************************************************************************ *************** 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 16:48:18 2019 Host name : nazare062.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/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 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.600 ******************************************************************* *********** 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: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.70121192 Isotope 1 3 : 0.00000000 0.00000000 -1.89878808 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f] F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 12.0000 95 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 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.8987880793 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7012119207 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 F z 6 Symmetry B1 ( 2) 3 Li x 1 4 F x 4 Symmetry B2 ( 3) 5 Li y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- Li F ------ ------ Li : 0.000000 F : 1.375861 0.000000 Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.375861 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 9.699336 0.000000 1.000000 0.000000 IC 9.699336 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 52104.50 MHz ( 1.738019 cm-1) @ Nuclear repulsion energy : 10.384615384615 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 32 16 16 6 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li pz 7 6 Li pz 10 7 Li pz 13 8 Li dxx 14 9 Li dyy 17 10 Li dzz 19 11 Li dxx 20 12 Li dyy 23 13 Li dzz 25 14 Li fxxz 28 15 Li fyyz 33 16 Li fzzz 35 17 F s 36 18 F s 37 19 F s 38 20 F s 39 21 F pz 42 22 F pz 45 23 F pz 48 24 F dxx 49 25 F dyy 52 26 F dzz 54 27 F dxx 55 28 F dyy 58 29 F dzz 60 30 F fxxz 63 31 F fyyz 68 32 F fzzz 70 Symmetry B1 ( 2) 33 Li px 5 34 Li px 8 35 Li px 11 36 Li dxz 16 37 Li dxz 22 38 Li fxxx 26 39 Li fxyy 29 40 Li fxzz 31 41 F px 40 42 F px 43 43 F px 46 44 F dxz 51 45 F dxz 57 46 F fxxx 61 47 F fxyy 64 48 F fxzz 66 Symmetry B2 ( 3) 49 Li py 6 50 Li py 9 51 Li py 12 52 Li dyz 18 53 Li dyz 24 54 Li fxxy 27 55 Li fyyy 32 56 Li fyzz 34 57 F py 41 58 F py 44 59 F py 47 60 F dyz 53 61 F dyz 59 62 F fxxy 62 63 F fyyy 67 64 F fyzz 69 Symmetry A2 ( 4) 65 Li dxy 15 66 Li dxy 21 67 Li fxyz 30 68 F dxy 50 69 F dxy 56 70 F fxyz 65 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (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 -------------------------------------- au Debye C m (/(10**-30) z 0.61454305 1.56201252 5.21031294 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 1.07 seconds Total CPU time used in HERMIT: 1.10 seconds Total wall time used in HERMIT: 0.23 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.383190 -2.527513 -1.585486 -0.706308 -0.180876 -0.105827 Huckel EWMO eigenvalues for symmetry : 2 -0.737886 -0.122114 Huckel EWMO eigenvalues for symmetry : 3 -0.737886 -0.122114 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:48:18 2019 Host name : nazare062.cluster Title lines from ".mol" input file: CO/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 EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ 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 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 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 ) CPU time used in FORMSUP is 0.35 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -106.855460143 1.73D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.973441 @ MULPOP Li 0.84; F -0.84; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.943954982 8.39D-01 -8.85D-02 4 1 1 0 Virial theorem: -V/T = 2.011385 @ MULPOP Li 0.41; F -0.41; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.966111725 8.77D-02 -2.22D-02 4 1 1 0 Virial theorem: -V/T = 1.997726 @ MULPOP Li 0.45; F -0.45; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -106.967104629 1.99D-02 -9.93D-04 4 1 1 0 Virial theorem: -V/T = 1.998055 @ MULPOP Li 0.44; F -0.44; ----------------------------------------------------------------------------- @ 5 -106.967187804 4.52D-03 -8.32D-05 4 1 1 0 Virial theorem: -V/T = 1.998081 @ MULPOP Li 0.44; F -0.44; ----------------------------------------------------------------------------- @ 6 -106.967193295 9.95D-04 -5.49D-06 4 1 1 0 Virial theorem: -V/T = 1.998101 @ MULPOP Li 0.44; F -0.44; ----------------------------------------------------------------------------- @ 7 -106.967193529 1.64D-04 -2.33D-07 4 1 1 0 Virial theorem: -V/T = 1.998103 @ MULPOP Li 0.44; F -0.44; ----------------------------------------------------------------------------- @ 8 -106.967193533 2.03D-05 -4.01D-09 4 1 1 0 Virial theorem: -V/T = 1.998103 @ MULPOP Li 0.44; F -0.44; ----------------------------------------------------------------------------- @ 9 -106.967193533 3.81D-06 -5.91D-11 4 1 1 0 Virial theorem: -V/T = 1.998103 @ MULPOP Li 0.44; F -0.44; ----------------------------------------------------------------------------- @ 10 -106.967193533 5.79D-07 -1.08D-12 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.967193532961 5.79D-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 : 12 Orbital occupations : 4 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.12207459 -2.40889669 -1.39985215 -0.52103546 0.00151524 0.06191892 0.10906164 0.18918944 0.23300500 0.31038562 0.38334219 0.55914069 0.73368567 0.75722018 0.77304378 0.96149434 1.14136008 1.30158595 1.50663024 2.14896567 2.54389035 3.24725345 3.98675171 4.52107128 2 B1 -0.49711943 0.03978531 0.13934894 0.27819954 0.39423169 0.72713688 0.76435327 0.95360487 0.95922133 1.28510894 2.77656229 4.35598346 7.53165969 7.53704804 9.18443081 9.44640260 3 B2 -0.49711943 0.03978531 0.13934894 0.27819954 0.39423169 0.72713688 0.76435327 0.95360487 0.95922133 1.28510894 2.77656229 4.35598346 7.53165969 7.53704804 9.18443081 9.44640260 4 A2 0.23300500 0.73368567 0.77304378 2.54389035 7.53386670 9.10498744 E(LUMO) : 0.00151524 au (symmetry 1) - E(HOMO) : -0.49711943 au (symmetry 3) ------------------------------------------ gap : 0.49863468 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.567 0.078 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.967193532961 @ Nuclear repulsion: 10.384615384615 @ Electronic energy: -117.351808917576 @ Final gradient norm: 0.000000579242 Date and time (Linux) : Wed Oct 9 16:48:18 2019 Host name : nazare062.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 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.0002 0.9885 -0.0785 -0.0340 0.0297 -0.0042 -0.0552 2 Li :s 0.0012 -0.0110 0.2462 0.5914 -0.2568 0.2306 -0.8649 3 Li :s 0.0022 -0.0247 -0.0198 -0.0827 0.4647 -0.1623 -1.1186 4 Li :s -0.0004 0.0030 -0.1193 -0.3013 -1.1231 0.5456 2.8324 5 Li :pz 0.0049 -0.1548 0.3512 0.9863 0.2271 0.3287 0.6892 6 Li :pz -0.0027 0.0840 -0.1778 -0.5590 -0.0143 -1.0163 0.3672 7 Li :pz -0.0019 0.0588 -0.1354 -0.3795 0.3553 1.1843 -0.6641 8 Li :dxx -0.0003 0.0043 -0.0150 -0.0321 -0.0225 -0.0129 0.0509 9 Li :dyy -0.0003 0.0043 -0.0150 -0.0321 -0.0225 -0.0129 0.0509 10 Li :dzz 0.0003 -0.0091 0.0162 0.0490 -0.0271 0.0486 0.1138 11 Li :dxx -0.0004 0.0034 -0.0128 -0.0209 0.0731 0.0033 -0.2645 12 Li :dyy -0.0004 0.0034 -0.0128 -0.0209 0.0731 0.0033 -0.2645 13 Li :dzz -0.0002 0.0053 -0.0128 -0.0601 0.0391 -0.1424 -0.4543 14 Li :fxxz 0.0000 0.0026 -0.0058 -0.0135 0.0027 0.0298 -0.0143 15 Li :fyyz 0.0000 0.0026 -0.0058 -0.0135 0.0027 0.0298 -0.0143 16 Li :fzzz 0.0002 -0.0005 0.0020 0.0027 0.0001 0.0319 -0.0125 17 F :s 0.9947 -0.0014 -0.0094 -0.0002 0.0004 0.0037 0.0041 18 F :s -0.0182 0.0490 0.9366 -0.0636 0.0270 -0.0434 0.0013 19 F :s 0.0069 -0.0056 0.0100 0.0233 -0.0033 -0.0074 -0.0009 20 F :s -0.0028 0.0488 -0.0750 -0.2771 0.0443 -0.0723 -0.0977 21 F :pz -0.0006 -0.0280 -0.0299 -0.9290 -0.0126 -0.0119 -0.0216 22 F :pz -0.0001 -0.0019 -0.0245 -0.0192 0.0034 -0.0258 -0.0098 23 F :pz 0.0011 -0.0092 0.0213 0.0244 -0.0091 0.0619 0.0858 27 F :dxx 0.0029 -0.0046 0.0077 0.0154 -0.0032 -0.0037 0.0012 28 F :dyy 0.0029 -0.0046 0.0077 0.0154 -0.0032 -0.0037 0.0012 29 F :dzz 0.0029 -0.0010 0.0134 0.0271 -0.0019 -0.0040 -0.0010 Orbital 8 9 10 11 12 13 14 1 Li :s 0.0835 -0.0000 0.0516 -0.1249 -0.1634 -0.0000 0.0170 2 Li :s 0.8038 -0.0000 -0.0289 0.3351 -0.2091 -0.0000 0.0427 3 Li :s 0.4672 0.0000 0.0837 -0.1571 0.6873 0.0000 -0.1191 4 Li :s -1.5358 0.0000 0.2879 1.7480 1.0305 0.0000 -0.2399 5 Li :pz -0.9698 0.0000 1.6994 -1.0306 2.8185 0.0000 0.6125 6 Li :pz 1.9915 -0.0000 -2.7096 1.2707 -2.9050 -0.0000 0.3473 7 Li :pz -0.3872 -0.0000 -0.0121 0.1411 -0.6446 -0.0000 -0.4316 8 Li :dxx -0.0789 0.1232 -0.1422 0.1171 0.3503 -0.5915 0.1228 9 Li :dyy -0.0789 -0.1232 -0.1422 0.1171 0.3503 0.5915 0.1228 10 Li :dzz -0.0523 0.0000 0.1858 0.4429 -0.0191 0.0000 -0.2354 11 Li :dxx 0.4011 -0.5828 0.1937 -0.5980 -0.5803 0.3811 -0.0486 12 Li :dyy 0.4011 0.5828 0.1937 -0.5980 -0.5803 -0.3811 -0.0486 13 Li :dzz -0.2095 0.0000 -0.7963 -0.9059 -0.1113 -0.0000 0.4156 14 Li :fxxz -0.0815 0.0230 0.0653 -0.1127 0.1955 0.2946 -0.4943 15 Li :fyyz -0.0815 -0.0230 0.0653 -0.1127 0.1955 -0.2946 -0.4943 16 Li :fzzz -0.0949 0.0000 0.1104 -0.0745 0.2767 0.0000 0.1897 17 F :s -0.0049 0.0000 0.0271 0.0138 0.0126 0.0000 0.0143 18 F :s -0.1063 0.0000 0.2657 0.1236 -0.1406 0.0000 0.0980 19 F :s -0.0450 0.0000 -0.1081 -0.0045 0.0937 0.0000 -0.0598 20 F :s 0.3661 -0.0000 0.4602 -0.2357 -1.2908 -0.0000 -0.3221 21 F :pz 0.0497 -0.0000 0.1773 0.0140 0.2628 -0.0000 -0.1812 22 F :pz 0.0788 0.0000 -0.1487 -0.0396 -0.1733 0.0000 0.0669 23 F :pz -0.0331 0.0000 0.3840 0.2885 0.2412 0.0000 -0.2148 24 F :dxx -0.0041 -0.0002 -0.0128 -0.0023 0.0079 0.0016 -0.0071 25 F :dyy -0.0041 0.0002 -0.0128 -0.0023 0.0079 -0.0016 -0.0071 26 F :dzz -0.0029 0.0000 -0.0116 -0.0005 0.0043 0.0000 -0.0057 27 F :dxx -0.0290 -0.0048 -0.0775 0.0014 0.0727 -0.0058 -0.0507 28 F :dyy -0.0290 0.0048 -0.0775 0.0014 0.0727 0.0058 -0.0507 29 F :dzz -0.0455 0.0000 -0.0804 -0.0083 0.0895 0.0000 -0.0313 30 F :fxxz -0.0057 0.0004 0.0096 0.0026 0.0112 0.0006 -0.0038 31 F :fyyz -0.0057 -0.0004 0.0096 0.0026 0.0112 -0.0006 -0.0038 32 F :fzzz -0.0051 -0.0000 0.0102 0.0024 0.0122 -0.0000 -0.0038 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.3542 -0.2330 0.0773 0.2693 3.6547 0.1394 0.0000 2 Li :px 0.1281 0.5290 1.7348 -1.0659 -3.8582 -0.1306 0.0000 3 Li :px 0.1426 -1.1286 -1.0853 0.2546 -0.7304 -0.0370 -0.0000 4 Li :dxz -0.0275 -0.0176 0.0328 0.2471 -0.2126 0.8979 0.0000 5 Li :dxz -0.0284 0.1256 -0.3802 -1.1634 0.3105 -0.6912 -0.0000 6 Li :fxxx 0.0047 -0.0189 -0.0605 0.0347 0.2014 0.1183 -0.2041 7 Li :fxyy 0.0047 -0.0189 -0.0605 0.0347 0.2014 0.1183 0.6124 8 Li :fxzz -0.0051 -0.0154 -0.0640 0.0704 0.1849 -0.5290 -0.0000 9 F :px -0.9027 0.0658 -0.1191 0.2746 -0.1909 -0.0356 0.0000 10 F :px -0.0083 0.0099 -0.0109 -0.1720 0.0669 0.0296 -0.0000 11 F :px -0.0416 0.0012 -0.0055 0.2048 -0.1348 0.2455 0.0000 13 F :dxz 0.0152 -0.0012 0.0017 0.0082 -0.0222 -0.0300 -0.0000 14 F :fxxx 0.0004 -0.0007 0.0008 0.0129 -0.0052 -0.0028 -0.0001 15 F :fxyy 0.0004 -0.0007 0.0008 0.0129 -0.0052 -0.0028 0.0003 16 F :fxzz -0.0010 -0.0007 0.0004 0.0132 -0.0037 -0.0029 -0.0000 Orbital 8 9 10 11 1 Li :px -1.5565 -5.9007 -1.9008 -2.9518 2 Li :px -0.1481 1.9618 0.9683 1.5638 3 Li :px 0.8681 2.5880 0.7416 1.1265 4 Li :dxz 1.4140 -0.8240 -0.8227 -0.9632 5 Li :dxz -0.2756 0.1658 -0.4442 0.1292 6 Li :fxxx 0.1379 0.4244 0.0143 0.0802 7 Li :fxyy 0.1379 0.4244 0.0143 0.0802 8 Li :fxzz 0.9905 -0.1155 -0.5950 -0.3368 9 F :px -0.2784 0.2081 -0.1794 -0.2755 10 F :px -0.0377 0.0276 -1.5965 0.1106 11 F :px -1.1465 0.6436 2.9151 1.3255 12 F :dxz -0.0151 0.0144 0.0100 0.0036 13 F :dxz 0.0588 -0.0034 0.0487 -1.1271 14 F :fxxx 0.0046 -0.0027 0.1066 -0.0157 15 F :fxyy 0.0046 -0.0027 0.1066 -0.0157 16 F :fxzz 0.0028 -0.0029 0.1066 -0.0113 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.3542 -0.2330 0.0773 0.2693 3.6547 0.1394 -0.0000 2 Li :py 0.1281 0.5290 1.7348 -1.0659 -3.8582 -0.1306 0.0000 3 Li :py 0.1426 -1.1286 -1.0853 0.2546 -0.7304 -0.0370 -0.0000 4 Li :dyz -0.0275 -0.0176 0.0328 0.2471 -0.2126 0.8979 -0.0000 5 Li :dyz -0.0284 0.1256 -0.3802 -1.1634 0.3105 -0.6912 -0.0000 6 Li :fxxy 0.0047 -0.0189 -0.0605 0.0347 0.2014 0.1183 0.6124 7 Li :fyyy 0.0047 -0.0189 -0.0605 0.0347 0.2014 0.1183 -0.2041 8 Li :fyzz -0.0051 -0.0154 -0.0640 0.0704 0.1849 -0.5290 -0.0000 9 F :py -0.9027 0.0658 -0.1191 0.2746 -0.1909 -0.0356 0.0000 10 F :py -0.0083 0.0099 -0.0109 -0.1720 0.0669 0.0296 -0.0000 11 F :py -0.0416 0.0012 -0.0055 0.2048 -0.1348 0.2455 0.0000 13 F :dyz 0.0152 -0.0012 0.0017 0.0082 -0.0222 -0.0300 0.0000 14 F :fxxy 0.0004 -0.0007 0.0008 0.0129 -0.0052 -0.0028 0.0003 15 F :fyyy 0.0004 -0.0007 0.0008 0.0129 -0.0052 -0.0028 -0.0001 16 F :fyzz -0.0010 -0.0007 0.0004 0.0132 -0.0037 -0.0029 -0.0000 Orbital 8 9 10 11 1 Li :py -1.5565 -5.9007 -1.9008 -2.9518 2 Li :py -0.1481 1.9618 0.9683 1.5638 3 Li :py 0.8681 2.5880 0.7416 1.1265 4 Li :dyz 1.4140 -0.8240 -0.8227 -0.9632 5 Li :dyz -0.2756 0.1658 -0.4442 0.1292 6 Li :fxxy 0.1379 0.4244 0.0143 0.0802 7 Li :fyyy 0.1379 0.4244 0.0143 0.0802 8 Li :fyzz 0.9905 -0.1155 -0.5950 -0.3368 9 F :py -0.2784 0.2081 -0.1794 -0.2755 10 F :py -0.0377 0.0276 -1.5965 0.1106 11 F :py -1.1465 0.6436 2.9151 1.3255 12 F :dyz -0.0151 0.0144 0.0100 0.0036 13 F :dyz 0.0588 -0.0034 0.0487 -1.1271 14 F :fxxy 0.0046 -0.0027 0.1066 -0.0157 15 F :fyyy 0.0046 -0.0027 0.1066 -0.0157 16 F :fyzz 0.0028 -0.0029 0.1066 -0.0113 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :dxy -0.2464 -1.1829 0.8442 -0.2059 0.0524 0.0731 2 Li :dxy 1.1657 0.7621 -0.4897 0.0556 -0.0310 -0.0173 3 Li :fxyz -0.0461 0.5892 0.8068 -0.2719 0.0305 0.0997 4 F :dxy 0.0004 0.0032 0.0117 -0.0096 -0.0265 1.1671 5 F :dxy 0.0097 -0.0117 0.0063 1.0511 0.0019 -0.6192 6 F :fxyz -0.0009 0.0013 0.0007 -0.0016 1.0008 0.0283 Total CPU time used in SIRIUS : 0.64 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 16:48:18 2019 Host name : nazare062.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 : 142 Number of t2 amplitudes : 20568 Total number of amplitudes in ccsd : 20710 Iter. 1: Coupled cluster MP2 energy : -107.2780378274972293 Iter. 1: Coupled cluster CC2 energy : -107.2778783332392720 Iter. 2: Coupled cluster CC2 energy : -107.2810329367548974 Iter. 3: Coupled cluster CC2 energy : -107.2821032068735860 Iter. 4: Coupled cluster CC2 energy : -107.2819631677709253 Iter. 5: Coupled cluster CC2 energy : -107.2819454482100383 Iter. 6: Coupled cluster CC2 energy : -107.2819705372060213 Iter. 7: Coupled cluster CC2 energy : -107.2819728158597314 Iter. 8: Coupled cluster CC2 energy : -107.2819716646466333 Iter. 9: Coupled cluster CC2 energy : -107.2819716826499388 Iter. 10: Coupled cluster CC2 energy : -107.2819716159483789 Iter. 11: Coupled cluster CC2 energy : -107.2819716073569936 CC2 energy converged to within 0.10D-07 is -107.281971607357 Final 2-norm of the CC vector function: 5.13518535D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9671935330 Total MP2 energy: -107.2780378275 Total CC2 energy: -107.2819716074 +--------------------------------------------+ ! 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: 20710 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.128 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2328745791 6.3368396445 2 0.2998356120 8.1589420369 3 0.3065924943 8.3428061596 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.049097028262651 @@ 1 2 -106.982135995397357 @@ 1 3 -106.975379113007918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3184 % Double Excitation Contribution : 7.6816 % ||T1||/||T2|| : 3.4667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.856398 | | 1 1 | 2 4 | 86 | | -0.304100 | | 1 1 | 3 4 | 87 | | 0.236692 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.063559 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.075380 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.063559 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.075380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.192165 Printed all double excitations greater than 0.055431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8458 % Double Excitation Contribution : 7.1542 % ||T1||/||T2|| : 3.6025 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 | 113 | | -0.603006 | | 2 2 | 2 1 | 114 | | 0.292347 | | 3 3 | 1 1 | 128 | | 0.603006 | | 3 3 | 2 1 | 129 | | -0.292347 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.064327 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.064435 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.064327 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.064435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.192713 Printed all double excitations greater than 0.053495 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7919 % Double Excitation Contribution : 8.2081 % ||T1||/||T2|| : 3.3441 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 | 113 | | 0.626540 | | 2 2 | 2 1 | 114 | | -0.240975 | | 3 3 | 1 1 | 128 | | 0.626540 | | 3 3 | 2 1 | 129 | | -0.240975 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.064585 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.066025 | | 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.064604 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.064585 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.066025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.191616 Printed all double excitations greater than 0.057300 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41278 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.128 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2320641170 6.3147858478 2 0.2940508361 8.0015302783 3 0.2981243376 8.1123758920 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.049907490401793 @@ 1 2 -106.987920771259894 @@ 1 3 -106.983847269786224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8953 % Double Excitation Contribution (+/-): 1.1374 % / 1.9673 % ||T1||/||T2|| : 5.5865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.872237 | | 1 1 | 2 4 | 86 | | -0.317122 | | 1 1 | 3 4 | 87 | | 0.240420 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.038336 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.038336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.196871 Printed all double excitations greater than 0.035240 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5942 % Double Excitation Contribution (+/-): 0.9730 % / 1.4328 % ||T1||/||T2|| : 6.3691 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 | 113 | | 0.594088 | | 2 2 | 2 1 | 114 | | -0.323535 | | 3 3 | 1 1 | 128 | | 0.594088 | | 3 3 | 2 1 | 129 | | -0.323535 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (+) 6390 | 0.006609 | | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.007437 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (+) 6392 | -0.006469 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.007076 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | 0.008076 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.010678 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.009838 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.010112 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.014794 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.015779 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | 0.006461 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.006492 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.014424 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.014877 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.007567 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.007734 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.007791 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.008103 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.010162 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.010712 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | -0.006451 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | 0.007087 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.010596 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.011421 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.012980 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.013744 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | -0.006981 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.007345 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (+) 8190 | 0.006609 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.007437 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (+) 8192 | -0.006469 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.007076 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | 0.008076 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.010678 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.009838 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.010112 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.014794 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.015779 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | 0.006461 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | -0.006492 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.014424 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.014877 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.007567 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.007734 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.007791 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.008103 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.010162 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.010712 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | -0.006451 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | 0.007087 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.010596 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.011421 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.012980 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.013744 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | -0.006981 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | 0.007345 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.015976 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.028096 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.018015 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.013643 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.010571 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.022100 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.011129 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.008415 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.007211 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.006241 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.010897 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.027296 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.025088 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.013819 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.025168 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.024393 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.016016 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.015536 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.010842 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.012119 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.007900 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.009055 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.017242 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.019354 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.025088 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.013819 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.018678 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.012376 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.009620 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.010092 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | -0.007230 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | -0.006308 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007623 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009440 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.025168 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.024393 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.012376 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.009620 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.016016 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.015536 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.010092 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | 0.007230 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | 0.010842 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | -0.012119 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | 0.006308 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.007900 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.009055 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.017242 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.019354 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007623 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.009440 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.015976 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.028096 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.018015 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | 0.013643 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.010571 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.022100 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.011129 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | -0.008415 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | -0.007211 | | 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.006241 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.010897 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006356 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.006916 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.006916 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.006356 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.006916 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.006916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.197580 Printed all double excitations greater than 0.006204 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4398 % Double Excitation Contribution (+/-): 0.7488 % / 1.8113 % ||T1||/||T2|| : 6.1693 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 | 113 | | 0.609217 | | 2 2 | 2 1 | 114 | | -0.308642 | | 3 3 | 1 1 | 128 | | -0.609217 | | 3 3 | 2 1 | 129 | | 0.308642 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (+) 6390 | 0.006754 | | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.007748 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (+) 6392 | -0.006622 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.007349 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | 0.008309 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.011014 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.009931 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.010586 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.015141 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.016546 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.006530 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.014701 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.015466 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.007095 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.007624 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.007991 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.008383 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.010463 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.011051 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | -0.006692 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | 0.007306 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.010912 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.011770 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.013356 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.014151 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | -0.006701 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.007062 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (+) 8190 | -0.006754 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | 0.007748 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (+) 8192 | 0.006622 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | -0.007349 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | -0.008309 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.011014 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.009931 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.010586 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.015141 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.016546 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.006530 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.014701 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.015466 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.007095 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.007624 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | -0.007991 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | 0.008383 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.010463 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.011051 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | 0.006692 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | -0.007306 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.010912 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.011770 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.013356 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.014151 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.006701 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.007062 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.017039 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.029429 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.018784 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.014072 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.010887 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.022752 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.011097 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.008346 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.006987 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.010461 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | -0.030746 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.013737 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.027882 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.023924 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.028021 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.015081 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.017844 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.011928 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.011902 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.008608 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.008844 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.018633 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.019125 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | -0.013737 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | 0.027882 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | -0.020009 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.009011 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.012840 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.006844 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | -0.010661 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.008475 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.007885 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.023924 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.028021 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.009011 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.012840 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.015081 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.017844 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.006844 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.010661 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011928 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.011902 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | 0.008608 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | -0.008844 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | -0.018633 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | 0.019125 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | 0.008475 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | -0.007885 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | -0.017039 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.029429 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.018784 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.014072 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | 0.010887 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | -0.022752 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.011097 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.008346 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.006987 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | 0.010461 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006527 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007091 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.006906 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006527 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.006906 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | -0.007091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197423 Printed all double excitations greater than 0.006400 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2330401979 6.3413463626 2 0.3010624683 8.1923264953 3 0.3155534745 8.5866468341 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.048931409411892 @@ 2 2 -106.980909139086734 @@ 2 3 -106.966418132833198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3626 % Double Excitation Contribution : 7.6374 % ||T1||/||T2|| : 3.4776 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 | 61 | | 0.855796 | | 1 2 | 2 1 | 62 | | -0.310006 | | 1 2 | 3 1 | 63 | | 0.226632 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.062627 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.073017 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.075085 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.084264 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | 0.061471 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.061371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.192211 Printed all double excitations greater than 0.055272 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4017 % Double Excitation Contribution : 7.5983 % ||T1||/||T2|| : 3.4872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.852323 | | 2 1 | 2 4 | 47 | | -0.410616 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.063429 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.079133 | | 2 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.056181 | | 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.060940 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.077676 | | 2 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.056106 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.055742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.192252 Printed all double excitations greater than 0.055130 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6373 % Double Excitation Contribution : 7.3627 % ||T1||/||T2|| : 3.5471 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 | 61 | | 0.255085 | | 1 2 | 2 1 | 62 | | 0.819375 | | 1 2 | 3 1 | 63 | | 0.339652 | | 1 2 | 4 1 | 64 | | 0.193046 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.062472 | | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.086720 | | 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.062036 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.073219 | | 2 1 1 1 | 11 10 4 4 | 56 94 | 8798 | 0.054734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.192497 Printed all double excitations greater than 0.054269 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2324123839 6.3242626731 2 0.2999623973 8.1623920422 3 0.3131820742 8.5221177500 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.049559223471107 @@ 2 2 -106.982009210030895 @@ 2 3 -106.968789533111590 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2564 % Double Excitation Contribution (+/-): 0.8652 % / 1.8785 % ||T1||/||T2|| : 5.9538 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 | 61 | | 0.871051 | | 1 2 | 2 1 | 62 | | -0.329535 | | 1 2 | 3 1 | 63 | | 0.225570 | | 1 2 | 4 1 | 64 | | -0.204609 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.034066 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.037104 | | 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.034185 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.042151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.197237 Printed all double excitations greater than 0.033128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0405 % Double Excitation Contribution (+/-): 1.0416 % / 1.9180 % ||T1||/||T2|| : 5.7262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.865486 | | 2 1 | 2 4 | 47 | | -0.430489 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | -0.035261 | | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.039688 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.036102 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.039348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.197018 Printed all double excitations greater than 0.034407 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3021 % Double Excitation Contribution (+/-): 0.8510 % / 1.8469 % ||T1||/||T2|| : 6.0055 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 | 61 | | 0.281652 | | 1 2 | 2 1 | 62 | | 0.821631 | | 1 2 | 3 1 | 63 | | 0.347852 | | 1 2 | 4 1 | 64 | | 0.214832 | | 1 2 | 6 1 | 66 | | -0.202861 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.040127 | | 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.036539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197284 Printed all double excitations greater than 0.032850 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 67 Start vector guessed from diagonal ... selected element no. 68 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2330401979 6.3413463626 2 0.3010624683 8.1923264953 3 0.3155534745 8.5866468341 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.048931409411892 @@ 3 2 -106.980909139086748 @@ 3 3 -106.966418132833212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3626 % Double Excitation Contribution : 7.6374 % ||T1||/||T2|| : 3.4776 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 | 67 | | 0.855796 | | 1 3 | 2 1 | 68 | | -0.310006 | | 1 3 | 3 1 | 69 | | 0.226632 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.075085 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.084264 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | 0.061471 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.061371 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.062627 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.073017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.192211 Printed all double excitations greater than 0.055272 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4017 % Double Excitation Contribution : 7.5983 % ||T1||/||T2|| : 3.4872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.852323 | | 3 1 | 2 4 | 47 | | -0.410616 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.060940 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.077676 | | 3 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.056106 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.063429 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.079133 | | 3 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.056181 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.055742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.192252 Printed all double excitations greater than 0.055130 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6373 % Double Excitation Contribution : 7.3627 % ||T1||/||T2|| : 3.5471 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 | 67 | | 0.255085 | | 1 3 | 2 1 | 68 | | 0.819375 | | 1 3 | 3 1 | 69 | | 0.339652 | | 1 3 | 4 1 | 70 | | 0.193046 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.073219 | | 3 1 1 1 | 2 19 4 4 | 47 103 | 9635 | 0.054734 | | 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.062472 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.086720 | | 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.062036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.192497 Printed all double excitations greater than 0.054269 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 67 Start vector guessed from diagonal ... selected element no. 68 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2324123839 6.3242626731 2 0.2999623973 8.1623920422 3 0.3131820742 8.5221177500 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.049559223471121 @@ 3 2 -106.982009210030895 @@ 3 3 -106.968789533111590 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2564 % Double Excitation Contribution (+/-): 0.8652 % / 1.8785 % ||T1||/||T2|| : 5.9538 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 | 67 | | 0.871051 | | 1 3 | 2 1 | 68 | | -0.329535 | | 1 3 | 3 1 | 69 | | 0.225570 | | 1 3 | 4 1 | 70 | | -0.204609 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.034185 | | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.042151 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.037104 | | 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.034066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.197237 Printed all double excitations greater than 