations greater than 0.053719 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6702 % Double Excitation Contribution : 6.3298 % ||T1||/||T2|| : 3.8469 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 | 28 | | 0.960209 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.055171 | | 1 1 5 3 | 13 8 1 1 | 71 32 | 2675 | -0.050964 | | 1 1 5 3 | 1 8 2 1 | 72 32 | 2676 | -0.051093 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.059019 | | 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.067570 | | 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.055620 | | 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.061415 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.077620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.193567 Printed all double excitations greater than 0.050318 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.400156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.400656 10.902396 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.400656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.400655 10.902385 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.979133904592132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9819 % Double Excitation Contribution : 7.0181 % ||T1||/||T2|| : 3.6399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.946010 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.099398 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.155338 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.056701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.192854 Printed all double excitations greater than 0.052983 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 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= 0.832872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3482696661 9.4768996924 2 0.7775115238 21.1571648010 3 0.8277336860 22.5237793532 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.031519521586475 @@ 7 2 -108.602277663896587 @@ 7 3 -108.552055501670935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4883 % Double Excitation Contribution (+/-): 0.2875 % / 1.2241 % ||T1||/||T2|| : 8.0717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.969193 | | 7 1 | 2 3 | 18 | | 0.202284 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.031536 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.057068 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.031943 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.025605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198483 Printed all double excitations greater than 0.024590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2024 % Double Excitation Contribution (+/-): 0.3305 % / 1.4671 % ||T1||/||T2|| : 7.3912 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 | 28 | | 0.958867 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.027109 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.027020 | | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.031629 | | 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.034687 | | 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.027634 | | 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.030740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.198194 Printed all double excitations greater than 0.026815 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6002 % Double Excitation Contribution (+/-): 0.3583 % / 4.0415 % ||T1||/||T2|| : 4.6614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.918826 | | 7 1 | 2 3 | 18 | | -0.266128 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.086645 | | 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.059869 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.054824 | | 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | 0.042559 | | 5 4 2 1 | 10 3 1 3 | 34 9 | (-) 4926 | 0.047066 | | 7 1 1 1 | 7 12 3 2 | 23 25 | (-) 7390 | 0.059641 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.063322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.195551 Printed all double excitations greater than 0.041951 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= 0.827734 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348268 9.476864 2 0.777519 21.157362 3 0.827726 22.523559 Converged root to diff. 0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.552063611484925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4883 % Double Excitation Contribution (+/-): 0.2875 % / 1.2241 % ||T1||/||T2|| : 8.0716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.969193 | | 7 1 | 2 3 | 18 | | 0.202281 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.031536 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.057068 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.031944 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.025605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198483 Printed all double excitations greater than 0.024590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2024 % Double Excitation Contribution (+/-): 0.3305 % / 1.4671 % ||T1||/||T2|| : 7.3913 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 | 28 | | 0.958857 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.027109 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.027016 | | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.031628 | | 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.034687 | | 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.027634 | | 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.030739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.198194 Printed all double excitations greater than 0.026815 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6002 % Double Excitation Contribution (+/-): 0.3583 % / 4.0415 % ||T1||/||T2|| : 4.6614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.918818 | | 7 1 | 2 3 | 18 | | -0.266128 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.086645 | | 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.059868 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.054823 | | 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | 0.042559 | | 5 4 2 1 | 10 3 1 3 | 34 9 | (-) 4926 | 0.047065 | | 7 1 1 1 | 7 12 3 2 | 23 25 | (-) 7390 | 0.059641 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.063323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.195551 Printed all double excitations greater than 0.041951 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= 0.777519 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348351 9.479110 2 0.777707 21.162472 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= 0.777707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348351 9.479111 2 0.777706 21.162465 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.602082874227392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4938 % Double Excitation Contribution (+/-): 0.2865 % / 1.2197 % ||T1||/||T2|| : 8.0864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.969226 | | 7 1 | 2 3 | 18 | | 0.202265 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.031434 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.056916 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.031872 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.025538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198488 Printed all double excitations greater than 0.024546 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2130 % Double Excitation Contribution (+/-): 0.3290 % / 1.4580 % ||T1||/||T2|| : 7.4134 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 | 28 | | 0.958827 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.026976 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.026757 | | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.031453 | | 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.034599 | | 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.027553 | | 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.030650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.198205 Printed all double excitations greater than 0.026736 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.348351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348962 9.495751 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.348962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348962 9.495751 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 -109.030826733544856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5310 % Double Excitation Contribution (+/-): 0.2801 % / 1.1889 % ||T1||/||T2|| : 8.1899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.969455 | | 7 1 | 2 3 | 18 | | 0.202116 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.030806 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.055837 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.031400 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.024993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198526 Printed all double excitations greater than 0.024240 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10808 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.009349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4415697671 12.0157245871 2 0.4544826169 12.3671011040 3 0.9974223045 27.1412415480 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.938219420604156 @@ 8 2 -108.925306570811230 @@ 8 3 -108.382366883145025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4220 % Double Excitation Contribution : 2.5780 % ||T1||/||T2|| : 6.1473 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 | 18 | | -0.683388 | | 7 2 | 1 1 | 10 | | 0.683387 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | 0.008194 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | -0.009806 | | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | 0.009341 | | 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | -0.008194 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012362 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.010961 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.014792 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.014005 | | 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009703 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.007342 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.021800 | | 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009703 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014158 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | 0.012857 | | 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | -0.007264 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012362 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.010961 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.007342 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.021800 | | 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009703 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.014792 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.014005 | | 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009703 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014158 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | 0.009806 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | -0.009341 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | -0.012857 | | 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | 0.007264 | | 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.007880 | | 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.007880 | | 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | -0.006702 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.021586 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.006533 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.021586 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | 0.006533 | | 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | -0.006658 | | 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.006658 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.010576 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | -0.009691 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009598 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008347 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007312 | | 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.007024 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.008103 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.017532 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.017532 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.006556 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.006556 | | 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | -0.012666 | | 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.012666 | | 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.008242 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.022559 | | 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | -0.006993 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.008242 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011365 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.022559 | | 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | 0.006993 | | 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | 0.006702 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.021586 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | 0.006533 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.021586 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.006533 | | 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.006658 | | 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | 0.006658 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.017532 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.010576 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | 0.009691 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009598 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008347 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007312 | | 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.007024 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.008103 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.017532 | | 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.012666 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.006556 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.006556 | | 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | 0.012666 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.022559 | | 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.008242 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.022559 | | 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | -0.006993 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.008242 | | 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | -0.006993 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011365 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.012362 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.007196 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.010510 | | 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009703 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.009400 | | 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | -0.006715 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.013585 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | 0.010961 | | 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | 0.007861 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | 0.014054 | | 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | 0.006574 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.011497 | | 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.007338 | | 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.006869 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.014646 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.008408 | | 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | 0.010699 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014158 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | 0.017106 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.018305 | | 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009703 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.013179 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.013585 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | 0.010961 | | 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | -0.007861 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.007196 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.010510 | | 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009703 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.012362 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.014646 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.018305 | | 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009703 | | 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | 0.006715 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.011497 | | 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.007338 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | -0.017106 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | -0.014054 | | 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.006869 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.008408 | | 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | -0.010699 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014158 | | 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | -0.006574 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.013179 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.009400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197405 Printed all double excitations greater than 0.006422 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9355 % Double Excitation Contribution : 4.0645 % ||T1||/||T2|| : 4.8583 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 | 18 | | 0.680764 | | 7 2 | 1 1 | 10 | | 0.680764 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.075678 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.040413 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.075678 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.040413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.195893 Printed all double excitations greater than 0.040321 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0905 % Double Excitation Contribution : 12.9095 % ||T1||/||T2|| : 2.5974 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 | 19 | | 0.647895 | | 7 2 | 2 1 | 11 | | 0.648094 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.086430 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.086449 | | 2 3 5 1 | 7 2 1 3 | 48 16 | 3309 | 0.082266 | | 3 2 5 1 | 4 2 1 3 | 45 16 | 6221 | 0.082287 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.096112 | | 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.082704 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.080557 | | 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | 0.082675 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.096091 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.080536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.186645 Printed all double excitations greater than 0.071860 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= 0.997422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441621 12.017111 2 0.454552 12.368984 3 0.997491 27.143110 Converged root to diff. -0.000069 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.382298214379603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4220 % Double Excitation Contribution : 2.5780 % ||T1||/||T2|| : 6.1473 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 | 18 | | -0.683388 | | 7 2 | 1 1 | 10 | | 0.683387 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | 0.008194 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | -0.009806 | | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | 0.009341 | | 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | -0.008194 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012362 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.010961 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.014792 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.014005 | | 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009703 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.007342 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.021800 | | 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009703 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014158 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | 0.012857 | | 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | -0.007264 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012362 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.010961 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.007342 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.021800 | | 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009703 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.014792 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.014005 | | 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009703 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014158 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | 0.009806 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | -0.009341 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | -0.012857 | | 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | 0.007264 | | 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.007880 | | 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.007880 | | 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | -0.006702 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.021586 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.006533 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.021586 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | 0.006533 | | 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | -0.006658 | | 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.006658 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.010576 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | -0.009691 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009598 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008347 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007312 | | 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.007024 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.008103 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.017532 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.017532 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.006556 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.006556 | | 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | -0.012666 | | 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.012666 | | 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.008242 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.022559 | | 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | -0.006993 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.008242 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011365 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.022559 | | 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | 0.006993 | | 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | 0.006702 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.021586 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | 0.006533 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.021586 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.006533 | | 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.006658 | | 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | 0.006658 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.017532 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.010576 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | 0.009691 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009598 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008347 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007312 | | 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.007024 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.008103 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.017532 | | 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.012666 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.006556 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.006556 | | 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | 0.012666 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.022559 | | 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.008242 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.022559 | | 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | -0.006993 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.008242 | | 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | -0.006993 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011365 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.012362 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.007196 