0.033128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0405 % Double Excitation Contribution (+/-): 1.0416 % / 1.9180 % ||T1||/||T2|| : 5.7262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.865486 | | 3 1 | 2 4 | 47 | | -0.430489 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.039348 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.035261 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.039688 | | 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.036102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.197018 Printed all double excitations greater than 0.034407 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3021 % Double Excitation Contribution (+/-): 0.8510 % / 1.8469 % ||T1||/||T2|| : 6.0055 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 | 67 | | 0.281652 | | 1 3 | 2 1 | 68 | | 0.821631 | | 1 3 | 3 1 | 69 | | 0.347852 | | 1 3 | 4 1 | 70 | | 0.214832 | | 1 3 | 6 1 | 72 | | -0.202861 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.036539 | | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.040127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197284 Printed all double excitations greater than 0.032850 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 16558 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 41 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2998353702 8.1589354590 2 0.3010852260 8.1929457659 3 0.3764420167 10.2435083500 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.982136237130987 @@ 4 2 -106.980886381311961 @@ 4 3 -106.905529590628731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4819 % Double Excitation Contribution : 7.5181 % ||T1||/||T2|| : 3.5073 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 | 40 | | 0.601783 | | 2 3 | 2 1 | 41 | | -0.291756 | | 3 2 | 1 1 | 25 | | 0.601861 | | 3 2 | 2 1 | 26 | | -0.291796 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.061149 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.061142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.192335 Printed all double excitations greater than 0.054838 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7326 % Double Excitation Contribution : 7.2674 % ||T1||/||T2|| : 3.5721 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 | 40 | | 0.604301 | | 2 3 | 2 1 | 41 | | -0.289226 | | 3 2 | 1 1 | 25 | | -0.604233 | | 3 2 | 2 1 | 26 | | 0.289193 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.060920 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.054359 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.054366 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.060928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.192596 Printed all double excitations greater than 0.053916 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3376 % Double Excitation Contribution : 7.6624 % ||T1||/||T2|| : 3.4714 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 | 40 | | 0.299137 | | 2 3 | 2 1 | 41 | | 0.590319 | | 3 2 | 1 1 | 25 | | 0.299024 | | 3 2 | 2 1 | 26 | | 0.590102 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.057047 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.057023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.192185 Printed all double excitations greater than 0.055362 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 33062 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 41 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2981266315 8.1124383122 2 0.3007663285 8.1842681228 3 0.3752733898 10.2117083929 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.983844975886171 @@ 4 2 -106.981205278837422 @@ 4 3 -106.906698217581891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4398 % Double Excitation Contribution (+/-): 0.7488 % / 1.8114 % ||T1||/||T2|| : 6.1692 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 | 40 | | 0.609171 | | 2 3 | 2 1 | 41 | | -0.308583 | | 3 2 | 1 1 | 25 | | 0.609298 | | 3 2 | 2 1 | 26 | | -0.308649 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006526 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.006525 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.006905 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007091 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007089 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.006904 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (+) 12306 | 0.006755 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.007750 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.006623 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007351 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | 0.008309 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.011014 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.016328 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023834 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.030464 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.019537 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.013612 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.010643 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.022302 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.006530 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.007095 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.007624 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.009569 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.009011 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.011200 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.006846 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.009123 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.008475 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.008500 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.009929 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.010584 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.015137 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.016542 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.014700 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.015465 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.007992 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.008384 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.010464 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.011052 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.006692 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.007307 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.010912 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.011770 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.013355 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.014151 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.013609 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.010641 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.022297 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.006700 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.007061 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013737 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.009567 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.011197 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.009121 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008499 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.014444 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.013740 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.021096 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.023923 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.026983 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.015082 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.017092 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.011931 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.012370 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.008611 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.009093 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.018637 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.019587 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.006701 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.007062 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (+) 14436 | 0.006754 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007748 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.014441 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021092 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.026978 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.017088 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.010438 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.012733 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.009881 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.009843 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.009931 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.010586 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.015140 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.016545 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.014703 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.015468 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.007993 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.008386 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.010466 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.011054 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.006694 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.007308 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.010914 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.011773 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.013358 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.014153 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.010440 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.012737 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.009884 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.009845 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006622 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007349 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | 0.008308 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.011012 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.012367 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.009091 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.019583 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.016324 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023829 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.030458 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.019533 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.006528 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.007093 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.007622 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.023918 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.009008 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.011929 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.008609 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.015078 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.006843 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.018633 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.008473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197423 Printed all double excitations greater than 0.006400 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3056 % Double Excitation Contribution (+/-): 0.7800 % / 1.9144 % ||T1||/||T2|| : 6.0095 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 | 40 | | 0.618314 | | 2 3 | 2 1 | 41 | | -0.297283 | | 3 2 | 1 1 | 25 | | -0.618176 | | 3 2 | 2 1 | 26 | | 0.297221 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006631 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.006633 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007022 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007022 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007024 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007024 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (+) 12306 | -0.006872 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.007886 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.006735 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007477 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | -0.008449 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.011204 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.018903 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.025273 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.031340 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.020081 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.013869 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.010846 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.022712 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.006895 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.007390 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.009857 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.009119 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.010929 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.007046 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.009066 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.008300 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.008079 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.010134 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.010791 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.015436 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.016874 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.014977 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.015747 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.008147 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.008543 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.010643 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.011244 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.006823 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.007452 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.011117 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.011989 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.013588 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.014398 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.013872 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.010848 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.022717 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.006834 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.014460 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.009858 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.010931 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.009067 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008080 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.015067 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.014457 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.021785 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.024917 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.027605 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.015638 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.017402 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.012357 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.012520 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.008819 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.009162 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.019069 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.019847 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.006833 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (+) 14436 | 0.006873 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007888 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.015069 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021789 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.027611 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.017406 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.008725 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.011509 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.012737 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.009880 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.009533 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.010131 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.010788 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.015432 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.016870 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.014973 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.015743 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | -0.008145 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | 0.008541 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.010641 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.011242 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.006822 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.007450 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.011114 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.011987 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.013585 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.014395 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.008724 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.011507 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.012734 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.009878 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.009531 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006737 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007479 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | 0.008451 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.011206 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.012522 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.009164 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.019851 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.018905 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.025277 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.031348 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.020086 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.006896 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.007391 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.024922 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.009121 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.012360 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.008821 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.015642 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.007047 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.019072 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.008301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.197287 Printed all double excitations greater than 0.006566 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1890 % Double Excitation Contribution (+/-): 0.8708 % / 1.9402 % ||T1||/||T2|| : 5.8800 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 | 40 | | 0.320513 | | 2 3 | 2 1 | 41 | | 0.595890 | | 3 2 | 1 1 | 25 | | 0.320455 | | 3 2 | 2 1 | 26 | | 0.595769 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.006912 | | 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.006913 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.010025 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.015221 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.018669 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.010712 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.007771 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.013058 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (+) 12455 | 0.008038 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.010647 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.009198 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.010213 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.013923 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.015186 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.014211 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.015251 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.015602 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.019398 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.022973 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.025157 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.012141 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.017188 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.011593 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.011763 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.008883 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.009425 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.017529 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.018466 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.009661 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.010475 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.008180 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.008506 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.007088 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.007239 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.007726 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.007770 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.013060 | | 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.007418 | | 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | 0.007145 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.013281 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.014076 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.024794 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.015609 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.019401 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.025160 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.017192 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.011768 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.009429 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.018472 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.008804 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.024785 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.013308 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.015583 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.016591 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.010310 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.009054 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.007018 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.010570 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.011618 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.007304 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.007665 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.010556 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.011221 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.010208 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.011026 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.013277 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.014072 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.008803 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.013312 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.016596 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.009055 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (+) 14585 | 0.008039 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.010649 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.017401 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021818 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.028576 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.019186 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.012972 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.010848 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.021099 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.009659 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.010472 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.008182 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.008508 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.007087 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.007237 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.007724 | | 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.007416 | | 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | 0.007143 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.017394 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021815 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.028572 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.019182 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.012967 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.010844 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.021092 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.007016 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.011619 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.010024 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.015225 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.018674 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.010713 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.009199 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.010214 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.013925 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.015188 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.014216 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.015256 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.007307 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.007668 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.010560 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.011226 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.010211 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.011030 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.015588 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.022976 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.011597 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.008886 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.010310 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.012146 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.010571 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.017536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.197169 Printed all double excitations greater than 0.006706 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 20568 Total number of amplitudes in ccsd : 20710 Iter. 1: Coupled cluster RSTAR energy : -107.2819716073569936 Iter. 1: Coupled cluster CCSD energy : -107.2736084656960998 Iter. 2: Coupled cluster CCSD energy : -107.2768460278896185 Iter. 3: Coupled cluster CCSD energy : -107.2784997693038918 Iter. 4: Coupled cluster CCSD energy : -107.2783679148290616 Iter. 5: Coupled cluster CCSD energy : -107.2783261750005579 Iter. 6: Coupled cluster CCSD energy : -107.2783143532840455 Iter. 7: Coupled cluster CCSD energy : -107.2783066119237247 Iter. 8: Coupled cluster CCSD energy : -107.2783031810827623 Iter. 9: Coupled cluster CCSD energy : -107.2783035269786325 Iter. 10: Coupled cluster CCSD energy : -107.2783035590248915 Iter. 11: Coupled cluster CCSD energy : -107.2783036187501153 Iter. 12: Coupled cluster CCSD energy : -107.2783036272990955 CCSD energy converged to within 0.10D-07 is -107.278303627299 Final 2-norm of the CC vector function: 1.11144775D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9671935330 Total RSTAR energy: -107.2819716074 Total CCSD energy: -107.2783036273 +--------------------------------------------+ ! 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: 20710 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 0.2726353937 7.4187864473 2 0.3285542818 8.9404167951 3 0.3450991346 9.3906251424 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.005668233596168 @@ 1 2 -106.949749345527522 @@ 1 3 -106.933204492687594 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4028 % Double Excitation Contribution : 4.5972 % ||T1||/||T2|| : 4.5555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.846518 | | 1 1 | 2 4 | 86 | | -0.343276 | | 1 1 | 3 4 | 87 | | 0.243138 | | 1 1 | 4 4 | 88 | | -0.213365 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 15 1 4 4 | 99 85 | 4936 | 0.044219 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.048576 | | 2 1 2 1 | 9 1 1 4 | 121 85 | 7345 | 0.044729 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.048576 | | 3 1 3 1 | 9 1 1 4 | 136 85 | 9265 | 0.044729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.195349 Printed all double excitations greater than 0.042882 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3690 % Double Excitation Contribution : 4.6310 % ||T1||/||T2|| : 4.5380 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 | 113 | | -0.577954 | | 2 2 | 2 1 | 114 | | 0.339659 | | 3 3 | 1 1 | 128 | | 0.577954 | | 3 3 | 2 1 | 129 | | -0.339659 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.046948 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.046948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.195314 Printed all double excitations greater than 0.043039 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2245 % Double Excitation Contribution : 4.7755 % ||T1||/||T2|| : 4.4654 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 | 113 | | 0.622349 | | 2 2 | 2 1 | 114 | | -0.252093 | | 3 3 | 1 1 | 128 | | 0.622349 | | 3 3 | 2 1 | 129 | | -0.252093 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.047313 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.047313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.195166 Printed all double excitations greater than 0.043706 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41278 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 0.2707842949 7.3684154853 2 0.3185254632 8.6675187588 3 0.3249260816 8.8416884462 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.007519332446265 @@ 1 2 -106.959778164135088 @@ 1 3 -106.953377545701272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3540 % Double Excitation Contribution (+/-): 0.4908 % / 1.1552 % ||T1||/||T2|| : 7.7299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.849615 | | 1 1 | 2 4 | 86 | | -0.355256 | | 1 1 | 3 4 | 87 | | 0.244050 | | 1 1 | 4 4 | 88 | | -0.231052 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 3 | 90 57 | (+) 4062 | -0.006188 | | 1 1 1 1 | 8 1 4 3 | 92 57 | (+) 4243 | 0.006160 | | 1 1 1 1 | 13 1 4 3 | 97 57 | (+) 4713 | -0.010747 | | 1 1 1 1 | 15 1 4 3 | 99 57 | (+) 4908 | -0.005619 | | 1 1 1 1 | 16 1 4 3 | 100 57 | (-) 5007 | 0.009092 | | 1 1 1 1 | 18 1 4 3 | 102 57 | (+) 5208 | 0.006494 | | 1 1 1 1 | 18 1 4 3 | 102 57 | (-) 5208 | 0.007188 | | 1 1 1 1 | 1 4 4 3 | 85 60 | (-) 3630 | 0.006342 | | 1 1 1 1 | 1 6 4 3 | 85 62 | (-) 3632 | -0.009313 | | 1 1 1 1 | 1 8 4 3 | 85 64 | (-) 3634 | 0.009241 | | 1 1 1 1 | 1 13 4 3 | 85 69 | (-) 3639 | -0.012446 | | 1 1 1 1 | 2 13 4 3 | 86 69 | (-) 3724 | 0.005157 | | 1 1 1 1 | 1 15 4 3 | 85 71 | (-) 3641 | -0.005488 | | 1 1 1 1 | 1 16 4 3 | 85 72 | (-) 3642 | -0.007684 | | 1 1 1 1 | 1 19 4 3 | 85 75 | (-) 3645 | 0.006617 | | 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | -0.010088 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.017571 | | 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | -0.019795 | | 1 1 1 1 | 10 1 4 4 | 94 85 | (-) 4456 | 0.011536 | | 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | -0.016743 | | 1 1 1 1 | 13 1 4 4 | 97 85 | (-) 4741 | -0.009982 | | 1 1 1 1 | 14 1 4 4 | 98 85 | (-) 4838 | 0.016248 | | 1 1 1 1 | 15 1 4 4 | 99 85 | (-) 4936 | 0.022074 | | 1 1 1 1 | 20 1 4 4 | 104 85 | (-) 5441 | 0.007005 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.006819 | | 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | 0.008248 | | 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | 0.006701 | | 1 1 1 1 | 14 2 4 4 | 98 86 | (-) 4839 | -0.006811 | | 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | -0.009041 | | 1 1 1 1 | 8 3 4 4 | 92 87 | (-) 4273 | -0.006142 | | 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | -0.005713 | | 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | 0.007201 | | 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | 0.005191 | | 1 1 1 1 | 15 4 4 4 | 99 88 | (-) 4939 | -0.005818 | | 2 1 2 1 | 10 1 1 3 | 122 57 | (-) 7438 | -0.010020 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.009607 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.011640 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.015111 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.018335 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.020343 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.024459 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | 0.015159 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | 0.018254 | | 2 1 2 1 | 7 1 1 4 | 119 85 | (+) 7106 | 0.012226 | | 2 1 2 1 | 7 1 1 4 | 119 85 | (-) 7106 | 0.015619 | | 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | -0.010061 | | 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | -0.011790 | | 2 1 2 1 | 9 1 1 4 | 121 85 | (+) 7345 | 0.018410 | | 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.022492 | | 2 1 2 1 | 11 1 1 4 | 123 85 | (+) 7588 | 0.005608 | | 2 1 2 1 | 11 1 1 4 | 123 85 | (-) 7588 | 0.006351 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | -0.005293 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | -0.007540 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | 0.007999 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | 0.010325 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | -0.005614 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | -0.007420 | | 2 1 2 1 | 7 2 1 4 | 119 86 | (-) 7107 | -0.006631 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | -0.007697 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | -0.009529 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | 0.005719 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | -0.005399 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | -0.006428 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | 0.005429 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | 0.006370 | | 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | 0.005786 | | 2 1 2 1 | 3 4 1 4 | 115 88 | (-) 6643 | 0.006498 | | 2 1 2 1 | 9 4 1 4 | 121 88 | (-) 7348 | -0.005815 | | 3 1 3 1 | 10 1 1 3 | 137 57 | (-) 9373 | -0.010020 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.009607 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.011640 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.015111 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.018335 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.020343 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.024459 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | 0.015159 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | 0.018254 | | 3 1 3 1 | 7 1 1 4 | 134 85 | (+) 8996 | 0.012226 | | 3 1 3 1 | 7 1 1 4 | 134 85 | (-) 8996 | 0.015619 | | 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | -0.010061 | | 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | -0.011790 | | 3 1 3 1 | 9 1 1 4 | 136 85 | (+) 9265 | 0.018410 | | 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.022492 | | 3 1 3 1 | 11 1 1 4 | 138 85 | (+) 9538 | 0.005608 | | 3 1 3 1 | 11 1 1 4 | 138 85 | (-) 9538 | 0.006351 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | -0.005293 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | -0.007540 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | 0.007999 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | 0.010325 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | -0.005614 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | -0.007420 | | 3 1 3 1 | 7 2 1 4 | 134 86 | (-) 8997 | -0.006631 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | -0.007697 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | -0.009529 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | 0.005719 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | -0.005399 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | -0.006428 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | 0.005429 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | 0.006370 | | 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | 0.005786 | | 3 1 3 1 | 3 4 1 4 | 130 88 | (-) 8473 | 0.006498 | | 3 1 3 1 | 9 4 1 4 | 136 88 | (-) 9268 | -0.005815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198347 Printed all double excitations greater than 0.005132 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6531 % Double Excitation Contribution (+/-): 0.4883 % / 0.8587 % ||T1||/||T2|| : 8.5582 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 | 113 | | 0.551663 | | 2 2 | 2 1 | 114 | | -0.368997 | | 3 3 | 1 1 | 128 | | 0.551663 | | 3 3 | 2 1 | 129 | | -0.368997 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.005672 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.005595 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | 0.005312 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.008499 | | 2 1 2 1 | 2 13 1 3 | 114 69 | (-) 6510 | 0.005409 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.005102 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.005576 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.008101 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.008976 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | 0.004966 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.004976 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.008810 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.009700 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.006358 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.006844 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.004980 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.005670 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.006528 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.007422 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (+) 6537 | 0.005023 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | -0.005434 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | 0.005134 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.006947 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.008254 | | 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | 0.004935 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.008697 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.010192 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | -0.006319 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.007191 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.005672 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.005595 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | 0.005312 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.008499 | | 3 1 3 1 | 2 13 1 3 | 129 69 | (-) 8325 | 0.005409 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.005102 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.005576 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.008101 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.008976 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | 0.004966 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | -0.004976 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.008810 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.009700 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.006358 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.006844 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.004980 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.005670 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.006528 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.007422 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (+) 8352 | 0.005023 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | -0.005434 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | 0.005134 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.006947 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.008254 | | 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | 0.004935 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.008697 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.010192 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | -0.006319 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | 0.007191 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.008286 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.017513 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.012243 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.011576 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.009067 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.019004 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.008933 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.006824 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.007535 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.006339 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.011723 | | 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | 0.005428 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.013306 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.014470 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.006609 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.015554 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.013891 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.010704 