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.010510 | | 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009703 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.009400 | | 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | -0.006715 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.013585 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | 0.010961 | | 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | 0.007861 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | 0.014054 | | 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | 0.006574 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.011497 | | 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.007338 | | 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.006869 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.014646 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.008408 | | 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | 0.010699 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014158 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | 0.017106 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.018305 | | 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009703 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.013179 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.013585 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | 0.010961 | | 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | -0.007861 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.007196 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.010510 | | 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009703 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.012362 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.014646 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.018305 | | 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009703 | | 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | 0.006715 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.011497 | | 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.007338 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | -0.017106 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | -0.014054 | | 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.006869 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.008408 | | 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | -0.010699 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014158 | | 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | -0.006574 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.013179 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.009400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197405 Printed all double excitations greater than 0.006422 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9387 % Double Excitation Contribution : 4.0613 % ||T1||/||T2|| : 4.8603 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 | 18 | | 0.680773 | | 7 2 | 1 1 | 10 | | 0.680773 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.075600 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.040397 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.075600 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.040397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.195897 Printed all double excitations greater than 0.040305 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1145 % Double Excitation Contribution : 12.8855 % ||T1||/||T2|| : 2.6001 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 | 19 | | 0.647985 | | 7 2 | 2 1 | 11 | | 0.648177 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.086374 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.086393 | | 2 3 5 1 | 7 2 1 3 | 48 16 | 3309 | 0.082125 | | 3 2 5 1 | 4 2 1 3 | 45 16 | 6221 | 0.082146 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.096021 | | 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.082549 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.080491 | | 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | 0.082524 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.095999 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.080470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.186670 Printed all double excitations greater than 0.071793 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= 0.454552 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.443683 12.073222 2 0.457072 12.437556 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= 0.457072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.443675 12.073021 2 0.457063 12.437310 Converged root to diff. 0.000009 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.922726450232048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4454 % Double Excitation Contribution : 2.5546 % ||T1||/||T2|| : 6.1762 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 | 18 | | -0.683377 | | 7 2 | 1 1 | 10 | | 0.683377 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | 0.008184 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | -0.009772 | | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | 0.009357 | | 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | -0.008184 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012298 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.010863 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.014811 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.014112 | | 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009695 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.007383 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.021820 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.006395 | | 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009695 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014084 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | 0.012813 | | 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | -0.007309 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012298 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.010863 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.007383 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.021820 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.006395 | | 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009695 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.014811 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.014112 | | 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009695 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014084 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | 0.009772 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | -0.009357 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | -0.012813 | | 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | 0.007309 | | 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.007899 | | 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.007899 | | 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | -0.006706 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.021477 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.006525 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.021477 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | 0.006525 | | 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | -0.006652 | | 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.006652 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.010455 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | -0.009596 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009547 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008318 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007292 | | 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.007021 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.008074 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.017391 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.017391 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.006512 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.006512 | | 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | -0.012635 | | 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.012635 | | 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.008231 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.022450 | | 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | -0.006973 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.008231 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011324 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.022450 | | 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | 0.006973 | | 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | 0.006706 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.021477 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | 0.006525 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.021477 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.006525 | | 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.006652 | | 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | 0.006652 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.017391 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.010455 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | 0.009596 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009547 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008318 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007292 | | 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.007021 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.008074 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.017391 | | 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.012635 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.006512 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.006512 | | 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | 0.012635 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.022450 | | 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.008231 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.022450 | | 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | -0.006973 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.008231 | | 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | -0.006973 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011324 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.012298 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.006717 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.010681 | | 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009695 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.009269 | | 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | -0.006701 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.013187 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | 0.010863 | | 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | 0.007811 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | 0.013873 | | 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | 0.006559 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.011370 | | 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.007286 | | 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.006861 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.014145 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.008166 | | 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | 0.010554 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014084 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | 0.016914 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.018389 | | 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009695 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.012978 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.013187 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | 0.010863 | | 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | -0.007811 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.006717 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.010681 | | 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009695 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.012298 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.014145 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.018389 | | 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009695 | | 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | 0.006701 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.011370 | | 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.007286 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | -0.016914 