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.009526 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.007791 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.008926 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.005897 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.006769 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.012171 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.014440 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.014470 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.006609 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.014034 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.011344 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.007021 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.009372 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | -0.005376 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | -0.005203 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | -0.005764 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | 0.004857 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | 0.004851 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007485 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.008720 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.015554 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.013891 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.011344 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.007021 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.007970 | | 3 2 3 2 | 4 3 1 1 | 131 115 | (+) 8630 | 0.004736 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.010704 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.009526 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.009372 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | 0.005376 | | 3 2 3 2 | 3 4 1 1 | 130 116 | (+) 8501 | 0.004736 | | 3 2 3 2 | 4 4 1 1 | 131 116 | (+) 8631 | -0.005498 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | 0.007791 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | -0.008926 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | -0.005203 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | 0.005764 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.005897 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.006769 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | 0.004857 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | -0.004851 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.012171 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.014440 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007485 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.008720 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.008286 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.017513 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.012243 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | 0.011576 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.009067 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.019004 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.008933 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | -0.006824 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | -0.007535 | | 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.006339 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.011723 | | 3 3 3 3 | 9 3 1 1 | 136 130 | (-) 9310 | 0.005428 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006391 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.006940 | | 1 2 2 1 | 17 2 1 3 | 77 32 | (-) 13111 | 0.004691 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.006940 | | 4 2 3 1 | 4 2 1 3 | 92 32 | (-) 14371 | -0.004691 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.006391 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.006940 | | 4 3 2 1 | 4 2 1 3 | 64 32 | (-) 16666 | -0.004691 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.006940 | | 1 3 3 1 | 17 2 1 3 | 83 32 | (-) 18053 | -0.004691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.198649 Printed all double excitations greater than 0.004642 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5553 % Double Excitation Contribution (+/-): 0.3267 % / 1.1180 % ||T1||/||T2|| : 8.2594 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 | 113 | | 0.573351 | | 2 2 | 2 1 | 114 | | -0.356527 | | 3 3 | 1 1 | 128 | | -0.573351 | | 3 3 | 2 1 | 129 | | 0.356527 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.006090 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.005994 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | 0.005392 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.008961 | | 2 1 2 1 | 2 13 1 3 | 114 69 | (-) 6510 | 0.005400 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.005070 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.005867 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.008191 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.009656 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.005209 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.008834 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.010232 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.005750 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.006859 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.005052 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.005954 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.006683 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.007788 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | -0.005390 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | 0.005400 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.007128 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.008629 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.008890 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.010644 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | -0.005912 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.007036 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | 0.006090 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | -0.005994 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | -0.005392 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.008961 | | 3 1 3 1 | 2 13 1 3 | 129 69 | (-) 8325 | -0.005400 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.005070 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.005867 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.008191 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.009656 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.005209 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.008834 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.010232 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.005750 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.006859 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | -0.005052 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | 0.005954 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.006683 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.007788 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.005390 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | -0.005400 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.007128 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.008629 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.008890 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.010644 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.005912 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.007036 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.009055 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.018713 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.013010 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.012155 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.009496 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.019876 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.009100 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.006873 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.007447 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.006247 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.011447 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | -0.015902 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.006267 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.017080 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.012833 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.018631 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.008627 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.012958 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.007957 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.009692 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.005824 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.007482 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.012508 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.015341 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | -0.006267 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | 0.017080 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | -0.015802 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.006157 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.012712 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | -0.010476 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | -0.004936 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | -0.006034 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | 0.005557 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.006972 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.008802 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.012833 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.018631 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.006157 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.012712 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (-) 8500 | -0.008360 | | 3 2 3 2 | 4 3 1 1 | 131 115 | (-) 8630 | 0.005053 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.008627 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.012958 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.010476 | | 3 2 3 2 | 3 4 1 1 | 130 116 | (-) 8501 | 0.005053 | | 3 2 3 2 | 4 4 1 1 | 131 116 | (-) 8631 | -0.005859 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.007957 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.009692 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | 0.004936 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.006034 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | 0.005824 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | -0.007482 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | 0.005557 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | -0.012508 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | 0.015341 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | 0.006972 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | -0.008802 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | -0.009055 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.018713 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.013010 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.012155 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | 0.009496 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | -0.019876 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.009100 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.006873 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.007447 | | 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | -0.006247 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | 0.011447 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006658 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007219 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007107 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006658 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.007107 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | -0.007219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.198550 Printed all double excitations greater than 0.004808 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 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 0.2650718469 7.2129718684 2 0.3380141235 9.1978321824 3 0.3469427596 9.4407927299 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.013231780430971 @@ 2 2 -106.940289503820210 @@ 2 3 -106.931360867714318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2078 % Double Excitation Contribution : 4.7922 % ||T1||/||T2|| : 4.4573 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 | 61 | | 0.849647 | | 1 2 | 2 1 | 62 | | -0.341543 | | 1 2 | 3 1 | 63 | | 0.232237 | | 1 2 | 4 1 | 64 | | -0.217123 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.048546 | | 2 1 1 1 | 8 9 1 4 | 8 93 | 8656 | 0.044320 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.047120 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.061925 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | 0.046615 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.058577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.195149 Printed all double excitations greater than 0.043782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4577 % Double Excitation Contribution : 4.5423 % ||T1||/||T2|| : 4.5843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.811553 | | 2 1 | 2 4 | 47 | | -0.487370 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.048815 | | 2 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.043904 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.047293 | | 2 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.043418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.195405 Printed all double excitations greater than 0.042625 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3942 % Double Excitation Contribution : 4.6058 % ||T1||/||T2|| : 4.5510 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 | 61 | | 0.280083 | | 1 2 | 2 1 | 62 | | 0.790988 | | 1 2 | 3 1 | 63 | | 0.389895 | | 1 2 | 4 1 | 64 | | 0.200273 | | 1 2 | 6 1 | 66 | | -0.214901 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.060288 | | 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.057481 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.046484 | | 2 1 1 1 | 11 10 4 4 | 56 94 | 8798 | 0.044134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.195340 Printed all double excitations greater than 0.042922 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 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 0.2623028631 7.1376239879 2 0.3356339509 9.1330643924 3 0.3433242468 9.3423279886 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.016000764171551 @@ 2 2 -106.942669676380547 @@ 2 3 -106.934979380485387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4341 % Double Excitation Contribution (+/-): 0.3915 % / 1.1744 % ||T1||/||T2|| : 7.9284 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 | 61 | | 0.849069 | | 1 2 | 2 1 | 62 | | -0.365967 | | 1 2 | 3 1 | 63 | | 0.226020 | | 1 2 | 4 1 | 64 | | -0.242354 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.030198 | | 1 1 2 1 | 27 8 1 4 | 87 92 | (-) 8641 | -0.029045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198428 Printed all double excitations greater than 0.025028 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4469 % Double Excitation Contribution (+/-): 0.4390 % / 1.1141 % ||T1||/||T2|| : 7.9617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.809972 | | 2 1 | 2 4 | 47 | | -0.506936 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 19 3 2 | 36 47 | (-) 4360 | -0.008768 | | 2 1 1 1 | 8 19 3 2 | 38 47 | (-) 4362 | -0.006759 | | 2 1 1 1 | 13 19 4 2 | 58 47 | (-) 4382 | 0.009605 | | 2 1 1 1 | 12 21 1 2 | 12 49 | (-) 4524 | -0.005982 | | 2 1 1 1 | 12 21 2 2 | 27 49 | (-) 4539 | -0.005984 | | 2 1 1 1 | 13 13 4 3 | 58 69 | (-) 6450 | 0.006194 | | 2 1 1 1 | 15 13 4 3 | 60 69 | (+) 6452 | 0.006031 | | 2 1 1 1 | 15 13 4 3 | 60 69 | (-) 6452 | -0.009093 | | 2 1 1 1 | 1 14 1 3 | 1 70 | (-) 6487 | 0.010834 | | 2 1 1 1 | 2 14 1 3 | 2 70 | (-) 6488 | -0.015689 | | 2 1 1 1 | 3 14 1 3 | 3 70 | (-) 6489 | -0.020163 | | 2 1 1 1 | 8 14 1 3 | 8 70 | (-) 6494 | -0.006522 | | 2 1 1 1 | 2 14 2 3 | 17 70 | (-) 6503 | 0.009932 | | 2 1 1 1 | 3 14 2 3 | 18 70 | (+) 6504 | 0.008797 | | 2 1 1 1 | 3 14 2 3 | 18 70 | (-) 6504 | -0.016345 | | 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | -0.018426 | | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.023706 | | 2 1 1 1 | 5 14 2 3 | 20 70 | (+) 6506 | 0.012237 | | 2 1 1 1 | 5 14 2 3 | 20 70 | (-) 6506 | -0.016144 | | 2 1 1 1 | 8 14 2 3 | 23 70 | (+) 6509 | 0.011964 | | 2 1 1 1 | 8 14 2 3 | 23 70 | (-) 6509 | -0.014966 | | 2 1 1 1 | 9 14 2 3 | 24 70 | (+) 6510 | -0.008509 | | 2 1 1 1 | 9 14 2 3 | 24 70 | (-) 6510 | 0.010228 | | 2 1 1 1 | 10 14 2 3 | 25 70 | (+) 6511 | 0.018156 | | 2 1 1 1 | 10 14 2 3 | 25 70 | (-) 6511 | -0.021745 | | 2 1 1 1 | 12 14 2 3 | 27 70 | (+) 6513 | 0.005348 | | 2 1 1 1 | 12 14 2 3 | 27 70 | (-) 6513 | -0.005896 | | 2 1 1 1 | 2 14 3 3 | 32 70 | (+) 6518 | -0.009568 | | 2 1 1 1 | 2 14 3 3 | 32 70 | (-) 6518 | 0.011040 | | 2 1 1 1 | 3 14 3 3 | 33 70 | (+) 6519 | 0.014545 | | 2 1 1 1 | 3 14 3 3 | 33 70 | (-) 6519 | -0.016851 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.020095 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.023670 | | 2 1 1 1 | 5 14 3 3 | 35 70 | (+) 6521 | 0.013658 | | 2 1 1 1 | 5 14 3 3 | 35 70 | (-) 6521 | -0.016157 | | 2 1 1 1 | 8 14 3 3 | 38 70 | (+) 6524 | 0.011723 | | 2 1 1 1 | 8 14 3 3 | 38 70 | (-) 6524 | -0.014773 | | 2 1 1 1 | 9 14 3 3 | 39 70 | (+) 6525 | -0.008556 | | 2 1 1 1 | 9 14 3 3 | 39 70 | (-) 6525 | 0.010199 | | 2 1 1 1 | 10 14 3 3 | 40 70 | (+) 6526 | 0.018035 | | 2 1 1 1 | 10 14 3 3 | 40 70 | (-) 6526 | -0.021681 | | 2 1 1 1 | 12 14 3 3 | 42 70 | (+) 6528 | 0.005249 | | 2 1 1 1 | 12 14 3 3 | 42 70 | (-) 6528 | -0.005897 | | 2 1 1 1 | 14 15 1 3 | 14 71 | (-) 6594 | 0.005424 | | 2 1 1 1 | 1 15 2 3 | 16 71 | (-) 6596 | -0.005590 | | 2 1 1 1 | 6 15 2 3 | 21 71 | (+) 6601 | -0.006203 | | 2 1 1 1 | 6 15 2 3 | 21 71 | (-) 6601 | 0.007031 | | 2 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.006140 | | 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.009876 | | 2 1 1 1 | 14 15 3 3 | 44 71 | (-) 6624 | -0.011928 | | 2 1 1 1 | 1 15 4 3 | 46 71 | (-) 6626 | 0.006625 | | 2 1 1 1 | 3 15 4 3 | 48 71 | (-) 6628 | -0.010028 | | 2 1 1 1 | 4 15 4 3 | 49 71 | (-) 6629 | -0.005201 | | 2 1 1 1 | 5 15 4 3 | 50 71 | (-) 6630 | 0.009115 | | 2 1 1 1 | 6 15 4 3 | 51 71 | (-) 6631 | 0.013116 | | 2 1 1 1 | 6 17 2 3 | 21 73 | (-) 6789 | 0.005109 | | 2 1 1 1 | 6 17 3 3 | 36 73 | (-) 6804 | 0.005475 | | 1 1 2 1 | 13 19 1 2 | 73 47 | (-) 4397 | 0.009604 | | 1 1 2 1 | 24 20 1 2 | 84 48 | (-) 4502 | 0.005436 | | 1 1 2 1 | 2 13 1 3 | 62 69 | (+) 6454 | -0.005928 | | 1 1 2 1 | 2 13 1 3 | 62 69 | (-) 6454 | 0.008537 | | 1 1 2 1 | 7 13 1 3 | 67 69 | (+) 6459 | 0.010097 | | 1 1 2 1 | 7 13 1 3 | 67 69 | (-) 6459 | -0.011699 | | 1 1 2 1 | 9 13 1 3 | 69 69 | (+) 6461 | 0.005071 | | 1 1 2 1 | 10 13 1 3 | 70 69 | (-) 6462 | -0.007587 | | 1 1 2 1 | 12 13 1 3 | 72 69 | (+) 6464 | -0.006165 | | 1 1 2 1 | 13 13 1 3 | 73 69 | (-) 6465 | 0.006212 | | 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | 0.009886 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.017274 | | 1 1 2 1 | 5 15 1 3 | 65 71 | (-) 6645 | -0.004991 | | 1 1 2 1 | 6 15 1 3 | 66 71 | (-) 6646 | 0.010191 | | 1 1 2 1 | 7 15 1 3 | 67 71 | (+) 6647 | 0.009130 | | 1 1 2 1 | 7 15 1 3 | 67 71 | (-) 6647 | -0.013960 | | 1 1 2 1 | 8 15 1 3 | 68 71 | (+) 6648 | -0.006837 | | 1 1 2 1 | 8 15 1 3 | 68 71 | (-) 6648 | 0.011273 | | 1 1 2 1 | 11 15 1 3 | 71 71 | (+) 6651 | -0.007585 | | 1 1 2 1 | 11 15 1 3 | 71 71 | (-) 6651 | 0.009339 | | 1 1 2 1 | 12 15 1 3 | 72 71 | (+) 6652 | 0.006076 | | 1 1 2 1 | 12 15 1 3 | 72 71 | (-) 6652 | -0.007347 | | 1 1 2 1 | 13 15 1 3 | 73 71 | (+) 6653 | -0.010301 | | 1 1 2 1 | 13 15 1 3 | 73 71 | (-) 6653 | 0.012447 | | 1 1 2 1 | 20 15 1 3 | 80 71 | (+) 6660 | 0.005810 | | 1 1 2 1 | 20 15 1 3 | 80 71 | (-) 6660 | -0.006868 | | 1 1 2 1 | 21 15 1 3 | 81 71 | (+) 6661 | -0.009373 | | 1 1 2 1 | 21 15 1 3 | 81 71 | (-) 6661 | 0.010994 | | 1 1 2 1 | 22 15 1 3 | 82 71 | (+) 6662 | 0.011730 | | 1 1 2 1 | 22 15 1 3 | 82 71 | (-) 6662 | -0.014127 | | 1 1 2 1 | 23 15 1 3 | 83 71 | (+) 6663 | -0.009520 | | 1 1 2 1 | 23 15 1 3 | 83 71 | (-) 6663 | 0.011155 | | 1 1 2 1 | 26 15 1 3 | 86 71 | (+) 6666 | -0.007203 | | 1 1 2 1 | 26 15 1 3 | 86 71 | (-) 6666 | 0.009106 | | 1 1 2 1 | 27 15 1 3 | 87 71 | (+) 6667 | 0.006260 | | 1 1 2 1 | 27 15 1 3 | 87 71 | (-) 6667 | -0.007228 | | 1 1 2 1 | 28 15 1 3 | 88 71 | (+) 6668 | -0.010162 | | 1 1 2 1 | 28 15 1 3 | 88 71 | (-) 6668 | 0.012454 | | 4 1 3 1 | 2 13 1 3 | 90 69 | (-) 6482 | 0.018407 | | 4 1 3 1 | 4 13 1 3 | 92 69 | (-) 6484 | -0.011472 | | 4 1 3 1 | 6 13 1 3 | 94 69 | (-) 6486 | 0.015098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.198441 Printed all double excitations greater than 0.004985 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4883 % Double Excitation Contribution (+/-): 0.3746 % / 1.1371 % ||T1||/||T2|| : 8.0715 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 | 61 | | 0.320819 | | 1 2 | 2 1 | 62 | | 0.773229 | | 1 2 | 3 1 | 63 | | 0.397135 | | 1 2 | 4 1 | 64 | | 0.223075 | | 1 2 | 6 1 | 66 | | -0.243529 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.027465 | | 2 1 1 1 | 11 10 3 4 | 41 94 | (-) 8783 | -0.027744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198483 Printed all double excitations greater than 0.024590 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 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 0.2650718469 7.2129718684 2 0.3380141235 9.1978321824 3 0.3469427596 9.4407927299 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.013231780430971 @@ 3 2 -106.940289503820210 @@ 3 3 -106.931360867714318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2078 % Double Excitation Contribution : 4.7922 % ||T1||/||T2|| : 4.4573 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 | 67 | | 0.849647 | | 1 3 | 2 1 | 68 | | -0.341543 | | 1 3 | 3 1 | 69 | | 0.232237 | | 1 3 | 4 1 | 70 | | -0.217123 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.047120 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.061925 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | 0.046615 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.058577 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.048546 | | 1 1 3 1 | 27 17 1 4 | 93 101 | 9493 | 0.044320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.195149 Printed all double excitations greater than 0.043782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4577 % Double Excitation Contribution : 4.5423 % ||T1||/||T2|| : 4.5843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.811553 | | 3 1 | 2 4 | 47 | | -0.487370 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.047293 | | 3 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.043418 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.048815 | | 3 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.043904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.195405 Printed all double excitations greater than 0.042625 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3942 % Double Excitation Contribution : 4.6058 % ||T1||/||T2|| : 4.5510 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 | 67 | | 0.280083 | | 1 3 | 2 1 | 68 | | 0.790988 | | 1 3 | 3 1 | 69 | | 0.389895 | | 1 3 | 4 1 | 70 | | 0.200273 | | 1 3 | 6 1 | 72 | | -0.214901 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.046484 | | 3 1 1 1 | 2 19 4 4 | 47 103 | 9635 | 0.044134 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.060288 | | 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.057481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.195340 Printed all double excitations greater than 0.042922 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 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 0.2623028631 7.1376239879 2 0.3356339509 9.1330643924 3 0.3433242468 9.3423279886 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.016000764171551 @@ 3 2 -106.942669676380547 @@ 3 3 -106.934979380485387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4341 % Double Excitation Contribution (+/-): 0.3915 % / 1.1744 % ||T1||/||T2|| : 7.9284 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 | 67 | | 0.849069 | | 1 3 | 2 1 | 68 | | -0.365967 | | 1 3 | 3 1 | 69 | | 0.226020 | | 1 3 | 4 1 | 70 | | -0.242354 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.030198 | | 3 1 1 1 | 14 18 1 4 | 14 102 | (-) 9508 | -0.029045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198428 Printed all double excitations greater than 0.025028 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4469 % Double Excitation Contribution (+/-): 0.4390 % / 1.1141 % ||T1||/||T2|| : 7.9617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.809972 | | 3 1 | 2 4 | 47 | | -0.506936 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 19 3 2 | 36 47 | (-) 4360 | -0.008768 | | 3 1 1 1 | 8 19 3 2 | 38 47 | (-) 4362 | -0.006759 | | 3 1 1 1 | 13 19 4 2 | 58 47 | (-) 4382 | 0.009604 | | 3 1 1 1 | 12 21 1 2 | 12 49 | (-) 4524 | -0.005984 | | 3 1 1 1 | 12 21 2 2 | 27 49 | (-) 4539 | -0.005982 | | 3 1 1 1 | 13 13 4 3 | 58 69 | (-) 6450 | 0.006194 | | 3 1 1 1 | 15 13 4 3 | 60 69 | (+) 6452 | 0.006031 | | 3 1 1 1 | 15 13 4 3 | 60 69 | (-) 6452 | -0.009093 | | 3 1 1 1 | 1 14 1 3 | 1 70 | (-) 6487 | 0.010834 | | 3 1 1 1 | 2 14 1 3 | 2 70 | (-) 6488 | -0.015689 | | 3 1 1 1 | 3 14 1 3 | 3 70 | (-) 6489 | -0.020163 | | 3 1 1 1 | 8 14 1 3 | 8 70 | (-) 6494 | -0.006522 | | 3 1 1 1 | 2 14 2 3 | 17 70 | (-) 6503 | 0.011040 | | 3 1 1 1 | 3 14 2 3 | 18 70 | (-) 6504 | -0.016851 | | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.023670 | | 3 1 1 1 | 5 14 2 3 | 20 70 | (-) 6506 | -0.016157 | | 3 1 1 1 | 8 14 2 3 | 23 70 | (-) 6509 | -0.014773 | | 3 1 1 1 | 9 14 2 3 | 24 70 | (-) 6510 | 0.010199 | | 3 1 1 1 | 10 14 2 3 | 25 70 | (-) 6511 | -0.021681 | | 3 1 1 1 | 12 14 2 3 | 27 70 | (-) 6513 | -0.005897 | | 3 1 1 1 | 2 14 3 3 | 32 70 | (-) 6518 | 0.009932 | | 3 1 1 1 | 3 14 3 3 | 33 70 | (+) 6519 | 0.008797 | | 3 1 1 1 | 3 14 3 3 | 33 70 | (-) 6519 | -0.016345 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.018426 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.023706 | | 3 1 1 1 | 5 14 3 3 | 35 70 | (+) 6521 | 0.012237 | | 3 1 1 1 | 5 14 3 3 | 35 70 | (-) 6521 | -0.016144 | | 3 1 1 1 | 8 14 3 3 | 38 70 | (+) 6524 | 0.011964 | | 3 1 1 1 | 8 14 3 3 | 38 70 | (-) 6524 | -0.014966 | | 3 1 1 1 | 9 14 3 3 | 39 70 | (+) 6525 | -0.008509 | | 3 1 1 1 | 9 14 3 3 | 39 70 | (-) 6525 | 0.010228 | | 3 1 1 1 | 10 14 3 3 | 40 70 | (+) 6526 | 0.018156 | | 3 1 1 1 | 10 14 3 3 | 40 70 | (-) 6526 | -0.021745 | | 3 1 1 1 | 12 14 3 3 | 42 70 | (+) 6528 | 0.005348 | | 3 1 1 1 | 12 14 3 3 | 42 70 | (-) 6528 | -0.005896 | | 3 1 1 1 | 14 15 1 3 | 14 71 | (-) 6594 | 0.005424 | | 3 1 1 1 | 1 15 2 3 | 16 71 | (-) 6596 | -0.005590 | | 3 1 1 1 | 6 15 2 3 | 21 71 | (+) 6601 | -0.006203 | | 3 1 1 1 | 6 15 2 3 | 21 71 | (-) 6601 | 0.007031 | | 3 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.006140 | | 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.009876 | | 3 1 1 1 | 14 15 3 3 | 44 71 | (-) 6624 | -0.011928 | | 3 1 1 1 | 1 15 4 3 | 46 71 | (-) 6626 | 0.006625 | | 3 1 1 1 | 3 15 4 3 | 48 71 | (-) 6628 | -0.010028 | | 3 1 1 1 | 4 15 4 3 | 49 71 | (-) 6629 | -0.005201 | | 3 1 1 1 | 5 15 4 3 | 50 71 | (-) 6630 | 0.009115 | | 3 1 1 1 | 6 15 4 3 | 51 71 | (-) 6631 | 0.013116 | | 3 1 1 1 | 6 17 2 3 | 21 73 | (-) 6789 | 0.005475 | | 3 1 1 1 | 6 17 3 3 | 36 73 | (-) 6804 | 0.005109 | | 4 1 2 1 | 2 13 1 3 | 62 69 | (+) 6454 | -0.005928 | | 4 1 2 1 | 2 13 1 3 | 62 69 | (-) 6454 | 0.008537 | | 4 1 2 1 | 5 15 1 3 | 65 71 | (-) 6645 | -0.006868 | | 4 1 2 1 | 6 15 1 3 | 66 71 | (-) 6646 | 0.010994 | | 1 1 3 1 | 7 19 1 2 | 73 47 | (-) 4397 | 0.009605 | | 1 1 3 1 | 18 20 1 2 | 84 48 | (-) 4502 | 0.005436 | | 1 1 3 1 | 1 13 1 3 | 67 69 | (+) 6459 | 0.010097 | | 1 1 3 1 | 1 13 1 3 | 67 69 | (-) 6459 | -0.011699 | | 1 1 3 1 | 3 13 1 3 | 69 69 | (+) 6461 | 0.005071 | | 1 1 3 1 | 4 13 1 3 | 70 69 | (-) 6462 | -0.007587 | | 1 1 3 1 | 6 13 1 3 | 72 69 | (+) 6464 | -0.006165 | | 1 1 3 1 | 7 13 1 3 | 73 69 | (-) 6465 | 0.006212 | | 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | 0.009886 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.017274 | | 1 1 3 1 | 24 13 1 3 | 90 69 | (-) 6482 | 0.018407 | | 1 1 3 1 | 26 13 1 3 | 92 69 | (-) 6484 | -0.011472 | | 1 1 3 1 | 28 13 1 3 | 94 69 | (-) 6486 | 0.015098 | | 1 1 3 1 | 1 15 1 3 | 67 71 | (-) 6647 | -0.014127 | | 1 1 3 1 | 2 15 1 3 | 68 71 | (-) 6648 | 0.011155 | | 1 1 3 1 | 5 15 1 3 | 71 71 | (-) 6651 | 0.009106 | | 1 1 3 1 | 6 15 1 3 | 72 71 | (-) 6652 | -0.007228 | | 1 1 3 1 | 7 15 1 3 | 73 71 | (-) 6653 | 0.012454 | | 1 1 3 1 | 14 15 1 3 | 80 71 | (-) 6660 | -0.004991 | | 1 1 3 1 | 15 15 1 3 | 81 71 | (-) 6661 | 0.010191 | | 1 1 3 1 | 16 15 1 3 | 82 71 | (+) 6662 | 0.009130 | | 1 1 3 1 | 16 15 1 3 | 82 71 | (-) 6662 | -0.013960 | | 1 1 3 1 | 17 15 1 3 | 83 71 | (+) 6663 | -0.006837 | | 1 1 3 1 | 17 15 1 3 | 83 71 | (-) 6663 | 0.011273 | | 1 1 3 1 | 20 15 1 3 | 86 71 | (+) 6666 | -0.007585 | | 1 1 3 1 | 20 15 1 3 | 86 71 | (-) 6666 | 0.009339 | | 1 1 3 1 | 21 15 1 3 | 87 71 | (+) 6667 | 0.006076 | | 1 1 3 1 | 21 15 1 3 | 87 71 | (-) 6667 | -0.007347 | | 1 1 3 1 | 22 15 1 3 | 88 71 | (+) 6668 | -0.010301 | | 1 1 3 1 | 22 15 1 3 | 88 71 | (-) 6668 | 0.012447 | | 4 2 1 1 | 2 15 4 3 | 20 45 | (+) 15744 | -0.005810 | | 4 2 1 1 | 3 15 4 3 | 21 45 | (+) 15745 | 0.009373 | | 4 2 1 1 | 4 15 4 3 | 22 45 | (+) 15746 | -0.011730 | | 4 2 1 1 | 5 15 4 3 | 23 45 | (+) 15747 | 0.009520 | | 3 2 2 1 | 10 13 1 3 | 34 43 | (+) 15650 | 0.009568 | | 3 2 2 1 | 11 13 1 3 | 35 43 | (+) 15651 | -0.014545 | | 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.020095 | | 3 2 2 1 | 13 13 1 3 | 37 43 | (+) 15653 | -0.013658 | | 3 2 2 1 | 2 15 1 3 | 26 45 | (+) 15750 | 0.007203 | | 3 2 2 1 | 3 15 1 3 | 27 45 | (+) 15751 | -0.006260 | | 3 2 2 1 | 4 15 1 3 | 28 45 | (+) 15752 | 0.010162 | | 2 2 3 1 | 1 13 1 3 | 40 43 | (+) 15656 | -0.011723 | | 2 2 3 1 | 2 13 1 3 | 41 43 | (+) 15657 | 0.008556 | | 2 2 3 1 | 3 13 1 3 | 42 43 | (+) 15658 | -0.018035 | | 2 2 3 1 | 5 13 1 3 | 44 43 | (+) 15660 | -0.005249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.198441 Printed all double excitations greater than 0.004985 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4883 % Double Excitation Contribution (+/-): 0.3746 % / 1.1371 % ||T1||/||T2|| : 8.0715 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 | 67 | | 0.320819 | | 1 3 | 2 1 | 68 | | 0.773229 | | 1 3 | 3 1 | 69 | | 0.397135 | | 1 3 | 4 1 | 70 | | 0.223075 | | 1 3 | 6 1 | 72 | | -0.243529 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.027465 | | 4 1 2 1 | 2 19 1 4 | 62 103 | (-) 9650 | -0.027744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198483 Printed all double excitations greater than 0.024590 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 16558 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 0.3285534755 8.9403948559 2 0.3298772621 8.9764169207 3 0.4099833804 11.1562152838 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.949750151778275 @@ 4 2 -106.948426365215937 @@ 4 3 -106.868320246899316 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1898 % Double Excitation Contribution : 4.8102 % ||T1||/||T2|| : 4.4485 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 | 40 | | 0.577405 | | 2 3 | 2 1 | 41 | | -0.339339 | | 3 2 | 1 1 | 25 | | 0.577406 | | 3 2 | 2 1 | 26 | | -0.339340 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.013431 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | -0.013431 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.014538 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.014408 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | 0.014408 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.014538 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.012274 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.012083 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.018042 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.021146 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.031225 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.042611 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.029830 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.024649 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.019544 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.040150 | | 4 1 1 1 | 3 10 4 3 | 21 66 | 12367 | 0.009394 | | 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | -0.010248 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.009780 | | 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | 0.012883 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.013035 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.017664 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.020246 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.016446 | | 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | -0.011694 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.010259 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.016589 | | 4 1 1 1 | 4 21 2 4 | 10 105 | 14462 | -0.011738 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.019382 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.020493 | | 4 1 1 1 | 4 21 3 4 | 16 105 | 14468 | 0.011957 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.015601 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.010900 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.017351 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.021346 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | 0.024649 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.019544 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.040150 | | 4 1 1 1 | 6 22 1 4 | 6 106 | 14512 | 0.009394 | | 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | -0.013251 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.013035 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.017664 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.020246 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.016446 | | 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | -0.011694 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.010259 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.016589 | | 4 1 1 1 | 6 27 2 4 | 12 111 | 14788 | -0.010258 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.018324 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.026119 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.034778 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.023959 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.019616 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.014869 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.030911 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.010157 | | 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | -0.009048 | | 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | -0.013251 | | 3 1 2 1 | 3 15 1 3 | 27 71 | 12643 | -0.010258 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.012274 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.018324 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.026119 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.034778 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.023959 | | 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | -0.010248 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.014127 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.020003 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.024659 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.019176 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | -0.014400 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.012650 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.021988 | | 2 1 3 1 | 1 9 1 3 | 40 65 | 12332 | -0.011738 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.019382 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.020493 | | 2 1 3 1 | 7 9 1 3 | 46 65 | 12338 | 0.011957 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.015601 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.010900 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.017351 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.021346 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.014128 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.020003 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.024659 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.019177 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.014400 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.012650 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.021988 | | 2 1 3 1 | 3 15 1 3 | 42 71 | 12658 | -0.009185 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.012083 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.018042 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | 0.019616 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.014869 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.030911 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.021146 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.031225 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.042611 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.029830 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.009780 | | 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | 0.012883 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.010157 | | 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | -0.009048 | | 2 1 3 1 | 12 26 1 4 | 51 110 | 14773 | -0.009185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.195131 Printed all double excitations greater than 0.008773 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4342 % Double Excitation Contribution : 4.5658 % ||T1||/||T2|| : 4.5719 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 | 40 | | 0.579359 | | 2 3 | 2 1 | 41 | | -0.338002 | | 3 2 | 1 1 | 25 | | -0.579362 | | 3 2 | 2 1 | 26 | | 0.338003 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013482 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | -0.013482 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.014611 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014611 | | 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.008659 | | 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | 0.008659 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | 0.014611 | | 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | -0.008659 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.014611 | | 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | -0.008659 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | 0.008597 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.012291 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.012086 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.018095 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.018103 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.029466 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.041952 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.029317 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.024562 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.019432 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.040099 | | 4 1 1 1 | 3 10 4 3 | 21 66 | 12367 | -0.009374 | | 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.010200 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.009778 | | 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.012846 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.012567 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.016998 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.019840 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.016048 | | 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | 0.011643 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.010249 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.016658 | | 4 1 1 1 | 4 21 2 4 | 10 105 | 14462 | -0.011767 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.019477 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.020558 | | 4 1 1 1 | 4 21 3 4 | 16 105 | 14468 | 0.012000 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.015664 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.010942 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.017420 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.021431 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | 0.024562 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.019432 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.040099 | | 4 1 1 1 | 6 22 1 4 | 6 106 | 14512 | 0.009374 | | 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | -0.013240 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.012567 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.016998 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.019839 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.016048 | | 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | -0.011642 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.010249 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.016657 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.018103 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.025886 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.034669 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.023902 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.019674 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.014938 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.031088 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.010149 | | 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | 0.009030 | | 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | 0.013240 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.008597 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.012291 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.018103 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.025886 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.034669 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.023902 | | 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | -0.010200 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.008988 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.016998 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.023252 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.018232 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | -0.014082 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.012362 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.021626 | | 2 1 3 1 | 1 9 1 3 | 40 65 | 12332 | 0.011768 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.019477 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.020558 | | 2 1 3 1 | 7 9 1 3 | 46 65 | 12338 | -0.012000 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.015664 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.010942 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.017421 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.021431 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.008988 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.016998 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.023252 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.018232 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.014082 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.012362 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.021626 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.012086 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.018095 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | 0.019674 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.014938 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.031088 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.018103 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.029465 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.041951 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.029317 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.009778 | | 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | 0.012846 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.010149 | | 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | -0.009030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.195381 Printed all double excitations greater than 0.008547 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3132 % Double Excitation Contribution : 4.6868 % ||T1||/||T2|| : 4.5096 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 | 40 | | 0.364690 | | 2 3 | 2 1 | 41 | | 0.560242 | | 3 2 | 1 1 | 25 | | 0.364619 | | 3 2 | 2 1 | 26 | | 0.560133 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 4 3 | 55 32 | 2969 | -0.013022 | | 3 2 1 1 | 2 10 3 4 | 32 55 | 5108 | -0.013025 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.009045 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.009151 | | 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.014115 | | 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | 0.013977 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | 0.009152 | | 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | 0.013979 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.009047 | | 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | 0.014118 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.011783 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.013272 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.016899 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.027196 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.016996 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.015635 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.011406 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.026774 | | 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.017463 | | 4 1 1 1 | 3 12 1 3 | 3 68 | 12457 | 0.008698 | | 4 1 1 1 | 2 12 4 3 | 20 68 | 12474 | -0.011646 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.017818 | | 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.020527 | | 4 1 1 1 | 1 13 1 3 | 1 69 | 12509 | 0.009044 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.013576 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.027874 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.032559 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.025220 | | 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | 0.018962 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.015646 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.029153 | | 4 1 1 1 | 6 18 1 3 | 6 74 | 12784 | 0.011841 | | 4 1 1 1 | 1 18 2 3 | 7 74 | 12785 | -0.010863 | | 4 1 1 1 | 2 18 2 3 | 8 74 | 12786 | 0.010860 | | 4 1 1 1 | 1 18 3 3 | 13 74 | 12791 | 0.009478 | | 4 1 1 1 | 3 18 4 3 | 21 74 | 12799 | 0.011487 | | 4 1 1 1 | 5 18 4 3 | 23 74 | 12801 | 0.010197 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.013692 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.012279 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.009181 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.008837 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.011986 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.013117 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | 0.015638 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.011408 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.026779 | | 4 1 1 1 | 6 23 3 4 | 18 107 | 14578 | 0.011744 | | 4 1 1 1 | 2 23 4 4 | 20 107 | 14580 | -0.011909 | | 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | 0.021525 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | -0.013579 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | 0.027879 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.032565 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.025225 | | 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | 0.018965 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.015650 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | 0.029158 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.011374 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.012706 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.022022 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.012506 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.012177 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.020884 | | 3 1 2 1 | 2 12 1 3 | 26 68 | 12480 | 0.011133 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.015913 | | 3 1 2 1 | 5 12 1 3 | 29 68 | 12483 | -0.009170 | | 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | 0.016321 | | 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | 0.021521 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.011376 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.012708 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.022026 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.012508 | | 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | 0.017467 | | 3 1 2 1 | 3 23 1 4 | 27 107 | 14587 | 0.008700 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | -0.017204 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | 0.032215 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.040395 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.030374 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.023816 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.019880 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | 0.038171 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.013689 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.012276 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.009180 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.008835 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.011984 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.013114 | | 2 1 3 1 | 9 11 1 3 | 48 67 | 12448 | 0.011742 | | 2 1 3 1 | 11 11 1 3 | 50 67 | 12450 | -0.011906 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.017200 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.032209 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.040388 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.030368 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.023812 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.019877 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.038164 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.011785 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | 0.012179 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.020888 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.013274 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.016902 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.027202 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.017000 | | 2 1 3 1 | 5 23 1 4 | 44 107 | 14604 | -0.011649 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.017822 | | 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | -0.020531 | | 2 1 3 1 | 11 23 1 4 | 50 107 | 14610 | 0.011135 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.015916 | | 2 1 3 1 | 14 23 1 4 | 53 107 | 14613 | -0.009172 | | 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | 0.016324 | | 2 1 3 1 | 1 24 1 4 | 40 108 | 14654 | 0.009046 | | 3 2 2 2 | 6 1 1 1 | 30 113 | 14914 | 0.011489 | | 3 2 2 2 | 8 1 1 1 | 32 113 | 14916 | 0.010199 | | 2 2 3 2 | 6 1 1 1 | 45 113 | 14929 | 0.011843 | | 2 2 3 2 | 7 1 1 1 | 46 113 | 14930 | -0.010865 | | 2 2 3 2 | 8 1 1 1 | 47 113 | 14931 | 0.010862 | | 2 2 3 2 | 13 1 1 1 | 52 113 | 14936 | 0.009480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.195257 Printed all double excitations greater than 0.008660 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 33062 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 0.3249240408 8.8416329144 2 0.3293642737 8.9624577959 3 0.4083452144 11.1116385183 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.953379586457828 @@ 4 2 -106.948939353628319 @@ 4 3 -106.869958412937123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5553 % Double Excitation Contribution (+/-): 0.3268 % / 1.1180 % ||T1||/||T2|| : 8.2594 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 | 40 | | 0.573347 | | 2 3 | 2 1 | 41 | | -0.356529 | | 3 2 | 1 1 | 25 | | 0.573348 | | 3 2 | 2 1 | 26 | | -0.356530 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006659 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.006659 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007108 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007220 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007220 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007108 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006091 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.005994 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | 0.005392 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.008960 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.008850 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.014451 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.020668 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.014477 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.012185 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.009663 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.019919 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.005400 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.005210 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.005750 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.006859 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.007097 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.006158 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.009649 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.007906 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.004936 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.006005 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.005253 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.006972 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.008678 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.005069 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.005866 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.008190 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.009655 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.008834 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.010232 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.005053 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.005954 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.006683 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.007788 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.005400 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.007128 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.008630 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.008890 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.010643 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.012185 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.009663 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.019919 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.005913 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.007037 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.006266 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.007097 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.009649 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.007906 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.006005 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.005253 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008678 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.007052 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.006266 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.011685 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.012834 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.016674 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.008627 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.011491 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.007957 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.009662 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.005823 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.007314 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.012508 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.015297 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.005390 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.005913 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.007037 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.006091 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.007052 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.011685 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.016674 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.011491 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.005400 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.008708 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.012162 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.009442 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.007477 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.006551 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.011570 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.005069 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.005866 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.008190 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.009655 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.008834 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.010232 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.005053 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.005954 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.006683 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.007788 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.005400 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.007128 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.008630 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.008890 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.010643 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.008708 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.012162 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.009442 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.007477 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.006551 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.011570 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.005994 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | 0.005392 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.008960 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.009662 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.007314 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.015297 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.008850 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.014451 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.020668 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.014477 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.005210 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.005750 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.006859 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.005390 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.012834 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.006158 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.007957 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.004936 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.005823 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.008627 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.012508 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.006972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.198550 Printed all double excitations greater than 0.004808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4753 % Double Excitation Contribution (+/-): 0.3404 % / 1.1843 % ||T1||/||T2|| : 8.0367 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 | 40 | | 0.587101 | | 2 3 | 2 1 | 41 | | -0.344575 | | 3 2 | 1 1 | 25 | | -0.587101 | | 3 2 | 2 1 | 26 | | 0.344575 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006843 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.006843 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007315 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007315 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007315 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007315 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.006241 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.006146 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | -0.005515 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.009169 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.010631 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.015747 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.021578 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.015114 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.012544 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.009958 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.020469 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.005202 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.004983 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.005530 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.006595 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.007147 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.006274 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.009452 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.004945 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.007831 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.005092 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.005779 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.005052 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.006939 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.008243 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.005178 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.005988 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.008356 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.009872 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.009011 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.010436 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.005167 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.006082 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.006801 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.007943 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.005541 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.007294 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.008825 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.009066 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.010862 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.012544 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.009958 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.020469 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.005672 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.006757 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.006727 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.007147 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.009452 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.007831 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.005779 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.005052 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008243 | | 4 1 1 1 | 6 27 2 4 | 12 111 | (-) 14788 | 0.004962 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.007348 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.006727 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.012118 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.013559 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.017182 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.009102 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.011799 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008400 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009869 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.006087 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.007441 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.013023 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.015589 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.005186 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.005672 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.006757 | | 3 1 2 1 | 3 15 1 3 | 27 71 | (-) 12643 | -0.004962 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.006241 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.007348 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.012118 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.017182 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.011799 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.005202 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.006993 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.009893 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.012400 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.009584 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.007333 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.006447 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.011262 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.005178 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.005988 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.008356 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.009872 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.009011 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.010436 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | -0.005167 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | 0.006082 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.006801 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.007943 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.005541 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007294 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.008825 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.009066 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.010862 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.006993 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.009893 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.012400 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.009584 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.007333 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.006447 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.011262 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.006146 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | 0.005515 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009169 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.009869 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.007441 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.015589 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.010631 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.015747 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.021578 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.015114 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.004983 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.005530 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.006595 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.005186 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.013559 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.006274 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.008400 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.005092 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.006087 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.009102 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.004945 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.013023 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.006939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.198469 Printed all double excitations greater than 0.004939 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4606 % Double Excitation Contribution (+/-): 0.3772 % / 1.1623 % ||T1||/||T2|| : 7.9975 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 | 40 | | 0.390385 | | 2 3 | 2 1 | 41 | | 0.553023 | | 3 2 | 1 1 | 25 | | 0.390386 | | 3 2 | 2 1 | 26 | | 0.553025 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 4 3 | 55 32 | (-) 2969 | 0.006418 | | 3 2 1 1 | 2 10 3 4 | 32 55 | (-) 5108 | -0.006418 | | 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.006851 | | 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.006975 | | 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.006975 | | 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.006851 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.006295 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.006050 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.010739 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.014652 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.009722 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.008417 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.006213 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.014298 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (+) 12455 | 0.005180 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.008628 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.005797 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.007500 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.008843 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.008563 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.010194 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.008845 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.010472 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.012738 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.015843 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.006592 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.011322 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.007673 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.009247 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.005865 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.007543 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.011610 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.014362 | | 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | 0.005434 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.006252 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.007256 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.005774 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.006568 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.005360 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.006375 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.005805 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.007013 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.008417 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.006213 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.014298 | | 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.005808 | | 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | 0.005857 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.008896 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.010670 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013529 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.008844 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.010472 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.015843 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.011322 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.009247 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.007543 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.014362 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.013529 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.008910 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.010712 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.011914 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.007826 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.007465 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.005535 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.006592 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.009280 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.011165 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.005524 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.006766 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.007892 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.006592 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.008082 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.008896 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.010670 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.008910 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.011913 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.007465 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (+) 14585 | 0.005180 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.008628 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.010133 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.013246 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.019737 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.014023 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.011671 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.009662 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.018823 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.006252 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.007256 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.005774 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.006568 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.005360 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.006375 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.005805 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.007013 | | 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.005808 | | 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | 0.005857 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.010133 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.013246 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.019737 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.014023 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.011671 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.009662 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.018823 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.006295 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.006592 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.011165 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.006050 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.010739 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.014652 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.009722 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.005797 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.007500 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.008843 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.008563 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.010194 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.005524 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.006766 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.007892 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.006592 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.008082 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.010712 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.012738 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.005535 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.007673 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.005865 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.007826 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.006592 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.009280 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.011610 | | 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | 0.005434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.198455 Printed all double excitations greater than 0.004963 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 20568 Total number of amplitudes in ccsd : 20710 Iter. 1: Coupled cluster RSTAR energy : -107.2783036272990955 Iter. 1: Coupled cluster CC3 energy : -107.2873526103822428 Iter. 2: Coupled cluster CC3 energy : -107.2867991902369909 Iter. 3: Coupled cluster CC3 energy : -107.2869079645076766 Iter. 4: Coupled cluster CC3 energy : -107.2869710397756506 Iter. 5: Coupled cluster CC3 energy : -107.2869766768276776 Iter. 6: Coupled cluster CC3 energy : -107.2869710251928836 Iter. 7: Coupled cluster CC3 energy : -107.2869714850750427 Iter. 8: Coupled cluster CC3 energy : -107.2869719490147418 Iter. 9: Coupled cluster CC3 energy : -107.2869718070019474 Iter. 10: Coupled cluster CC3 energy : -107.2869718562818377 Iter. 11: Coupled cluster CC3 energy : -107.2869718583833389 CC3 energy converged to within 0.10D-07 is -107.286971858383 Final 2-norm of the CC vector function: 7.61549407D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9671935330 Total RSTAR energy: -107.2783036273 Total CC3 energy: -107.2869718584 +--------------------------------------------+ ! 