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | -0.013873 | | 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.006861 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.008166 | | 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | -0.010554 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014084 | | 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | -0.006559 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.012978 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.009269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197429 Printed all double excitations greater than 0.006393 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0660 % Double Excitation Contribution : 3.9340 % ||T1||/||T2|| : 4.9416 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 | 18 | | 0.681140 | | 7 2 | 1 1 | 10 | | 0.681140 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.072364 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.039920 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.072364 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.039920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.196027 Printed all double excitations greater than 0.039668 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.443675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.443715 12.074088 Converged root to diff. -0.000039 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.936074606703073 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4454 % Double Excitation Contribution : 2.5546 % ||T1||/||T2|| : 6.1762 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 | 18 | | -0.683377 | | 7 2 | 1 1 | 10 | | 0.683377 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | 0.008184 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | -0.009772 | | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | 0.009357 | | 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | -0.008184 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012298 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.010863 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.014811 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.014112 | | 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009695 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.007383 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.021820 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.006395 | | 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009695 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014084 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | 0.012813 | | 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | -0.007309 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012298 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.010863 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.007383 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.021820 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.006395 | | 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009695 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.014811 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.014112 | | 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009695 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014084 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | 0.009772 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | -0.009357 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | -0.012813 | | 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | 0.007309 | | 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.007899 | | 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.007899 | | 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | -0.006706 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.021477 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.006525 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.021477 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | 0.006525 | | 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | -0.006652 | | 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.006652 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.010455 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | -0.009596 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009547 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008318 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007292 | | 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.007021 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.008074 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.017391 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.017391 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.006512 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.006512 | | 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | -0.012635 | | 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.012635 | | 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.008231 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.022450 | | 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | -0.006973 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.008231 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011324 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.022450 | | 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | 0.006973 | | 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | 0.006706 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.021477 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | 0.006525 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.021477 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.006525 | | 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.006652 | | 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | 0.006652 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.017391 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.010455 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | 0.009596 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009547 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008318 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007292 | | 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.007021 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.008074 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.017391 | | 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.012635 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.006512 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.006512 | | 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | 0.012635 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.022450 | | 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.008231 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.022450 | | 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | -0.006973 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.008231 | | 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | -0.006973 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011324 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.012298 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.006717 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.010681 | | 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009695 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.009269 | | 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | -0.006701 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.013187 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | 0.010863 | | 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | 0.007811 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | 0.013873 | | 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | 0.006559 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.011370 | | 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.007286 | | 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.006861 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.014145 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.008166 | | 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | 0.010554 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014084 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | 0.016914 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.018389 | | 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009695 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.012978 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.013187 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | 0.010863 | | 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | -0.007811 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.006717 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.010681 | | 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009695 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.012298 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.014145 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.018389 | | 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009695 | | 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | 0.006701 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.011370 | | 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.007286 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | -0.016914 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | -0.013873 | | 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.006861 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.008166 | | 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | -0.010554 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014084 | | 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | -0.006559 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.012978 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.009269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197429 Printed all double excitations greater than 0.006393 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21585 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= 0.936158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4050304515 11.0214392320 2 0.4344254668 11.8213182883 3 0.8321223596 22.6432012373 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.974758736186544 @@ 8 2 -108.945363720845180 @@ 8 3 -108.547666828047142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3238 % Double Excitation Contribution (+/-): 0.1183 % / 0.5580 % ||T1||/||T2|| : 12.1193 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 | 18 | | 0.685510 | | 7 2 | 1 1 | 10 | | 0.685510 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | 0.004223 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | 0.006242 | | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | -0.004312 | | 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | 0.004223 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003872 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.004382 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006528 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.007984 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.008658 | | 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | -0.003486 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003872 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.007269 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.007984 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004535 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.008658 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.003481 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.004382 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006528 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | 0.006242 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | -0.004312 | | 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | -0.003486 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.004094 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.004094 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | -0.003366 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.011034 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003385 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.005195 | | 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | -0.003628 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005478 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | -0.004748 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004726 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004224 | | 