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: 20710 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= 0.345099 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2684850297 7.3058492984 2 0.3282898517 8.9332212866 3 0.3422383608 9.3127795263 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.018486828662645 @@ 1 2 -106.958682006690381 @@ 1 3 -106.944733497611651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1565 % Double Excitation Contribution : 8.8435 % ||T1||/||T2|| : 3.2106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.828574 | | 1 1 | 2 4 | 86 | | -0.328778 | | 1 1 | 3 4 | 87 | | 0.246191 | | 1 1 | 4 4 | 88 | | -0.205653 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.068952 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.081657 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.068952 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.081657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.190952 Printed all double excitations greater than 0.059476 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3659 % Double Excitation Contribution : 7.6341 % ||T1||/||T2|| : 3.4784 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 | 113 | | -0.567179 | | 2 2 | 2 1 | 114 | | 0.336613 | | 3 3 | 1 1 | 128 | | 0.567179 | | 3 3 | 2 1 | 129 | | -0.336613 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.064887 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.065388 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.064887 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.065388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.192214 Printed all double excitations greater than 0.055260 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1070 % Double Excitation Contribution : 8.8930 % ||T1||/||T2|| : 3.2008 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 | 113 | | 0.607457 | | 2 2 | 2 1 | 114 | | -0.262096 | | 3 3 | 1 1 | 128 | | 0.607457 | | 3 3 | 2 1 | 129 | | -0.262096 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.065922 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.067718 | | 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.064327 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.065922 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.067718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.190900 Printed all double excitations greater than 0.059642 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= 0.342238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268494 7.306099 2 0.328294 8.933324 3 0.342246 9.312988 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.944725851472967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1668 % Double Excitation Contribution : 8.8332 % ||T1||/||T2|| : 3.2126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.828630 | | 1 1 | 2 4 | 86 | | -0.328792 | | 1 1 | 3 4 | 87 | | 0.246201 | | 1 1 | 4 4 | 88 | | -0.205652 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.068882 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.081593 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.068882 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.081593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.190963 Printed all double excitations greater than 0.059441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3721 % Double Excitation Contribution : 7.6279 % ||T1||/||T2|| : 3.4799 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 | 113 | | -0.567217 | | 2 2 | 2 1 | 114 | | 0.336597 | | 3 3 | 1 1 | 128 | | 0.567217 | | 3 3 | 2 1 | 129 | | -0.336597 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.064841 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.065359 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.064841 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.065359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.192221 Printed all double excitations greater than 0.055237 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1168 % Double Excitation Contribution : 8.8832 % ||T1||/||T2|| : 3.2027 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 | 113 | | 0.607491 | | 2 2 | 2 1 | 114 | | -0.262111 | | 3 3 | 1 1 | 128 | | 0.607491 | | 3 3 | 2 1 | 129 | | -0.262111 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.065870 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.067679 | | 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.064259 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.065870 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.067679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.190910 Printed all double excitations greater than 0.059610 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= 0.328294 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268522 7.306863 2 0.328293 8.933320 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.958678390835701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2175 % Double Excitation Contribution : 8.7825 % ||T1||/||T2|| : 3.2228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.828869 | | 1 1 | 2 4 | 86 | | -0.328881 | | 1 1 | 3 4 | 87 | | 0.246250 | | 1 1 | 4 4 | 88 | | -0.205704 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.068495 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.081243 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.068495 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.081243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.191016 Printed all double excitations greater than 0.059271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4011 % Double Excitation Contribution : 7.5989 % ||T1||/||T2|| : 3.4871 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 | 113 | | -0.567351 | | 2 2 | 2 1 | 114 | | 0.336589 | | 3 3 | 1 1 | 128 | | 0.567351 | | 3 3 | 2 1 | 129 | | -0.336589 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.064621 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.065201 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.064621 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.065201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.192251 Printed all double excitations greater than 0.055132 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.268522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268672 7.310930 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.268672 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268672 7.310938 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.018299811624061 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4199 % Double Excitation Contribution : 8.5801 % ||T1||/||T2|| : 3.2642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.829673 | | 1 1 | 2 4 | 86 | | -0.329540 | | 1 1 | 3 4 | 87 | | 0.246226 | | 1 1 | 4 4 | 88 | | -0.206197 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.066942 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.079843 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.066942 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.079843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.191227 Printed all double excitations greater than 0.058584 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41278 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= 0.324926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2671401555 7.2692534095 2 0.3200084479 8.7078728261 3 0.3254786616 8.8567249126 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.019831702871912 @@ 1 2 -106.966963410487438 @@ 1 3 -106.961493196797079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4767 % Double Excitation Contribution (+/-): 1.2462 % / 2.2771 % ||T1||/||T2|| : 5.2328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.844729 | | 1 1 | 2 4 | 86 | | -0.344024 | | 1 1 | 3 4 | 87 | | 0.250715 | | 1 1 | 4 4 | 88 | | -0.223875 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.041423 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.041423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.196445 Printed all double excitations greater than 0.037541 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6362 % Double Excitation Contribution (+/-): 1.0188 % / 1.3450 % ||T1||/||T2|| : 6.4269 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 | 113 | | 0.551825 | | 2 2 | 2 1 | 114 | | -0.365939 | | 3 3 | 1 1 | 128 | | 0.551825 | | 3 3 | 2 1 | 129 | | -0.365939 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.006944 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.006516 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.009137 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.009164 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.009471 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.006212 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.013380 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.014171 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | 0.007688 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.007448 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.013081 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.013802 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.008876 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.009244 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.006767 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.007416 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.008435 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.009333 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (+) 6537 | 0.006280 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | -0.006643 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.008016 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.009397 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.009671 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.011211 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | -0.006985 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.007845 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.006944 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.006516 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.009137 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.009164 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.009471 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.006212 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.013380 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.014171 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | 0.007688 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | -0.007448 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.013081 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.013802 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.008876 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.009244 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.006767 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.007416 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.008435 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.009333 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (+) 8352 | 0.006280 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | -0.006643 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.008016 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.009397 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.009671 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.011211 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | -0.006985 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | 0.007845 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.013044 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.025270 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.017288 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.013563 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.010894 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.020941 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.012540 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.009209 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.008741 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.007516 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012731 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.026305 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.026759 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.011631 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.025429 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.022000 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.017356 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.014714 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.009727 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.010983 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.007650 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.008526 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.013748 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.016263 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.026759 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.011631 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.023964 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.017288 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.010758 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.014036 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | -0.007863 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | -0.006220 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | -0.007009 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.008130 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009649 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.025429 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.022000 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.017288 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.010758 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.010278 | | 3 2 3 2 | 4 3 1 1 | 131 115 | (+) 8630 | 0.006215 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.017356 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.014714 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.014036 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | 0.007863 | | 3 2 3 2 | 3 4 1 1 | 130 116 | (+) 8501 | 0.006215 | | 3 2 3 2 | 4 4 1 1 | 131 116 | (+) 8631 | -0.007182 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | 0.009727 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | -0.010983 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | -0.006220 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | 0.007009 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.007650 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.008526 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.013748 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.016263 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.008130 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.009649 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.013044 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.025270 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.017288 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | 0.013563 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.010894 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.020941 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.012540 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | -0.009209 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | -0.008741 | | 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.007516 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.012731 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006782 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007411 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007411 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.006782 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007411 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.197622 Printed all double excitations greater than 0.006150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4586 % Double Excitation Contribution (+/-): 0.6025 % / 1.9389 % ||T1||/||T2|| : 6.1926 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 | 113 | | 0.570712 | | 2 2 | 2 1 | 114 | | -0.354502 | | 3 3 | 1 1 | 128 | | -0.570712 | | 3 3 | 2 1 | 129 | | 0.354502 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.007431 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.006976 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.009603 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.009283 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.009920 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.013601 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.015185 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | 0.006963 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.007815 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.013209 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.014516 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.008214 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.009308 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.006880 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.007769 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.008633 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.009775 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | -0.006634 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.008200 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.009799 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.009846 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.011680 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | -0.006570 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.007735 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | 0.007431 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | -0.006976 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.009603 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.009283 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.009920 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.013601 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.015185 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | -0.006963 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.007815 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.013209 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.014516 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.008214 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.009308 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | -0.006880 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | 0.007769 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.008633 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.009775 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.006634 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.008200 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.009799 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.009846 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.011680 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.006570 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.007735 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.014137 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.026872 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.018298 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.014205 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.011387 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.021835 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.012820 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.009311 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.008707 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.007467 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012521 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | -0.029123 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.011710 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.029485 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.021423 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.028722 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.014055 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.019820 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.010084 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.011697 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.007565 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.009376 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.014236 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.017060 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | -0.011710 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | 0.029485 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | -0.025459 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.010002 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.018485 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.007336 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | -0.015003 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | -0.007044 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | 0.006819 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007872 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009515 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.021423 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.028722 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.010002 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.018485 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (-) 8500 | -0.010357 | | 3 2 3 2 | 4 3 1 1 | 131 115 | (-) 8630 | 0.006405 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.014055 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.019820 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.007336 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.015003 | | 3 2 3 2 | 3 4 1 1 | 130 116 | (-) 8501 | 0.006405 | | 3 2 3 2 | 4 4 1 1 | 131 116 | (-) 8631 | -0.007376 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.010084 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.011697 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.007044 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | 0.007565 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | -0.009376 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | 0.006819 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | -0.014236 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | 0.017060 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | 0.007872 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | -0.009515 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | -0.014137 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.026872 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.018298 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.014205 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | 0.011387 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | -0.021835 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.012820 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.009311 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.008707 | | 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | -0.007467 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | 0.012521 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.007036 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007678 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007570 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.007036 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.007570 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | -0.007678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.197442 Printed all double excitations greater than 0.006377 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= 0.325479 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267147 7.269434 2 0.320013 8.707997 3 0.325483 8.856851 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.961488570496186 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4767 % Double Excitation Contribution (+/-): 1.2462 % / 2.2771 % ||T1||/||T2|| : 5.2328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.844729 | | 1 1 | 2 4 | 86 | | -0.344024 | | 1 1 | 3 4 | 87 | | 0.250715 | | 1 1 | 4 4 | 88 | | -0.223875 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.041423 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.041423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.196445 Printed all double excitations greater than 0.037541 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6362 % Double Excitation Contribution (+/-): 1.0188 % / 1.3450 % ||T1||/||T2|| : 6.4269 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 | 113 | | 0.551824 | | 2 2 | 2 1 | 114 | | -0.365939 | | 3 3 | 1 1 | 128 | | 0.551824 | | 3 3 | 2 1 | 129 | | -0.365939 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.006944 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.006516 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.009137 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.009164 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.009471 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.006212 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.013380 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.014171 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | 0.007688 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.007448 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.013081 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.013802 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.008876 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.009244 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.006767 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.007416 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.008435 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.009333 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (+) 6537 | 0.006280 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | -0.006643 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.008016 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.009397 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.009671 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.011211 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | -0.006985 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.007845 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.006944 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.006516 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.009137 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.009164 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.009471 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.006212 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.013380 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.014171 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | 0.007688 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | -0.007448 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.013081 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.013802 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.008876 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.009244 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.006767 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.007416 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.008435 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.009333 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (+) 8352 | 0.006280 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | -0.006643 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.008016 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.009397 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.009671 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.011211 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | -0.006985 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | 0.007845 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.013044 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.025270 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.017288 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.013563 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.010894 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.020941 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.012540 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.009209 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.008741 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.007516 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012731 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.026305 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.026759 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.011631 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.025429 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.022000 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.017356 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.014714 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.009727 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.010983 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.007650 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.008526 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.013748 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.016263 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.026759 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.011631 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.023964 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.017287 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.010758 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.014036 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | -0.007863 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | -0.006220 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | -0.007008 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.008130 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009649 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.025429 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.022000 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.017287 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.010758 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.010278 | | 3 2 3 2 | 4 3 1 1 | 131 115 | (+) 8630 | 0.006215 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.017356 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.014714 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.014036 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | 0.007863 | | 3 2 3 2 | 3 4 1 1 | 130 116 | (+) 8501 | 0.006215 | | 3 2 3 2 | 4 4 1 1 | 131 116 | (+) 8631 | -0.007182 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | 0.009727 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | -0.010983 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | -0.006220 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | 0.007008 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.007650 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.008526 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.013748 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.016263 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.008130 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.009649 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.013044 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.025270 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.017288 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | 0.013563 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.010894 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.020941 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.012540 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | -0.009209 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | -0.008741 | | 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.007516 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.012731 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006782 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007411 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007411 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.006782 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007411 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.197622 Printed all double excitations greater than 0.006150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4586 % Double Excitation Contribution (+/-): 0.6025 % / 1.9389 % ||T1||/||T2|| : 6.1926 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 | 113 | | 0.570712 | | 2 2 | 2 1 | 114 | | -0.354502 | | 3 3 | 1 1 | 128 | | -0.570712 | | 3 3 | 2 1 | 129 | | 0.354502 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.007431 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.006976 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.009603 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.009283 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.009920 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.013601 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.015185 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | 0.006963 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.007815 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.013209 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.014516 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.008214 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.009308 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.006880 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.007769 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.008633 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.009775 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | -0.006634 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.008200 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.009799 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.009846 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.011680 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | -0.006570 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.007735 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | 0.007431 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | -0.006976 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.009603 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.009283 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.009920 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.013601 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.015185 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | -0.006963 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.007815 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.013209 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.014516 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.008214 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.009308 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | -0.006880 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | 0.007769 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.008633 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.009775 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.006634 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.008200 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.009799 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.009846 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.011680 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.006570 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.007735 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.014137 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.026872 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.018298 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.014205 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.011387 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.021835 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.012820 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.009311 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.008707 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.007467 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012521 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | -0.029123 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.011710 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.029485 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.021423 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.028722 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.014055 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.019820 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.010084 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.011697 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.007565 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.009376 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.014236 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.017060 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | -0.011710 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | 0.029485 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | -0.025459 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.010002 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.018485 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.007336 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | -0.015003 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | -0.007044 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | 0.006819 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007872 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009515 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.021423 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.028722 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.010002 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.018485 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (-) 8500 | -0.010357 | | 3 2 3 2 | 4 3 1 1 | 131 115 | (-) 8630 | 0.006405 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.014055 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.019820 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.007336 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.015003 | | 3 2 3 2 | 3 4 1 1 | 130 116 | (-) 8501 | 0.006405 | | 3 2 3 2 | 4 4 1 1 | 131 116 | (-) 8631 | -0.007376 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.010084 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.011697 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.007044 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | 0.007565 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | -0.009376 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | 0.006819 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | -0.014236 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | 0.017060 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | 0.007872 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | -0.009515 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | -0.014137 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.026872 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.018298 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.014205 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | 0.011387 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | -0.021835 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.012820 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.009311 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.008707 | | 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | -0.007467 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | 0.012521 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.007036 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007678 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007570 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.007036 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.007570 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | -0.007678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.197442 Printed all double excitations greater than 0.006377 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= 0.320013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267159 7.269779 2 0.320007 8.707823 Converged root to diff. 0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.966965239635300 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4849 % Double Excitation Contribution (+/-): 1.2429 % / 2.2722 % ||T1||/||T2|| : 5.2392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.844782 | | 1 1 | 2 4 | 86 | | -0.344016 | | 1 1 | 3 4 | 87 | | 0.250704 | | 1 1 | 4 4 | 88 | | -0.223889 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.041362 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.041362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.196453 Printed all double excitations greater than 0.037497 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6397 % Double Excitation Contribution (+/-): 1.0170 % / 1.3433 % ||T1||/||T2|| : 6.4318 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 | 113 | | 0.551847 | | 2 2 | 2 1 | 114 | | -0.365941 | | 3 3 | 1 1 | 128 | | 0.551847 | | 3 3 | 2 1 | 129 | | -0.365941 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.006940 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.006513 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.009136 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.009150 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.009456 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.006204 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.013363 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.014153 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | 0.007680 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.007441 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.013069 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.013789 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.008869 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.009237 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.006763 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.007411 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.008430 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.009327 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (+) 6537 | 0.006277 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | -0.006640 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.008014 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.009395 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.009670 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.011209 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | -0.006984 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.007843 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.006940 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.006513 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.009136 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.009150 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.009456 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.006204 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.013363 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.014153 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | 0.007680 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | -0.007441 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.013069 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.013789 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.008869 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.009237 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.006763 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.007411 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.008430 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.009327 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (+) 8352 | 0.006277 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | -0.006640 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.008014 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.009395 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.009670 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.011209 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | -0.006984 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | 0.007843 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.013024 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.025244 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.017275 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.013558 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.010890 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.020938 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.012527 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.009202 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.008738 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.007513 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012730 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.026260 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.026721 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.011613 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.025400 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.021972 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.017338 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.014700 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.009723 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.010978 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.007647 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.008524 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.013745 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.016260 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.026721 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.011613 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.023936 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.017274 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.010746 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.014024 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | -0.007856 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | -0.006218 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | -0.007006 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.008129 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009647 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.025400 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.021972 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.017274 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.010746 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.010275 | | 3 2 3 2 | 4 3 1 1 | 131 115 | (+) 8630 | 0.006213 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.017338 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.014700 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.014024 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | 0.007856 | | 3 2 3 2 | 3 4 1 1 | 130 116 | (+) 8501 | 0.006213 | | 3 2 3 2 | 4 4 1 1 | 131 116 | (+) 8631 | -0.007178 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | 0.009723 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | -0.010978 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | -0.006218 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | 0.007006 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.007647 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.008524 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.013745 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.016260 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.008129 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.009647 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.013024 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.025244 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.017275 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | 0.013558 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.010890 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.020938 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.012527 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | -0.009202 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | -0.008738 | | 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.007513 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.012730 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006781 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007411 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007411 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.006781 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007411 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.197626 Printed all double excitations greater than 0.006145 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267159 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267268 7.272733 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267269 7.272767 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.019702569417774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5725 % Double Excitation Contribution (+/-): 1.2038 % / 2.2237 % ||T1||/||T2|| : 5.3081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.845084 | | 1 1 | 2 4 | 86 | | -0.344321 | | 1 1 | 3 4 | 87 | | 0.250597 | | 1 1 | 4 4 | 88 | | -0.224216 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.040722 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.040722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.196543 Printed all double excitations greater than 0.037027 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 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= 0.346943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2632718681 7.1639919533 2 0.3356675962 9.1339799261 3 0.3467702933 9.4360996845 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.023699990330016 @@ 2 2 -106.951304262216325 @@ 2 3 -106.940201565048937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4647 % Double Excitation Contribution : 8.5353 % ||T1||/||T2|| : 3.2735 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 | 61 | | 0.831749 | | 1 2 | 2 1 | 62 | | -0.332674 | | 1 2 | 3 1 | 63 | | 0.233161 | | 1 2 | 4 1 | 64 | | -0.213618 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.066104 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.077816 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.074158 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.089554 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | 0.065825 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.062997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.191274 Printed all double excitations greater than 0.058430 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7453 % Double Excitation Contribution : 8.2547 % ||T1||/||T2|| : 3.3338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.795281 | | 2 1 | 2 4 | 47 | | -0.480022 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.063822 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.078250 | | 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.061959 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.076970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.191568 Printed all double excitations greater than 0.057462 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0879 % Double Excitation Contribution : 7.9121 % ||T1||/||T2|| : 3.4116 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 | 61 | | 0.270537 | | 1 2 | 2 1 | 62 | | 0.777298 | | 1 2 | 3 1 | 63 | | 0.383642 | | 1 2 | 4 1 | 64 | | 0.203686 | | 1 2 | 6 1 | 66 | | -0.210008 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.062139 | | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.084844 | | 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.062225 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.071983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.191925 Printed all double excitations greater than 0.056257 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= 0.346770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263272 7.163988 2 0.335667 9.133973 3 0.346770 9.436092 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.940201864115323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4647 % Double Excitation Contribution : 8.5353 % ||T1||/||T2|| : 3.2735 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 | 61 | | 0.831749 | | 1 2 | 2 1 | 62 | | -0.332675 | | 1 2 | 3 1 | 63 | | 0.233161 | | 1 2 | 4 1 | 64 | | -0.213618 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.066104 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.077816 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.074158 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.089554 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | 0.065825 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.062997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.191274 Printed all double excitations greater than 0.058430 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7453 % Double Excitation Contribution : 8.2547 % ||T1||/||T2|| : 3.3338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.795281 | | 2 1 | 2 4 | 47 | | -0.480022 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.063822 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.078250 | | 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.061959 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.076970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.191568 Printed all double excitations greater than 0.057462 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0879 % Double Excitation Contribution : 7.9121 % ||T1||/||T2|| : 3.4116 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 | 61 | | 0.270537 | | 1 2 | 2 1 | 62 | | 0.777298 | | 1 2 | 3 1 | 63 | | 0.383642 | | 1 2 | 4 1 | 64 | | 0.203686 | | 1 2 | 6 1 | 66 | | -0.210008 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.062139 | | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.084844 | | 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.062225 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.071983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.191925 Printed all double excitations greater than 0.056257 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= 0.335667 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263283 7.164308 2 0.335681 9.134357 Converged root to diff. -0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.951290399347016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4980 % Double Excitation Contribution : 8.5020 % ||T1||/||T2|| : 3.2805 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 | 61 | | 0.831897 | | 1 2 | 2 1 | 62 | | -0.332736 | | 1 2 | 3 1 | 63 | | 0.233229 | | 1 2 | 4 1 | 64 | | -0.213645 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.065843 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.077575 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.073929 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.089337 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | 0.065690 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.062994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.191309 Printed all double excitations greater than 0.058317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7779 % Double Excitation Contribution : 8.2221 % ||T1||/||T2|| : 3.3410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.795455 | | 2 1 | 2 4 | 47 | | -0.480078 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.063577 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.078018 | | 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.061706 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.076735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9397 Printed all single excitations greater than 0.191602 Printed all double excitations greater than 0.057348 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.263283 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263358 7.166325 Converged root to diff. -0.000074 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.023614268513597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6978 % Double Excitation Contribution : 8.3022 % ||T1||/||T2|| : 3.3234 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 | 61 | | 0.832831 | | 1 2 | 2 1 | 62 | | -0.333129 | | 1 2 | 3 1 | 63 | | 0.233376 | | 1 2 | 4 1 | 64 | | -0.213860 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.064235 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.076123 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.072573 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.088061 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | 0.064879 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.062941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.191518 Printed all double excitations greater than 0.057627 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 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= 0.343324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2614817232 7.1152796336 2 0.3338838540 9.0854418336 3 0.3436488754 9.3511615816 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.025490135192527 @@ 2 2 -106.953088004350874 @@ 2 3 -106.943322982991972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9998 % Double Excitation Contribution (+/-): 0.8511 % / 2.1491 % ||T1||/||T2|| : 5.6861 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 | 61 | | 0.845048 | | 1 2 | 2 1 | 62 | | -0.357327 | | 1 2 | 3 1 | 63 | | 0.231374 | | 1 2 | 4 1 | 64 | | -0.236877 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.035274 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.039503 | | 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.035722 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.044522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196977 Printed all double excitations greater than 0.034642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9469 % Double Excitation Contribution (+/-): 0.9745 % / 2.0786 % ||T1||/||T2|| : 5.6350 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.805653 | | 2 1 | 2 4 | 47 | | -0.503177 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.038804 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.035130 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.038904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.196923 Printed all double excitations greater than 0.034946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2247 % Double Excitation Contribution (+/-): 0.7758 % / 1.9994 % ||T1||/||T2|| : 5.9188 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 | 61 | | 0.306495 | | 1 2 | 2 1 | 62 | | 0.773186 | | 1 2 | 3 1 | 63 | | 0.393640 | | 1 2 | 4 1 | 64 | | 0.227200 | | 1 2 | 6 1 | 66 | | -0.239908 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.039627 | | 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.036004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.197205 Printed all double excitations greater than 0.033318 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= 0.343649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261485 7.115369 2 0.333887 9.085533 3 0.343652 9.351244 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.943319935977840 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9998 % Double Excitation Contribution (+/-): 0.8511 % / 2.1491 % ||T1||/||T2|| : 5.6861 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 | 61 | | 0.845048 | | 1 2 | 2 1 | 62 | | -0.357329 | | 1 2 | 3 1 | 63 | | 0.231373 | | 1 2 | 4 1 | 64 | | -0.236877 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.035274 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.039503 | | 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.035722 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.044522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196977 Printed all double excitations greater than 0.034642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9469 % Double Excitation Contribution (+/-): 0.9745 % / 2.0786 % ||T1||/||T2|| : 5.6350 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.805653 | | 2 1 | 2 4 | 47 | | -0.503177 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.038804 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.035130 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.038904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.196923 Printed all double excitations greater than 0.034946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2247 % Double Excitation Contribution (+/-): 0.7758 % / 1.9994 % ||T1||/||T2|| : 5.9188 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 | 61 | | 0.306497 | | 1 2 | 2 1 | 62 | | 0.773186 | | 1 2 | 3 1 | 63 | | 0.393640 | | 1 2 | 4 1 | 64 | | 0.227200 | | 1 2 | 6 1 | 66 | | -0.239908 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.039627 | | 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.036004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.197205 Printed all double excitations greater than 0.033318 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= 0.333887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261486 7.115389 2 0.333890 9.085607 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.953081934731273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0112 % Double Excitation Contribution (+/-): 0.8472 % / 2.1416 % ||T1||/||T2|| : 5.6972 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 | 61 | | 0.845093 | | 1 2 | 2 1 | 62 | | -0.357354 | | 1 2 | 3 1 | 63 | | 0.231399 | | 1 2 | 4 1 | 64 | | -0.236889 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.035166 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.039399 | | 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.035620 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.044430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.196989 Printed all double excitations greater than 0.034576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9587 % Double Excitation Contribution (+/-): 0.9700 % / 2.0713 % ||T1||/||T2|| : 5.6463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.805723 | | 2 1 | 2 4 | 47 | | -0.503195 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.038703 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.035023 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.038799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.196935 Printed all double excitations greater than 0.034879 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.261486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261523 7.116399 Converged root to diff. -0.000037 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.025449012759083 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0932 % Double Excitation Contribution (+/-): 0.8186 % / 2.0882 % ||T1||/||T2|| : 5.7795 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 | 61 | | 0.845359 | | 1 2 | 2 1 | 62 | | -0.357666 | | 1 2 | 3 1 | 63 | | 0.231329 | | 1 2 | 4 1 | 64 | | -0.237164 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.034373 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.038651 | | 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.034896 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.043755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197072 Printed all double excitations greater than 0.034099 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 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= 0.346943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2632718681 7.1639919533 2 0.3356675962 9.1339799261 3 0.3467702933 9.4360996845 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.023699990330030 @@ 3 2 -106.951304262216325 @@ 3 3 -106.940201565048937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4647 % Double Excitation Contribution : 8.5353 % ||T1||/||T2|| : 3.2735 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 | 67 | | 0.831749 | | 1 3 | 2 1 | 68 | | -0.332674 | | 1 3 | 3 1 | 69 | | 0.233161 | | 1 3 | 4 1 | 70 | | -0.213618 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.074158 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.089554 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | 0.065825 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.062997 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.066104 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.077816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.191274 Printed all double excitations greater than 0.058430 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7453 % Double Excitation Contribution : 8.2547 % ||T1||/||T2|| : 3.3338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.795281 | | 3 1 | 2 4 | 47 | | -0.480022 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.061959 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.076970 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.063822 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.078250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.191568 Printed all double excitations greater than 0.057462 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0879 % Double Excitation Contribution : 7.9121 % ||T1||/||T2|| : 3.4116 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 | 67 | | 0.270537 | | 1 3 | 2 1 | 68 | | 0.777298 | | 1 3 | 3 1 | 69 | | 0.383642 | | 1 3 | 4 1 | 70 | | 0.203686 | | 1 3 | 6 1 | 72 | | -0.210008 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.071983 | | 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.062139 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.084844 | | 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.062225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.191925 Printed all double excitations greater than 0.056257 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= 0.346770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263272 7.163988 2 0.335667 9.133973 3 0.346770 9.436092 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.940201864115338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4647 % Double Excitation Contribution : 8.5353 % ||T1||/||T2|| : 3.2735 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 | 67 | | 0.831749 | | 1 3 | 2 1 | 68 | | -0.332675 | | 1 3 | 3 1 | 69 | | 0.233161 | | 1 3 | 4 1 | 70 | | -0.213618 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.074158 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.089554 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | 0.065825 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.062997 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.066104 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.077816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.191274 Printed all double excitations greater than 0.058430 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7453 % Double Excitation Contribution : 8.2547 % ||T1||/||T2|| : 3.3338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.795281 | | 3 1 | 2 4 | 47 | | -0.480022 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.061959 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.076970 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.063822 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.078250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.191568 Printed all double excitations greater than 0.057462 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0879 % Double Excitation Contribution : 7.9121 % ||T1||/||T2|| : 3.4116 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 | 67 | | 0.270537 | | 1 3 | 2 1 | 68 | | 0.777298 | | 1 3 | 3 1 | 69 | | 0.383642 | | 1 3 | 4 1 | 70 | | 0.203686 | | 1 3 | 6 1 | 72 | | -0.210008 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.071983 | | 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.062139 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.084844 | | 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.062225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.191925 Printed all double excitations greater than 0.056257 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= 0.335667 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263283 7.164308 2 0.335681 9.134357 Converged root to diff. -0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.951290399347016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4980 % Double Excitation Contribution : 8.5020 % ||T1||/||T2|| : 3.2805 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 | 67 | | 0.831897 | | 1 3 | 2 1 | 68 | | -0.332736 | | 1 3 | 3 1 | 69 | | 0.233229 | | 1 3 | 4 1 | 70 | | -0.213645 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.073929 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.089337 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | 0.065690 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.062994 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.065843 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.077575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.191309 Printed all double excitations greater than 0.058317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7779 % Double Excitation Contribution : 8.2221 % ||T1||/||T2|| : 3.3410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.795455 | | 3 1 | 2 4 | 47 | | -0.480078 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.061706 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.076735 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.063577 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.078018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9397 Printed all single excitations greater than 0.191602 Printed all double excitations greater than 0.057348 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.263283 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263358 7.166325 Converged root to diff. -0.000074 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.023614268513612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6978 % Double Excitation Contribution : 8.3022 % ||T1||/||T2|| : 3.3234 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 | 67 | | 0.832831 | | 1 3 | 2 1 | 68 | | -0.333129 | | 1 3 | 3 1 | 69 | | 0.233376 | | 1 3 | 4 1 | 70 | | -0.213860 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.072573 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.088061 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | 0.064879 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.062941 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.064235 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.076123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.191518 Printed all double excitations greater than 0.057627 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 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= 0.343324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2614817232 7.1152796336 2 0.3338838540 9.0854418336 3 0.3436488754 9.3511615816 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.025490135192541 @@ 3 2 -106.953088004350874 @@ 3 3 -106.943322982991987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9998 % Double Excitation Contribution (+/-): 0.8511 % / 2.1491 % ||T1||/||T2|| : 5.6861 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 | 67 | | 0.845048 | | 1 3 | 2 1 | 68 | | -0.357327 | | 1 3 | 3 1 | 69 | | 0.231374 | | 1 3 | 4 1 | 70 | | -0.236877 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.035722 | | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.044522 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.039503 | | 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.035274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196977 Printed all double excitations greater than 0.034642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9469 % Double Excitation Contribution (+/-): 0.9745 % / 2.0786 % ||T1||/||T2|| : 5.6350 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.805653 | | 3 1 | 2 4 | 47 | | -0.503177 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.038904 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.038804 | | 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.035130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.196923 Printed all double excitations greater than 0.034946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2247 % Double Excitation Contribution (+/-): 0.7758 % / 1.9994 % ||T1||/||T2|| : 5.9188 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 | 67 | | 0.306495 | | 1 3 | 2 1 | 68 | | 0.773186 | | 1 3 | 3 1 | 69 | | 0.393640 | | 1 3 | 4 1 | 70 | | 0.227200 | | 1 3 | 6 1 | 72 | | -0.239908 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.036004 | | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.039627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.197205 Printed all double excitations greater than 0.033318 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= 0.343649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261485 7.115369 2 0.333887 9.085533 3 0.343652 9.351244 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.943319935977854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9998 % Double Excitation Contribution (+/-): 0.8511 % / 2.1491 % ||T1||/||T2|| : 5.6861 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 | 67 | | 0.845048 | | 1 3 | 2 1 | 68 | | -0.357329 | | 1 3 | 3 1 | 69 | | 0.231373 | | 1 3 | 4 1 | 70 | | -0.236877 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.035722 | | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.044522 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.039503 | | 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.035274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196977 Printed all double excitations greater than 0.034642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9469 % Double Excitation Contribution (+/-): 0.9745 % / 2.0786 % ||T1||/||T2|| : 5.6350 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.805653 | | 3 1 | 2 4 | 47 | | -0.503177 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.038904 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.038804 | | 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.035130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.196923 Printed all double excitations greater than 0.034946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2247 % Double Excitation Contribution (+/-): 0.7758 % / 1.9994 % ||T1||/||T2|| : 5.9188 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 | 67 | | 0.306497 | | 1 3 | 2 1 | 68 | | 0.773186 | | 1 3 | 3 1 | 69 | | 0.393640 | | 1 3 | 4 1 | 70 | | 0.227200 | | 1 3 | 6 1 | 72 | | -0.239908 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.036004 | | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.039627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.197205 Printed all double excitations greater than 0.033318 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= 0.333887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261486 7.115389 2 0.333890 9.085607 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.953081934731273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0112 % Double Excitation Contribution (+/-): 0.8472 % / 2.1416 % ||T1||/||T2|| : 5.6972 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 | 67 | | 0.845093 | | 1 3 | 2 1 | 68 | | -0.357354 | | 1 3 | 3 1 | 69 | | 0.231399 | | 1 3 | 4 1 | 70 | | -0.236889 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.035620 | | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.044430 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.039399 | | 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.035166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.196989 Printed all double excitations greater than 0.034576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9587 % Double Excitation Contribution (+/-): 0.9700 % / 2.0713 % ||T1||/||T2|| : 5.6463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.805723 | | 3 1 | 2 4 | 47 | | -0.503195 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.038799 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.038703 | | 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.035023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.196935 Printed all double excitations greater than 0.034879 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.261486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261523 7.116399 Converged root to diff. -0.000037 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.025449012759083 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0932 % Double Excitation Contribution (+/-): 0.8186 % / 2.0882 % ||T1||/||T2|| : 5.7795 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 | 67 | | 0.845359 | | 1 3 | 2 1 | 68 | | -0.357666 | | 1 3 | 3 1 | 69 | | 0.231329 | | 1 3 | 4 1 | 70 | | -0.237164 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.034896 | | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.043755 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.038651 | | 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.034373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197072 Printed all double excitations greater than 0.034099 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 16558 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= 0.409983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3282722089 8.9327412024 2 0.3296839796 8.9711574366 3 0.4093147436 11.1380207516 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.958699649463597 @@ 4 2 -106.957287878791064 @@ 4 3 -106.877657114757611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8406 % Double Excitation Contribution : 8.1594 % ||T1||/||T2|| : 3.3550 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 | 40 | | 0.565619 | | 2 3 | 2 1 | 41 | | -0.335560 | | 3 2 | 1 1 | 25 | | 0.565618 | | 3 2 | 2 1 | 26 | | -0.335560 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.060547 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.060547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9340 Printed all single excitations greater than 0.191667 Printed all double excitations greater than 0.057129 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0521 % Double Excitation Contribution : 7.9479 % ||T1||/||T2|| : 3.4032 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 | 40 | | 0.567919 | | 2 3 | 2 1 | 41 | | -0.333716 | | 3 2 | 1 1 | 25 | | -0.567921 | | 3 2 | 2 1 | 26 | | 0.333717 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.060235 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.060234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9354 Printed all single excitations greater than 0.191888 Printed all double excitations greater than 0.056384 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8697 % Double Excitation Contribution : 8.1303 % ||T1||/||T2|| : 3.3615 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 | 40 | | 0.358245 | | 2 3 | 2 1 | 41 | | 0.549294 | | 3 2 | 1 1 | 25 | | 0.358183 | | 3 2 | 2 1 | 26 | | 0.549197 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 4 3 | 55 32 | 2969 | -0.013557 | | 3 2 1 1 | 2 10 3 4 | 32 55 | 5108 | -0.013559 | | 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.014806 | | 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | 0.014640 | | 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | 0.014643 | | 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | 0.014809 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.012496 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.021793 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.029832 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.040286 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.025415 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.018188 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.013670 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.029220 | | 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.018463 | | 4 1 1 1 | 2 12 4 3 | 20 68 | 12474 | -0.019356 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.027782 | | 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.028672 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.026145 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.044276 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.049655 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.036852 | | 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | 0.022731 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.019346 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.031975 | | 4 1 1 1 | 6 18 1 3 | 6 74 | 12784 | 0.015096 | | 4 1 1 1 | 1 18 2 3 | 7 74 | 12785 | -0.014572 | | 4 1 1 1 | 2 18 2 3 | 8 74 | 12786 | 0.013557 | | 4 1 1 1 | 3 18 4 3 | 21 74 | 12799 | 0.015451 | | 4 1 1 1 | 4 18 4 3 | 22 74 | 12800 | -0.012225 | | 4 1 1 1 | 5 18 4 3 | 23 74 | 12801 | 0.013120 | | 4 1 1 1 | 4 21 2 4 | 10 105 | 14462 | -0.012794 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.022513 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.018106 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.011611 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.013627 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.014107 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | 0.018191 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.013672 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.029225 | | 4 1 1 1 | 6 23 3 4 | 18 107 | 14578 | 0.014145 | | 4 1 1 1 | 2 23 4 4 | 20 107 | 14580 | -0.013641 | | 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | 0.023398 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | -0.026149 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | 0.044284 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.049664 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.036859 | | 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | 0.022734 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.019349 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | 0.031981 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.021048 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.026221 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.036104 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.021170 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.014960 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.023375 | | 3 1 2 1 | 2 12 1 3 | 26 68 | 12480 | 0.014317 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.019760 | | 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | 0.018232 | | 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | 0.023394 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.021052 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.026225 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.036110 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.021174 | | 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | 0.018466 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | -0.029366 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | 0.046964 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.056645 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.041282 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.027229 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.023440 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | 0.041008 | | 2 1 3 1 | 1 9 1 3 | 40 65 | 12332 | -0.012792 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.022510 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.018103 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.011609 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.013625 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.014105 | | 2 1 3 1 | 9 11 1 3 | 48 67 | 12448 | 0.014142 | | 2 1 3 1 | 11 11 1 3 | 50 67 | 12450 | -0.013638 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.029361 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.046957 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.056636 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.041275 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.027224 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.023436 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.041000 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.012498 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | 0.014962 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.023379 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.021797 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.029837 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.040293 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.025420 | | 2 1 3 1 | 5 23 1 4 | 44 107 | 14604 | -0.019359 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.027787 | | 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | -0.028677 | | 2 1 3 1 | 11 23 1 4 | 50 107 | 14610 | 0.014319 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.019764 | | 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | 0.018235 | | 3 2 2 2 | 6 1 1 1 | 30 113 | 14914 | 0.015454 | | 3 2 2 2 | 7 1 1 1 | 31 113 | 14915 | -0.012227 | | 3 2 2 2 | 8 1 1 1 | 32 113 | 14916 | 0.013122 | | 2 2 3 2 | 6 1 1 1 | 45 113 | 14929 | 0.015099 | | 2 2 3 2 | 7 1 1 1 | 46 113 | 14930 | -0.014575 | | 2 2 3 2 | 8 1 1 1 | 47 113 | 14931 | 0.013560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.191697 Printed all double excitations greater than 0.011405 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= 0.409315 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328272 8.932728 2 0.329683 8.971141 3 0.409314 11.137996 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.877658031207190 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8406 % Double Excitation Contribution : 8.1594 % ||T1||/||T2|| : 3.3550 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 | 40 | | 0.565620 | | 2 3 | 2 1 | 41 | | -0.335559 | | 3 2 | 1 1 | 25 | | 0.565620 | | 3 2 | 2 1 | 26 | | -0.335559 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.060547 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.060547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9340 Printed all single excitations greater than 0.191667 Printed all double excitations greater than 0.057129 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0521 % Double Excitation Contribution : 7.9479 % ||T1||/||T2|| : 3.4032 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 | 40 | | 0.567919 | | 2 3 | 2 1 | 41 | | -0.333716 | | 3 2 | 1 1 | 25 | | -0.567921 | | 3 2 | 2 1 | 26 | | 0.333717 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.060235 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.060234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9354 Printed all single excitations greater than 0.191888 Printed all double excitations greater than 0.056384 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8697 % Double Excitation Contribution : 8.1303 % ||T1||/||T2|| : 3.3615 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 | 40 | | 0.358243 | | 2 3 | 2 1 | 41 | | 0.549295 | | 3 2 | 1 1 | 25 | | 0.358181 | | 3 2 | 2 1 | 26 | | 0.549199 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 4 3 | 55 32 | 2969 | -0.013557 | | 3 2 1 1 | 2 10 3 4 | 32 55 | 5108 | -0.013559 | | 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.014806 | | 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | 0.014640 | | 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | 0.014643 | | 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | 0.014809 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.012496 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.021793 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.029831 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.040286 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.025415 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.018187 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.013669 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.029220 | | 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.018463 | | 4 1 1 1 | 2 12 4 3 | 20 68 | 12474 | -0.019356 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.027782 | | 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.028672 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.026145 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.044276 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.049655 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.036852 | | 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | 0.022731 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.019346 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.031975 | | 4 1 1 1 | 6 18 1 3 | 6 74 | 12784 | 0.015096 | | 4 1 1 1 | 1 18 2 3 | 7 74 | 12785 | -0.014572 | | 4 1 1 1 | 2 18 2 3 | 8 74 | 12786 | 0.013557 | | 4 1 1 1 | 3 18 4 3 | 21 74 | 12799 | 0.015452 | | 4 1 1 1 | 4 18 4 3 | 22 74 | 12800 | -0.012225 | | 4 1 1 1 | 5 18 4 3 | 23 74 | 12801 | 0.013120 | | 4 1 1 1 | 4 21 2 4 | 10 105 | 14462 | -0.012794 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.022513 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.018106 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.011611 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.013627 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.014107 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | 0.018191 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.013672 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.029225 | | 4 1 1 1 | 6 23 3 4 | 18 107 | 14578 | 0.014145 | | 4 1 1 1 | 2 23 4 4 | 20 107 | 14580 | -0.013641 | | 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | 0.023398 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | -0.026149 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | 0.044284 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.049664 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.036859 | | 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | 0.022735 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.019349 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | 0.031981 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.021048 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.026221 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.036104 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.021170 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.014959 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.023375 | | 3 1 2 1 | 2 12 1 3 | 26 68 | 12480 | 0.014317 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.019760 | | 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | 0.018232 | | 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | 0.023394 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.021052 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.026225 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.036110 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.021174 | | 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | 0.018466 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | -0.029366 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | 0.046965 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.056646 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.041282 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.027229 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.023440 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | 0.041008 | | 2 1 3 1 | 1 9 1 3 | 40 65 | 12332 | -0.012792 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.022509 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.018103 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.011609 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.013625 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.014105 | | 2 1 3 1 | 9 11 1 3 | 48 67 | 12448 | 0.014142 | | 2 1 3 1 | 11 11 1 3 | 50 67 | 12450 | -0.013638 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.029361 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.046957 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.056636 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.041275 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.027224 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.023436 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.041001 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.012498 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | 0.014962 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.023379 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.021797 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.029837 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.040293 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.025420 | | 2 1 3 1 | 5 23 1 4 | 44 107 | 14604 | -0.019359 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.027787 | | 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | -0.028677 | | 2 1 3 1 | 11 23 1 4 | 50 107 | 14610 | 0.014319 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.019764 | | 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | 0.018235 | | 3 2 2 2 | 6 1 1 1 | 30 113 | 14914 | 0.015454 | | 3 2 2 2 | 7 1 1 1 | 31 113 | 14915 | -0.012227 | | 3 2 2 2 | 8 1 1 1 | 32 113 | 14916 | 0.013122 | | 2 2 3 2 | 6 1 1 1 | 45 113 | 14929 | 0.015099 | | 2 2 3 2 | 7 1 1 1 | 46 113 | 14930 | -0.014575 | | 2 2 3 2 | 8 1 1 1 | 47 113 | 14931 | 0.013560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.191697 Printed all double excitations greater than 0.011405 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= 0.329683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328295 8.933360 2 0.329696 8.971471 Converged root to diff. -0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.957276358122641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0320 % Double Excitation Contribution : 7.9680 % ||T1||/||T2|| : 3.3986 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 | 40 | | 0.566324 | | 2 3 | 2 1 | 41 | | -0.335763 | | 3 2 | 1 1 | 25 | | 0.566324 | | 3 2 | 2 1 | 26 | | -0.335763 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.059634 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.059634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9349 Printed all single excitations greater than 0.191867 Printed all double excitations greater than 0.056455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2487 % Double Excitation Contribution : 7.7513 % ||T1||/||T2|| : 3.4498 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 | 40 | | 0.568611 | | 2 3 | 2 1 | 41 | | -0.333959 | | 3 2 | 1 1 | 25 | | -0.568611 | | 3 2 | 2 1 | 26 | | 0.333959 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.059304 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.059304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9363 Printed all single excitations greater than 0.192092 Printed all double excitations greater than 0.055682 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.328295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328294 8.933324 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.958678239940156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0320 % Double Excitation Contribution : 7.9680 % ||T1||/||T2|| : 3.3986 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 | 40 | | 0.566324 | | 2 3 | 2 1 | 41 | | -0.335763 | | 3 2 | 1 1 | 25 | | 0.566324 | | 3 2 | 2 1 | 26 | | -0.335763 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.059634 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.059634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9349 Printed all single excitations greater than 0.191867 Printed all double excitations greater than 0.056455 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 33062 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= 0.408345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3255015491 8.8573477133 2 0.3293713171 8.9626494560 3 0.4080066646 11.1024261102 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.961470309292409 @@ 4 2 -106.957600541332567 @@ 4 3 -106.878965193801506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3851 % Double Excitation Contribution (+/-): 0.6213 % / 1.9936 % ||T1||/||T2|| : 6.1026 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 | 40 | | 0.570564 | | 2 3 | 2 1 | 41 | | -0.354318 | | 3 2 | 1 1 | 25 | | 0.570564 | | 3 2 | 2 1 | 26 | | -0.354318 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007044 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.007044 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007583 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007689 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007689 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007583 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.007484 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007008 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009611 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.015822 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023593 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.030148 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.020810 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.014229 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.011654 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.021843 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.007115 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.007961 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.008331 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.009418 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | -0.007192 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.012195 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.010229 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.014623 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.007473 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.011584 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.007202 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.006554 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007894 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.009542 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.009580 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.010190 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.013944 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.015521 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.013445 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.014736 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.006967 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.007852 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.008714 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.009854 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.008228 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009830 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.009861 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.011698 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.014229 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.011654 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.021843 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.006582 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.007748 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012113 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | -0.007192 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.012195 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.014623 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.011584 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.007202 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.006554 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.009542 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.014284 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012113 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.021202 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.021976 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.026521 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.014390 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.017993 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.010173 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.011831 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.007642 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.009266 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.014280 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.017144 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.006678 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.006582 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.007748 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007484 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.014284 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021202 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.026521 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.017993 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.008661 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013831 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.017186 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.013062 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.008629 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.007822 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.012532 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.009580 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.010190 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.013944 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.015521 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.013445 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.014736 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.006967 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.007852 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.008714 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.009854 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.008228 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009830 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.009861 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.011698 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.008661 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013831 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.017186 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.013062 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.008629 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.007822 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.012532 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007008 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009611 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.011831 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.009266 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.017144 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.015822 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023593 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.030148 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.020810 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.007115 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.007961 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.008331 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.009418 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.006678 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.021976 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.010229 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.010173 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.007642 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.014390 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.007473 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.014280 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.197368 Printed all double excitations greater than 0.006468 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2605 % Double Excitation Contribution (+/-): 0.6567 % / 2.0828 % ||T1||/||T2|| : 5.9584 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 | 40 | | 0.582685 | | 2 3 | 2 1 | 41 | | -0.343938 | | 3 2 | 1 1 | 25 | | -0.582685 | | 3 2 | 2 1 | 26 | | 0.343938 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.007219 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.007219 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007779 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007779 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007779 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007779 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.007663 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007175 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.009817 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.016986 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.024710 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.031188 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.021518 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.014614 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.011975 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.022390 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.006885 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.007747 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.008135 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.009174 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.007078 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.012077 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.010451 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.014317 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.007702 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.011437 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.006987 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.007949 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.009134 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.009830 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.010437 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.014288 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.015915 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.013757 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.015062 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.007135 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.008029 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.008885 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.010059 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.008418 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.010048 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.010054 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.011930 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.014614 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.011975 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.022390 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.007511 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012875 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | -0.007078 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.012077 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.014317 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.011437 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.006987 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.009134 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.014714 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.012875 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.021807 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.023083 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.027228 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.015107 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.018438 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.010726 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.012083 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.007992 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.009444 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.014868 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.017459 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.007511 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007663 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.014714 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021807 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.027228 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.018438 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.009980 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.014459 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.017293 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.013083 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.008509 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.007725 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.012260 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.009830 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.010437 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.014288 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.015915 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.013757 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.015062 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | -0.007135 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | 0.008029 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.008885 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.010059 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.008418 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.010048 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.010054 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.011930 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.009980 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.014459 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.017293 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.013083 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.008509 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.007725 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.012260 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007175 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009817 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.012083 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.009444 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.017459 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.016986 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.024710 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.031188 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.021518 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.006885 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.007747 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.008135 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.009174 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.023083 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.010451 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.010726 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.007992 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.015107 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.007702 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.014868 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.197241 Printed all double excitations greater than 0.006621 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1072 % Double Excitation Contribution (+/-): 0.8041 % / 2.0887 % ||T1||/||T2|| : 5.7939 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 | 40 | | 0.383951 | | 2 3 | 2 1 | 41 | | 0.551345 | | 3 2 | 1 1 | 25 | | 0.383952 | | 3 2 | 2 1 | 26 | | 0.551347 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.007300 | | 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.007431 | | 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.007431 | | 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.007300 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.011248 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.016910 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.021664 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.014043 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.009784 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.007430 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.015617 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.009257 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.008722 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.009766 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.012422 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.013896 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.012782 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.014412 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.014970 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.019132 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.021585 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.024565 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.010476 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.017388 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.009776 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.011251 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.007561 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.009473 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.013192 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.015995 | | 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | 0.007441 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.006862 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.010947 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.012015 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.009016 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.009721 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.007275 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.007572 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.009784 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.007430 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.015617 | | 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.007083 | | 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | 0.006817 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.009901 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.011758 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.027132 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.014969 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.019132 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.024565 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.017388 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.011251 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.009473 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.015995 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.010326 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.027132 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.015847 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.018326 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.019518 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.013919 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.012077 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.006982 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.008105 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.010517 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.012527 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.007192 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.008753 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.009912 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.007567 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.009152 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.009901 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.011758 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.010326 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.015847 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.019518 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.012077 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.009257 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.015639 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021794 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.028203 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.019981 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.013582 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.011610 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.020573 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.006862 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.010947 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.012015 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.009016 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.009721 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.007275 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.007572 | | 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.007083 | | 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | 0.006817 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.015639 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021794 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.028203 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.019981 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.013582 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.011610 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.020573 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.008105 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.012526 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.011248 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.016910 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.021664 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.014043 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.008722 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.009766 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.012422 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.013896 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.012782 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.014412 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.007192 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.008753 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.009912 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.007567 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.009152 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.018326 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.021585 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.006981 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.009776 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.007561 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.013919 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.010476 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.010517 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.013192 | | 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | 0.007441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.197086 Printed all double excitations greater than 0.006803 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= 0.408007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.325499 8.857265 2 0.329368 8.962566 3 0.408003 11.102337 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.878968466151321 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3851 % Double Excitation Contribution (+/-): 0.6213 % / 1.9937 % ||T1||/||T2|| : 6.1026 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 | 40 | | 0.570566 | | 2 3 | 2 1 | 41 | | -0.354316 | | 3 2 | 1 1 | 25 | | 0.570566 | | 3 2 | 2 1 | 26 | | -0.354316 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007044 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.007044 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007583 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007689 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007689 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007583 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.007484 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007008 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009611 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.015822 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023593 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.030148 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.020811 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.014229 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.011654 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.021843 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.007115 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.007961 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.008331 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.009418 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | -0.007192 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.012195 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.010229 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.014623 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.007473 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.011584 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.007202 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.006554 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007894 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.009542 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.009580 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.010190 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.013944 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.015521 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.013445 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.014736 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.006967 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.007852 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.008714 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.009855 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.008228 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009830 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.009861 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.011698 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.014229 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.011654 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.021843 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.006582 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.007748 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012114 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | -0.007192 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.012195 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.014623 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.011584 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.007202 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.006554 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.009542 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.014284 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012114 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.021202 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.021976 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.026521 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.014390 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.017993 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.010173 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.011831 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.007643 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.009266 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.014280 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.017145 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.006678 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.006582 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.007748 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007484 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.014284 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021202 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.026521 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.017993 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.008661 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013831 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.017186 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.013062 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.008629 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.007822 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.012532 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.009580 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.010190 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.013944 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.015521 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.013445 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.014736 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.006967 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.007852 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.008714 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.009855 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.008228 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009830 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.009861 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.011698 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.008661 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013831 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.017186 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.013062 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.008629 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.007822 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.012532 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007008 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009611 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.011831 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.009266 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.017145 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.015823 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023593 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.030148 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.020811 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.007115 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.007961 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.008331 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.009418 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.006678 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.021976 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.010229 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.010173 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.007643 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.014390 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.007473 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.014280 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.197368 Printed all double excitations greater than 0.006468 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2605 % Double Excitation Contribution (+/-): 0.6567 % / 2.0828 % ||T1||/||T2|| : 5.9584 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 | 40 | | 0.582685 | | 2 3 | 2 1 | 41 | | -0.343938 | | 3 2 | 1 1 | 25 | | -0.582685 | | 3 2 | 2 1 | 26 | | 0.343938 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.007219 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.007219 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007779 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007779 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007779 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007779 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.007663 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007175 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.009817 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.016986 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.024710 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.031188 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.021518 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.014614 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.011975 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.022390 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.006885 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.007747 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.008135 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.009174 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.007078 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.012077 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.010451 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.014317 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.007702 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.011437 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.006987 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.007949 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.009134 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.009830 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.010437 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.014288 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.015915 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.013757 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.015062 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.007135 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.008029 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.008885 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.010059 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.008418 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.010048 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.010054 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.011930 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.014614 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.011975 