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003575 | | 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | 0.003457 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004167 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.008716 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.005514 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | 0.003326 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.010247 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | -0.003554 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.005066 | | 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | -0.005115 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004001 | | 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.006394 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | -0.004655 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | 0.010183 | | 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003740 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004263 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | -0.003729 | | 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.004069 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005338 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.011020 | | 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | 0.003451 | | 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | -0.003366 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.005195 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.011034 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003386 | | 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | -0.003628 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.008716 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005478 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | -0.004748 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004726 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004224 | | 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003575 | | 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | 0.003457 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004167 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.005514 | | 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | -0.005115 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.006394 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | -0.003326 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | 0.003729 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004001 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004263 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.011020 | | 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | 0.003451 | | 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.004069 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.010247 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | -0.003554 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.005066 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | -0.004655 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | 0.010183 | | 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003740 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005338 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.004745 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.006356 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.003362 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004970 | | 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004973 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004077 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.004702 | | 8 1 1 1 | 1 2 2 3 | 4 28 | (-) 9107 | 0.003331 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.003764 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.006074 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | -0.003583 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.005448 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.003834 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | -0.004102 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.005751 | | 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.003798 | | 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.003467 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.009634 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.003544 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | -0.005268 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007102 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | -0.008313 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006416 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.003969 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.006620 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.003764 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.006074 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | 0.003583 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | 0.005448 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.003834 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.007269 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.003362 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004535 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004970 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.003481 | | 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004973 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | 0.004745 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.006356 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.009634 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006416 | | 8 3 1 3 | 1 3 1 1 | 1 49 | (-) 9755 | 0.003331 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.005751 | | 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.003798 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | -0.008313 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | -0.004102 | | 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.003467 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.003544 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.005268 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007102 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.003969 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.006620 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004077 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.004702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 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 : 11.8213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7992 % Double Excitation Contribution (+/-): 0.1468 % / 1.0541 % ||T1||/||T2|| : 9.0706 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 | 18 | | 0.687787 | | 7 2 | 1 1 | 10 | | -0.687787 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.038737 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.038737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198796 Printed all double excitations greater than 0.021917 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8033 % Double Excitation Contribution (+/-): 0.7181 % / 96.4786 % ||T1||/||T2|| : 0.1698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 29 | | -0.112513 | | 8 1 | 1 3 | 7 | | 0.118457 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.666551 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.666551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.033486 Printed all double excitations greater than 0.197177 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= 0.832122 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405373 11.030751 2 0.434952 11.835643 3 0.834945 22.720012 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= 0.834945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405365 11.030547 2 0.434942 11.835365 3 0.834874 22.718081 Converged root to diff. 0.000071 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.544915063733455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3257 % Double Excitation Contribution (+/-): 0.1178 % / 0.5565 % ||T1||/||T2|| : 12.1366 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 | 18 | | 0.685494 | | 7 2 | 1 1 | 10 | | 0.685494 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | 0.004221 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | 0.006232 | | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | -0.004313 | | 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | 0.004221 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003868 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.004382 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006537 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.007969 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.008658 | | 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | -0.003490 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003868 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.007222 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.007969 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004521 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.008658 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.003472 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.004382 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006537 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | 0.006232 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | -0.004313 | | 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | -0.003490 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.004096 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.004096 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | -0.003366 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.011019 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003384 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.005190 | | 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | -0.003626 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005465 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | -0.004738 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004722 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004222 | | 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003572 | | 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | 0.003457 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004164 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.008696 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.005498 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | 0.003321 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.010210 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | -0.003546 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.005054 | | 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | -0.005115 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003999 | | 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.006391 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | -0.004637 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | 0.010161 | | 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003733 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004256 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | -0.003726 | | 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.004068 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005334 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.011004 | | 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | 0.003447 | | 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | -0.003366 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.005190 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.011019 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003384 | | 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | -0.003626 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.008696 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005465 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | -0.004738 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004722 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004222 | | 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003572 | | 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | 0.003457 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004164 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.005498 | | 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | -0.005115 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.006391 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | -0.003321 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | 0.003726 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003999 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004256 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.011004 | | 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | 0.003447 | | 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.004068 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.010210 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | -0.003546 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.005054 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | -0.004637 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | 0.010161 | | 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003733 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005334 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.004739 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.006347 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.003325 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004980 | | 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004972 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004065 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.004688 | | 8 1 1 1 | 1 2 2 3 | 4 28 | (-) 9107 | 0.003330 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.003731 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.006044 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | -0.003575 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.005435 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.003831 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | -0.004089 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.005736 | | 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.003794 | | 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.003466 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.009582 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.003530 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | -0.005256 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007092 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | -0.008291 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006423 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.003956 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.006604 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.003731 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.006044 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | 0.003575 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | 0.005435 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.003831 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.007222 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.003325 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004521 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004980 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.003472 | | 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004972 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | 0.004739 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.006347 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.009582 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006423 | | 8 3 1 3 | 1 3 1 1 | 1 49 | (-) 9755 | 0.003330 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.005736 | | 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.003794 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | -0.008291 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | -0.004089 | | 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.003466 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.003530 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.005256 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007092 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.003956 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.006604 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004065 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.004688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.199325 Printed all double excitations greater than 0.003285 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8082 % Double Excitation Contribution (+/-): 0.1462 % / 1.0456 % ||T1||/||T2|| : 9.1052 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 | 18 | | 0.687799 | | 7 2 | 1 1 | 10 | | -0.687799 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.038352 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.038352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198805 Printed all double excitations greater than 0.021834 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8448 % Double Excitation Contribution (+/-): 0.7141 % / 96.4411 % ||T1||/||T2|| : 0.1711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 29 | | -0.113694 | | 8 1 | 1 3 | 7 | | 0.119045 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.666349 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.666349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.033733 Printed all double excitations greater than 0.197135 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= 0.434942 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406482 11.060924 2 0.436635 11.881452 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= 0.436635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406478 11.060831 2 0.436631 11.881328 Converged root to diff. 0.000005 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.943158421927691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3320 % Double Excitation Contribution (+/-): 0.1163 % / 0.5516 % ||T1||/||T2|| : 12.1946 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 | 18 | | 0.685436 | | 7 2 | 1 1 | 10 | | 0.685436 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | 0.004215 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | 0.006201 | | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | -0.004312 | | 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | 0.004215 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003853 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.004387 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006556 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.007928 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.008651 | | 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | -0.003500 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003853 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.007079 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.007928 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004478 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.008651 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.003442 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.004387 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006556 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | 0.006201 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | -0.004312 | | 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | -0.003500 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.004099 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.004099 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | -0.003366 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010971 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003380 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.005169 | | 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | -0.003620 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005423 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | -0.004707 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004710 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004211 | | 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003562 | | 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | 0.003455 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004155 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.008640 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.005440 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | 0.003304 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.010094 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | -0.003513 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.005017 | | 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | -0.005112 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003991 | | 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.006376 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | -0.004584 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | 0.010096 | | 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003712 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004236 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | -0.003715 | | 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.004062 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005318 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.010954 | | 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | 0.003437 | | 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | -0.003366 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.005169 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010971 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003380 | | 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | -0.003620 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.008640 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005423 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | -0.004707 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004710 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004211 | | 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003562 | | 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | 0.003455 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004155 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.005440 | | 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | -0.005112 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.006376 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | -0.003304 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | 0.003715 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003991 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004236 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.010954 | | 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | 0.003437 | | 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.004062 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.010094 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | -0.003513 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.005017 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | -0.004584 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | 0.010096 | | 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003712 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005318 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.004721 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.006320 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005005 | | 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004971 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004026 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.004644 | | 8 1 1 1 | 1 2 2 3 | 4 28 | (-) 9107 | 0.003324 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.003631 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.005933 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | -0.003557 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.005397 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.003816 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | -0.004045 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.005690 | | 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.003779 | | 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.003463 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.009414 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.003474 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | -0.005218 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007062 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | -0.008219 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006441 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.003902 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.006539 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.003631 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.005933 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | 0.003557 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | 0.005397 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.003816 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.007079 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004478 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005005 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.003442 | | 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004971 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | 0.004721 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.006320 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.009414 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006441 | | 8 3 1 3 | 1 3 1 1 | 1 49 | (-) 9755 | 0.003324 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.005690 | | 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.003779 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | -0.008219 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | -0.004045 | | 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.003463 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.003474 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.005218 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007062 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.003902 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.006539 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004026 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.004644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.199331 Printed all double excitations greater than 0.003269 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8369 % Double Excitation Contribution (+/-): 0.1444 % / 1.0187 % ||T1||/||T2|| : 9.2183 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 | 18 | | 0.687836 | | 7 2 | 1 1 | 10 | | -0.687836 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.037139 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.037139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198833 Printed all double excitations greater than 0.021570 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.406478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406539 11.062482 Converged root to diff. -0.000061 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.973250456531346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3320 % Double Excitation Contribution (+/-): 0.1163 % / 0.5516 % ||T1||/||T2|| : 12.1946 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 | 18 | | 0.685436 | | 7 2 | 1 1 | 10 | | 0.685436 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | 0.004215 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | 0.006201 | | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | -0.004312 | | 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | 0.004215 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003853 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.004387 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006556 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.007928 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.008651 | | 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | -0.003500 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003853 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.007079 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.007928 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004478 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.008651 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.003442 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.004387 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006556 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | 0.006201 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | -0.004312 | | 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | -0.003500 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.004099 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.004099 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | -0.003366 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010971 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003380 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.005169 | | 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | -0.003620 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005423 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | -0.004707 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004710 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004211 | | 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003562 | | 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | 0.003455 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004155 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.008640 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.005440 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | 0.003304 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.010094 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | -0.003513 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.005017 | | 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | -0.005112 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003991 | | 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.006376 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | -0.004584 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | 0.010096 | | 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003712 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004236 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | -0.003715 | | 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.004062 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005318 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.010954 | | 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | 0.003437 | | 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | -0.003366 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.005169 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010971 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003380 | | 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | -0.003620 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.008640 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005423 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | -0.004707 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004710 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004211 | | 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003562 | | 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | 0.003455 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004155 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.005440 | | 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | -0.005112 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.006376 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | -0.003304 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | 0.003715 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003991 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004236 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.010954 | | 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | 0.003437 | | 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.004062 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.010094 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | -0.003513 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.005017 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | -0.004584 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | 0.010096 | | 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003712 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005318 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.004721 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.006320 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005005 | | 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004971 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004026 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.004644 | | 8 1 1 1 | 1 2 2 3 | 4 28 | (-) 9107 | 0.003324 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.003631 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.005933 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | -0.003557 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.005397 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.003816 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | -0.004045 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.005690 | | 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.003779 | | 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.003463 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.009414 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.003474 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | -0.005218 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007062 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | -0.008219 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006441 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.003902 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.006539 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.003631 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.005933 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | 0.003557 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | 0.005397 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.003816 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.007079 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004478 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005005 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.003442 | | 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004971 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | 0.004721 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.006320 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.009414 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006441 | | 8 3 1 3 | 1 3 1 1 | 1 49 | (-) 9755 | 0.003324 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.005690 | | 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.003779 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | -0.008219 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | -0.004045 | | 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.003463 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.003474 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.005218 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007062 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.003902 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.006539 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004026 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.004644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.199331 Printed all double excitations greater than 0.003269 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.9719314534 Total MP2 energy: -109.3585533611 Total CC2 energy: -109.3631315777 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6881126 | 18.72450 | 151023.264 | 95.06 | | ^1Ag | 2 | 0.7883230 | 21.45136 | 173016.890 | 96.77 | | ^1Ag | 3 | 0.8157453 | 22.19756 | 179035.406 | 92.63 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6370507 | 17.33503 | 139816.470 | 98.66 | | ^3Ag | 2 | 0.7416401 | 20.18105 | 162771.177 | 99.01 | | ^3Ag | 3 | 0.7988355 | 21.73742 | 175324.119 | 98.79 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5448706 | 14.82668 | 119585.278 | 94.11 | | ^1B3u | 2 | 0.7503583 | 20.41829 | 164684.602 | 96.61 | | ^1B3u | 3 | 0.7572644 | 20.60621 | 166200.328 | 95.93 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4465385 | 12.15093 | 98003.879 | 98.74 | | ^3B3u | 2 | 0.7185231 | 19.55201 | 157697.600 | 98.96 | | ^3B3u | 3 | 0.7555192 | 20.55872 | 165817.306 | 98.66 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5448706 | 14.82668 | 119585.278 | 94.11 | | ^1B2u | 2 | 0.7503583 | 20.41829 | 164684.602 | 96.61 | | ^1B2u | 3 | 0.7572644 | 20.60621 | 166200.328 | 95.93 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4465385 | 12.15093 | 98003.879 | 98.74 | | ^3B2u | 2 | 0.7185231 | 19.55201 | 157697.600 | 98.96 | | ^3B2u | 3 | 0.7555192 | 20.55872 | 165817.306 | 98.66 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8330993 | 22.66979 | 182844.162 | 97.11 | | ^1B1g | 2 | 0.8373822 | 22.78633 | 183784.157 | 97.30 | | ^1B1g | 3 | 1.2102502 | 32.93258 | 265619.218 | 95.29 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8195052 | 22.29987 | 179860.595 | 99.23 | | ^3B1g | 2 | 0.8382560 | 22.81010 | 183975.914 | 99.13 | | ^3B1g | 3 | 1.2002558 | 32.66062 | 263425.702 | 98.69 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4731775 | 12.87581 | 103850.455 | 97.88 | | ^1B1u | 2 | 0.6430261 | 17.49763 | 141127.922 | 97.16 | | ^1B1u | 3 | 0.7081865 | 19.27073 | 155428.970 | 94.81 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3765558 | 10.24661 | 82644.449 | 99.53 | | ^3B1u | 2 | 0.4177259 | 11.36690 | 91680.231 | 99.50 | | ^3B1u | 3 | 0.6715425 | 18.27360 | 147386.541 | 98.82 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4041347 | 10.99707 | 88697.322 | 95.70 | | ^1B2g | 2 | 0.8087792 | 22.00800 | 177506.526 | 96.54 | | ^1B2g | 3 | 0.8475068 | 23.06183 | 186006.233 | 94.67 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3529883 | 9.60530 | 77471.973 | 98.94 | | ^3B2g | 2 | 0.7926378 | 21.56877 | 173963.890 | 98.94 | | ^3B2g | 3 | 0.8396977 | 22.84934 | 184292.346 | 98.43 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4041347 | 10.99707 | 88697.322 | 95.70 | | ^1B3g | 2 | 0.8087792 | 22.00800 | 177506.526 | 96.54 | | ^1B3g | 3 | 0.8475068 | 23.06183 | 186006.233 | 94.67 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3529883 | 9.60530 | 77471.973 | 98.94 | | ^3B3g | 2 | 0.7926378 | 21.56877 | 173963.890 | 98.94 | | ^3B3g | 3 | 0.8396977 | 22.84934 | 184292.346 | 98.43 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4550617 | 12.38286 | 99874.488 | 98.21 | | ^1Au | 2 | 0.4731774 | 12.87581 | 103850.433 | 97.88 | | ^1Au | 3 | 1.0268857 | 27.94298 | 225375.359 | 95.92 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4177263 | 11.36691 | 91680.322 | 99.50 | | ^3Au | 2 | 0.4541174 | 12.35716 | 99667.240 | 99.34 | | ^3Au | 3 | 1.0136098 | 27.58172 | 222461.624 | 98.84 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.6750189500 2 ^1Ag -108.5748086135 3 ^1Ag -108.5473862388 1 ^3Ag -108.7260808601 2 ^3Ag -108.6214915168 3 ^3Ag -108.5642961065 1 ^1B3u -108.8182609533 2 ^1B3u -108.6127733135 3 ^1B3u -108.6058671574 1 ^3B3u -108.9165930430 2 ^3B3u -108.6446084356 3 ^3B3u -108.6076123338 1 ^1B2u -108.8182609533 2 ^1B2u -108.6127733135 3 ^1B2u -108.6058671574 1 ^3B2u -108.9165930430 2 ^3B2u -108.6446084356 3 ^3B2u -108.6076123338 1 ^1B1g -108.5300322693 2 ^1B1g -108.5257493376 3 ^1B1g -108.1528813577 1 ^3B1g -108.5436263997 2 ^3B1g -108.5248756256 3 ^3B1g -108.1628757537 1 ^1B1u -108.8899540848 2 ^1B1u -108.7201054463 3 ^1B1u -108.6549450764 1 ^3B1u -108.9865757580 2 ^3B1u -108.9454057042 3 ^3B1u -108.6915890804 1 ^1B2g -108.9589968411 2 ^1B2g -108.5543523300 3 ^1B2g -108.5156248131 1 ^3B2g -109.0101432923 2 ^3B2g -108.5704937660 3 ^3B2g -108.5234338587 1 ^1B3g -108.9589968411 2 ^1B3g -108.5543523300 3 ^1B3g -108.5156248131 1 ^3B3g -109.0101432923 2 ^3B3g -108.5704937660 3 ^3B3g -108.5234338587 1 ^1Au -108.9080699243 2 ^1Au -108.8899541840 3 ^1Au -108.3362458770 1 ^3Au -108.9454052905 2 ^3Au -108.9090142144 3 ^3Au -108.3495218266 Total SCF energy: -108.9719314534 Total RSTAR energy: -109.3631315777 Total CCSD energy: -109.3632071448 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6910279 | 18.80383 | 151663.089 | 94.04 | | ^1Ag | 2 | 0.7804530 | 21.23721 | 171289.632 | 94.15 | | ^1Ag | 3 | 0.8299345 | 22.58367 | 182149.572 | 90.78 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6383557 | 17.37054 | 140102.879 | 98.61 | | ^3Ag | 2 | 0.7390944 | 20.11178 | 162212.464 | 98.69 | | ^3Ag | 3 | 0.7906935 | 21.51587 | 173537.172 | 98.90 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5344510 | 14.54315 | 117298.430 | 89.66 | | ^1B3u | 2 | 0.7438795 | 20.24199 | 163262.682 | 96.01 | | ^1B3u | 3 | 0.7550761 | 20.54667 | 165720.043 | 93.98 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4421388 | 12.03121 | 97038.256 | 98.37 | | ^3B3u | 2 | 0.7141403 | 19.43275 | 156735.686 | 98.89 | | ^3B3u | 3 | 0.7481754 | 20.35889 | 164205.529 | 98.02 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5344510 | 14.54315 | 117298.430 | 89.66 | | ^1B2u | 2 | 0.7438795 | 20.24199 | 163262.682 | 96.01 | | ^1B2u | 3 | 0.7550761 | 20.54667 | 165720.043 | 93.98 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4421388 | 12.03121 | 97038.256 | 98.37 | | ^3B2u | 2 | 0.7141403 | 19.43275 | 156735.686 | 98.89 | | ^3B2u | 3 | 0.7481754 | 20.35889 | 164205.529 | 98.02 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8180319 | 22.25978 | 179537.252 | 94.51 | | ^1B1g | 2 | 0.8233102 | 22.40341 | 180695.692 | 95.29 | | ^1B1g | 3 | 0.9042449 | 24.60575 | 198458.805 | 1.56 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8066844 | 21.95100 | 177046.750 | 98.71 | | ^3B1g | 2 | 0.8232363 | 22.40140 | 180679.471 | 98.44 | | ^3B1g | 3 | 0.9318793 | 25.35773 | 204523.872 | 1.68 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4615726 | 12.56003 | 101303.486 | 96.59 | | ^1B1u | 2 | 0.6406058 | 17.43177 | 140596.730 | 96.05 | | ^1B1u | 3 | 0.7152406 | 19.46269 | 156977.161 | 94.23 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3631075 | 9.88066 | 79692.876 | 99.43 | | ^3B1u | 2 | 0.4077657 | 11.09587 | 89494.227 | 99.39 | | ^3B1u | 3 | 0.6718035 | 18.28070 | 147443.834 | 98.70 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4025329 | 10.95348 | 88345.765 | 94.37 | | ^1B2g | 2 | 0.8000074 | 21.76931 | 175581.320 | 95.11 | | ^1B2g | 3 | 0.8466746 | 23.03919 | 185823.599 | 92.50 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3505038 | 9.53769 | 76926.693 | 98.79 | | ^3B2g | 2 | 0.7854132 | 21.37218 | 172378.269 | 98.67 | | ^3B2g | 3 | 0.8328719 | 22.66360 | 182794.248 | 97.69 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4025329 | 10.95348 | 88345.765 | 94.37 | | ^1B3g | 2 | 0.8000074 | 21.76931 | 175581.320 | 95.11 | | ^1B3g | 3 | 0.8466746 | 23.03919 | 185823.599 | 92.50 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3505038 | 9.53769 | 76926.693 | 98.79 | | ^3B3g | 2 | 0.7854132 | 21.37218 | 172378.269 | 98.67 | | ^3B3g | 3 | 0.8328719 | 22.66360 | 182794.248 | 97.69 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4468745 | 12.16007 | 98077.607 | 97.61 | | ^1Au | 2 | 0.4615727 | 12.56003 | 101303.508 | 96.59 | | ^1Au | 3 | 1.0093488 | 27.46578 | 221526.460 | 91.42 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4077661 | 11.09588 | 89494.313 | 99.39 | | ^3Au | 2 | 0.4411995 | 12.00565 | 96832.094 | 99.02 | | ^3Au | 3 | 0.9361585 | 25.47417 | 205463.038 | 5.02 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.6721792577 2 ^1Ag -108.5827541472 3 ^1Ag -108.5332726204 1 ^3Ag -108.7248514510 2 ^3Ag -108.6241127698 3 ^3Ag -108.5725136052 1 ^1B3u -108.8287561668 2 ^1B3u -108.6193276241 3 ^1B3u -108.6081310630 1 ^3B3u -108.9210683158 2 ^3B3u -108.6490668049 3 ^3B3u -108.6150316953 1 ^1B2u -108.8287561668 2 ^1B2u -108.6193276241 3 ^1B2u -108.6081310630 1 ^3B2u -108.9210683158 2 ^3B2u -108.6490668049 3 ^3B2u -108.6150316953 1 ^1B1g -108.5451752262 2 ^1B1g -108.5398969868 3 ^1B1g -108.4589622857 1 ^3B1g -108.5565227906 2 ^3B1g -108.5399708921 3 ^3B1g -108.4313278098 1 ^1B1u -108.9016344963 2 ^1B1u -108.7226013010 3 ^1B1u -108.6479665660 1 ^3B1u -109.0000996803 2 ^3B1u -108.9554414397 3 ^3B1u -108.6914036007 1 ^1B2g -108.9606742153 2 ^1B2g -108.5631997799 3 ^1B2g -108.5165325211 1 ^3B2g -109.0127033399 2 ^3B2g -108.5777939540 3 ^3B2g -108.5303352613 1 ^1B3g -108.9606742153 2 ^1B3g -108.5631997799 3 ^1B3g -108.5165325211 1 ^3B3g -109.0127033399 2 ^3B3g -108.5777939540 3 ^3B3g -108.5303352613 1 ^1Au -108.9163326822 2 ^1Au -108.9016343952 3 ^1Au -108.3538583152 1 ^3Au -108.9554410490 2 ^3Au -108.9220076577 3 ^3Au -108.4270486513 Total SCF energy: -108.9719314534 Total RSTAR energy: -109.3632071448 Total CC3 energy: -109.3797891877 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6868226 | 18.68939 | 150740.137 | 92.07 | | ^1Ag | 2 | 0.7746611 | 21.07960 | 170018.465 | 90.66 | | ^1Ag | 3 | 0.8128918 | 22.11991 | 178409.136 | 54.57 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6349149 | 17.27691 | 139347.721 | 98.24 | | ^3Ag | 2 | 0.7360887 | 20.02999 | 161552.796 | 98.33 | | ^3Ag | 3 | 0.7845975 | 21.34999 | 172199.256 | 98.58 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5289858 | 14.39444 | 116098.956 | 85.16 | | ^1B3u | 2 | 0.7359178 | 20.02534 | 161515.283 | 95.02 | | ^1B3u | 3 | 0.7503170 | 20.41716 | 164675.550 | 91.40 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4411488 | 12.00427 | 96820.977 | 97.84 | | ^3B3u | 2 | 0.7084520 | 19.27796 | 155487.239 | 98.58 | | ^3B3u | 3 | 0.7411931 | 20.16889 | 162673.087 | 95.29 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5289858 | 14.39444 | 116098.956 | 85.16 | | ^1B2u | 2 | 0.7359178 | 20.02534 | 161515.283 | 95.02 | | ^1B2u | 3 | 0.7503170 | 20.41716 | 164675.550 | 91.40 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4411488 | 12.00427 | 96820.977 | 97.84 | | ^3B2u | 2 | 0.7084520 | 19.27796 | 155487.239 | 98.58 | | ^3B2u | 3 | 0.7411931 | 20.16889 | 162673.087 | 95.29 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7954722 | 21.64590 | 174585.971 | 1.51 | | ^1B1g | 2 | 0.8102604 | 22.04831 | 177831.593 | 91.65 | | ^1B1g | 3 | 0.8152675 | 22.18456 | 178930.532 | 93.44 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7690515 | 20.92696 | 168787.291 | 0.06 | | ^3B1g | 2 | 0.7988026 | 21.73652 | 175316.901 | 97.42 | | ^3B1g | 3 | 0.8149255 | 22.17525 | 178855.470 | 97.47 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4570622 | 12.43729 | 100313.555 | 96.07 | | ^1B1u | 2 | 0.6251699 | 17.01174 | 137208.926 | 95.44 | | ^1B1u | 3 | 0.7099890 | 19.31978 | 155824.576 | 92.59 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3633236 | 9.88654 | 79740.306 | 99.37 | | ^3B1u | 2 | 0.4065491 | 11.06276 | 89227.207 | 99.33 | | ^3B1u | 3 | 0.6676084 | 18.16655 | 146523.109 | 98.28 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4006553 | 10.90238 | 87933.670 | 92.98 | | ^1B2g | 2 | 0.7910316 | 21.52506 | 173611.365 | 93.67 | | ^1B2g | 3 | 0.8426877 | 22.93070 | 184948.566 | 88.45 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3489625 | 9.49575 | 76588.405 | 98.53 | | ^3B2g | 2 | 0.7777063 | 21.16247 | 170686.805 | 98.21 | | ^3B2g | 3 | 0.8277256 | 22.52356 | 181664.764 | 95.60 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4006553 | 10.90238 | 87933.670 | 92.98 | | ^1B3g | 2 | 0.7910316 | 21.52506 | 173611.365 | 93.67 | | ^1B3g | 3 | 0.8426877 | 22.93070 | 184948.566 | 88.45 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3489625 | 9.49575 | 76588.405 | 98.53 | | ^3B3g | 2 | 0.7777063 | 21.16247 | 170686.805 | 98.21 | | ^3B3g | 3 | 0.8277256 | 22.52356 | 181664.764 | 95.60 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4437146 | 12.07409 | 97384.093 | 97.45 | | ^1Au | 2 | 0.4570627 | 12.43731 | 100313.675 | 96.07 | | ^1Au | 3 | 0.9974910 | 27.14311 | 218923.962 | 87.11 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4065387 | 11.06248 | 89224.937 | 99.33 | | ^3Au | 2 | 0.4366308 | 11.88133 | 95829.375 | 98.84 | | ^3Au | 3 | 0.8348741 | 22.71808 | 183233.689 | 2.84 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.6929665814 2 ^1Ag -108.6051280553 3 ^1Ag -108.5668973437 1 ^3Ag -108.7448742488 2 ^3Ag -108.6437004792 3 ^3Ag -108.5951916414 1 ^1B3u -108.8508034150 2 ^1B3u -108.6438714038 3 ^1B3u -108.6294721683 1 ^3B3u -108.9386403541 2 ^3B3u -108.6713371935 3 ^3B3u -108.6385960608 1 ^1B2u -108.8508034150 2 ^1B2u -108.6438714038 3 ^1B2u -108.6294721683 1 ^3B2u -108.9386403541 2 ^3B2u -108.6713371935 3 ^3B2u -108.6385960608 1 ^1B1g -108.5843169660 2 ^1B1g -108.5695288220 3 ^1B1g -108.5645216910 1 ^3B1g -108.6107376979 2 ^3B1g -108.5809866038 3 ^3B1g -108.5648636969 1 ^1B1u -108.9227269952 2 ^1B1u -108.7546193147 3 ^1B1u -108.6698001742 1 ^3B1u -109.0164656171 2 ^3B1u -108.9732401174 3 ^3B1u -108.7121807757 1 ^1B2g -108.9791339046 2 ^1B2g -108.5887575999 3 ^1B2g -108.5371015104 1 ^3B2g -109.0308267335 2 ^3B2g -108.6020828742 3 ^3B2g -108.5520636115 1 ^1B3g -108.9791339046 2 ^1B3g -108.5887575999 3 ^1B3g -108.5371015104 1 ^3B3g -109.0308267335 2 ^3B3g -108.6020828742 3 ^3B3g -108.5520636115 1 ^1Au -108.9360746067 2 ^1Au -108.9227264502 3 ^1Au -108.3822982144 1 ^3Au -108.9732504565 2 ^3Au -108.9431584219 3 ^3Au -108.5449150637 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 9183.465 2689.254 Date and time (Linux) : Wed Oct 9 09:17:41 2019 Host name : nazare089.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 hours 33 minutes 4 seconds Total wall time used in DALTON: 44 minutes 49 seconds Date and time (Linux) : Wed Oct 9 09:17:41 2019 Host name : nazare089.cluster