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.022390 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.007511 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012875 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | -0.007078 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.012077 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.014317 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.011437 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.006987 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.009134 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.014714 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.012875 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.021807 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.023083 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.027228 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.015107 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.018438 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.010726 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.012083 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.007992 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.009444 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.014868 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.017459 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.007511 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007663 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.014714 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021807 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.027228 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.018438 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.009980 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.014459 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.017293 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.013083 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.008509 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.007725 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.012260 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.009830 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.010437 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.014288 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.015915 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.013757 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.015062 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | -0.007135 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | 0.008029 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.008885 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.010059 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.008418 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.010048 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.010054 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.011930 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.009980 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.014459 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.017293 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.013083 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.008509 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.007725 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.012260 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007175 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009817 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.012083 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.009444 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.017459 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.016986 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.024710 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.031188 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.021518 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.006885 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.007747 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.008135 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.009174 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.023083 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.010451 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.010726 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.007992 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.015107 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.007702 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.014868 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.197241 Printed all double excitations greater than 0.006621 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1072 % Double Excitation Contribution (+/-): 0.8041 % / 2.0887 % ||T1||/||T2|| : 5.7939 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 | 40 | | 0.383947 | | 2 3 | 2 1 | 41 | | 0.551347 | | 3 2 | 1 1 | 25 | | 0.383948 | | 3 2 | 2 1 | 26 | | 0.551349 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.007300 | | 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.007431 | | 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.007431 | | 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.007300 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.011248 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.016910 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.021664 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.014043 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.009784 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.007430 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.015617 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.009257 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.008722 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.009766 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.012423 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.013896 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.012782 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.014412 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.014970 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.019132 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.021585 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.024565 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.010476 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.017388 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.009776 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.011251 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.007561 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.009473 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.013192 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.015995 | | 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | 0.007441 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.006862 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.010947 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.012014 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.009016 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.009721 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.007275 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.007572 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.009784 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.007430 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.015617 | | 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.007083 | | 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | 0.006817 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.009901 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.011758 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.027132 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.014970 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.019132 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.024565 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.017388 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.011251 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.009473 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.015995 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.010326 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.027132 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.015847 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.018326 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.019517 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.013919 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.012077 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.006981 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.008105 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.010517 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.012526 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.007192 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.008753 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.009912 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.007567 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.009152 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.009901 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.011758 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.010326 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.015847 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.019517 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.012077 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.009257 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.015639 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021794 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.028203 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.019981 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.013582 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.011610 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.020573 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.006862 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.010947 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.012014 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.009016 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.009721 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.007275 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.007572 | | 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.007083 | | 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | 0.006817 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.015639 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021794 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.028203 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.019981 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.013582 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.011610 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.020573 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.008105 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.012526 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.011248 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.016910 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.021664 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.014043 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.008722 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.009766 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.012423 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.013896 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.012782 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.014412 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.007192 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.008753 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.009912 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.007567 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.009152 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.018326 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.021585 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.006981 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.009776 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.007561 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.013918 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.010476 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.010517 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.013192 | | 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | 0.007441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.197086 Printed all double excitations greater than 0.006803 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= 0.329368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.325468 8.856431 2 0.329373 8.962690 Converged root to diff. -0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.957599063244899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4544 % Double Excitation Contribution (+/-): 0.6037 % / 1.9419 % ||T1||/||T2|| : 6.1873 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 | 40 | | 0.570848 | | 2 3 | 2 1 | 41 | | -0.354353 | | 3 2 | 1 1 | 25 | | 0.570848 | | 3 2 | 2 1 | 26 | | -0.354353 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007039 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.007039 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007572 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007680 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007680 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007572 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.007438 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.006981 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009610 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.015391 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023071 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.029670 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.020504 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.014162 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.011583 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.021807 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.006965 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.007819 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.008218 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.009312 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | -0.006934 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011912 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.010012 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.014372 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.007345 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.011419 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.007160 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.006507 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007873 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.009523 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.009300 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.009938 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.013622 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.015209 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.013226 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.014533 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.006886 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.007776 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.008642 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.009784 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.008206 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009807 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.009852 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.011688 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.014162 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.011583 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.021807 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.006571 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.007736 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.011736 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | -0.006934 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011912 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.014372 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.011419 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.007160 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.006507 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.009523 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.013788 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.011736 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.020618 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.021459 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.025996 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.014075 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.017656 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.010091 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.011756 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.007570 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.009191 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.014244 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.017109 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.006636 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.006571 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.007736 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007438 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.013788 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020618 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.025996 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.017656 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.008428 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013564 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.016944 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.012903 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.008589 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.007779 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.012510 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.009300 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.009938 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.013622 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.015209 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.013226 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.014533 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.006886 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.007776 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.008642 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.009784 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.008206 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009807 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.009852 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.011688 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.008428 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013564 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.016944 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.012903 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.008589 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.007779 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.012510 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.006981 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009610 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.011756 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.009191 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.017109 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.015391 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023071 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.029670 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.020504 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.006965 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.007819 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.008218 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.009312 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.006636 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.021459 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.010012 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.010091 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.007570 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.014075 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.007345 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.014244 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.197438 Printed all double excitations greater than 0.006382 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3321 % Double Excitation Contribution (+/-): 0.6377 % / 2.0303 % ||T1||/||T2|| : 6.0401 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 | 40 | | 0.583060 | | 2 3 | 2 1 | 41 | | -0.343851 | | 3 2 | 1 1 | 25 | | -0.583060 | | 3 2 | 2 1 | 26 | | 0.343851 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.007214 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.007214 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007769 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007769 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007769 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007769 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.007617 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007148 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.009817 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.016597 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.024203 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.030706 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.021209 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.014545 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.011902 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.022354 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.006732 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.007600 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.008017 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.009062 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.006833 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.011812 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.010224 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.014072 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.007571 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.011277 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.006943 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.007921 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.009112 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.009540 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.010176 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.013954 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.015591 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.013530 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.014852 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.007052 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.007952 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.008811 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.009987 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.008396 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.010024 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.010045 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.011919 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.014545 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.011902 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.022354 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.007494 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012483 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | -0.006833 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011812 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.014072 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.011277 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.006943 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.009112 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.014216 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.012483 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.021219 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.022548 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.026698 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.014782 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.018096 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.010641 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.012007 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.007916 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.009367 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.014832 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.017426 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.007494 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007617 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.014216 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021219 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.026698 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.018096 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.009817 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.014221 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.017055 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.012928 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.008465 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.007680 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.012234 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.009540 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.010176 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.013954 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.015591 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.013530 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.014852 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | -0.007052 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | 0.007952 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.008811 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.009987 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.008396 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.010024 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.010045 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.011919 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.009817 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.014221 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.017055 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.012928 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.008465 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.007680 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.012234 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007148 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009817 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.012007 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.009367 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.017426 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.016597 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.024203 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.030706 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.021209 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.006732 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.007600 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.008017 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.009062 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.022548 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.010224 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.010641 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.007916 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.014782 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.007571 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.014832 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.197314 Printed all double excitations greater than 0.006534 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.325468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.325485 8.856887 Converged root to diff. -0.000017 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.961487241579263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4580 % Double Excitation Contribution (+/-): 0.6028 % / 1.9393 % ||T1||/||T2|| : 6.1918 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 | 40 | | 0.570839 | | 2 3 | 2 1 | 41 | | -0.354378 | | 3 2 | 1 1 | 25 | | 0.570839 | | 3 2 | 2 1 | 26 | | -0.354378 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007038 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.007038 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007572 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007680 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007680 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007572 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.007432 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.006977 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009604 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.015367 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023047 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.029644 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.020491 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.014158 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.011581 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.021800 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.006960 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.007813 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.008211 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.009305 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | -0.006929 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011900 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.010002 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.014361 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.007336 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.011410 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.007157 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.006505 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007869 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.009519 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.009287 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.009924 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.013607 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.015190 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.013214 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.014520 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.006882 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.007772 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.008635 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.009777 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.008202 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009802 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.009847 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.011682 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.014158 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.011581 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.021800 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.006567 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.007732 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.011721 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | -0.006929 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011900 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.014361 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.011410 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.007157 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.006505 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.009519 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.013770 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.011721 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.020594 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.021435 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.025968 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.014064 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.017644 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.010087 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.011752 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.007568 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.009189 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.014238 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.017103 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.006631 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.006567 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.007732 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007432 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.013770 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020594 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.025968 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.017644 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.008418 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013553 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.016935 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.012896 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.008588 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.007777 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.012506 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.009287 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.009924 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.013607 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.015190 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.013214 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.014520 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.006882 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.007772 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.008635 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.009777 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.008202 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009802 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.009847 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.011682 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.008418 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013553 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.016935 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.012896 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.008588 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.007777 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.012506 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.006977 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009604 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.011752 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.009189 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.017103 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.015367 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023047 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.029644 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.020491 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.006960 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.007813 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.008211 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.009305 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.006631 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.021435 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.010002 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.010087 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.007568 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.014064 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.007336 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.014238 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.197442 Printed all double excitations greater than 0.006378 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9671935330 Total MP2 energy: -107.2780378275 Total CC2 energy: -107.2819716074 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2328746 | 6.33684 | 51110.062 | 92.32 | | ^1A1 | 2 | 0.2998356 | 8.15894 | 65806.310 | 92.85 | | ^1A1 | 3 | 0.3065925 | 8.34281 | 67289.274 | 91.79 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2320641 | 6.31479 | 50932.186 | 96.90 | | ^3A1 | 2 | 0.2940508 | 8.00153 | 64536.698 | 97.59 | | ^3A1 | 3 | 0.2981243 | 8.11238 | 65430.728 | 97.44 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2330402 | 6.34135 | 51146.411 | 92.36 | | ^1B1 | 2 | 0.3010625 | 8.19233 | 66075.574 | 92.40 | | ^1B1 | 3 | 0.3155535 | 8.58665 | 69255.982 | 92.64 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2324124 | 6.32426 | 51008.622 | 97.26 | | ^3B1 | 2 | 0.2999624 | 8.16239 | 65834.136 | 97.04 | | ^3B1 | 3 | 0.3131821 | 8.52212 | 68735.520 | 97.30 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2330402 | 6.34135 | 51146.411 | 92.36 | | ^1B2 | 2 | 0.3010625 | 8.19233 | 66075.574 | 92.40 | | ^1B2 | 3 | 0.3155535 | 8.58665 | 69255.982 | 92.64 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2324124 | 6.32426 | 51008.622 | 97.26 | | ^3B2 | 2 | 0.2999624 | 8.16239 | 65834.136 | 97.04 | | ^3B2 | 3 | 0.3131821 | 8.52212 | 68735.520 | 97.30 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2998354 | 8.15894 | 65806.257 | 92.48 | | ^1A2 | 2 | 0.3010852 | 8.19295 | 66080.568 | 92.73 | | ^1A2 | 3 | 0.3764420 | 10.24351 | 82619.472 | 92.34 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2981266 | 8.11244 | 65431.232 | 97.44 | | ^3A2 | 2 | 0.3007663 | 8.18427 | 66010.578 | 97.31 | | ^3A2 | 3 | 0.3752734 | 10.21171 | 82362.988 | 97.19 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0490970283 2 ^1A1 -106.9821359954 3 ^1A1 -106.9753791130 1 ^3A1 -107.0499074904 2 ^3A1 -106.9879207713 3 ^3A1 -106.9838472698 1 ^1B1 -107.0489314094 2 ^1B1 -106.9809091391 3 ^1B1 -106.9664181328 1 ^3B1 -107.0495592235 2 ^3B1 -106.9820092100 3 ^3B1 -106.9687895331 1 ^1B2 -107.0489314094 2 ^1B2 -106.9809091391 3 ^1B2 -106.9664181328 1 ^3B2 -107.0495592235 2 ^3B2 -106.9820092100 3 ^3B2 -106.9687895331 1 ^1A2 -106.9821362371 2 ^1A2 -106.9808863813 3 ^1A2 -106.9055295906 1 ^3A2 -106.9838449759 2 ^3A2 -106.9812052788 3 ^3A2 -106.9066982176 Total SCF energy: -106.9671935330 Total RSTAR energy: -107.2819716074 Total CCSD energy: -107.2783036273 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2726354 | 7.41879 | 59836.552 | 95.40 | | ^1A1 | 2 | 0.3285543 | 8.94042 | 72109.329 | 95.37 | | ^1A1 | 3 | 0.3450991 | 9.39063 | 75740.505 | 95.22 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2707843 | 7.36842 | 59430.283 | 98.35 | | ^3A1 | 2 | 0.3185255 | 8.66752 | 69908.258 | 98.65 | | ^3A1 | 3 | 0.3249261 | 8.84169 | 71313.031 | 98.56 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2650718 | 7.21297 | 58176.545 | 95.21 | | ^1B1 | 2 | 0.3380141 | 9.19783 | 74185.524 | 95.46 | | ^1B1 | 3 | 0.3469428 | 9.44079 | 76145.134 | 95.39 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2623029 | 7.13762 | 57568.824 | 98.43 | | ^3B1 | 2 | 0.3356340 | 9.13306 | 73663.137 | 98.45 | | ^3B1 | 3 | 0.3433242 | 9.34233 | 75350.962 | 98.49 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2650718 | 7.21297 | 58176.545 | 95.21 | | ^1B2 | 2 | 0.3380141 | 9.19783 | 74185.524 | 95.46 | | ^1B2 | 3 | 0.3469428 | 9.44079 | 76145.134 | 95.39 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2623029 | 7.13762 | 57568.824 | 98.43 | | ^3B2 | 2 | 0.3356340 | 9.13306 | 73663.137 | 98.45 | | ^3B2 | 3 | 0.3433242 | 9.34233 | 75350.962 | 98.49 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3285535 | 8.94039 | 72109.152 | 95.19 | | ^1A2 | 2 | 0.3298773 | 8.97642 | 72399.690 | 95.43 | | ^1A2 | 3 | 0.4099834 | 11.15622 | 89980.950 | 95.31 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3249240 | 8.84163 | 71312.583 | 98.56 | | ^3A2 | 2 | 0.3293643 | 8.96246 | 72287.102 | 98.48 | | ^3A2 | 3 | 0.4083452 | 11.11164 | 89621.415 | 98.46 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0056682336 2 ^1A1 -106.9497493455 3 ^1A1 -106.9332044927 1 ^3A1 -107.0075193324 2 ^3A1 -106.9597781641 3 ^3A1 -106.9533775457 1 ^1B1 -107.0132317804 2 ^1B1 -106.9402895038 3 ^1B1 -106.9313608677 1 ^3B1 -107.0160007642 2 ^3B1 -106.9426696764 3 ^3B1 -106.9349793805 1 ^1B2 -107.0132317804 2 ^1B2 -106.9402895038 3 ^1B2 -106.9313608677 1 ^3B2 -107.0160007642 2 ^3B2 -106.9426696764 3 ^3B2 -106.9349793805 1 ^1A2 -106.9497501518 2 ^1A2 -106.9484263652 3 ^1A2 -106.8683202469 1 ^3A2 -106.9533795865 2 ^3A2 -106.9489393536 3 ^3A2 -106.8699584129 Total SCF energy: -106.9671935330 Total RSTAR energy: -107.2783036273 Total CC3 energy: -107.2869718584 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2686720 | 7.31094 | 58966.698 | 91.42 | | ^1A1 | 2 | 0.3282935 | 8.93332 | 72052.087 | 92.40 | | ^1A1 | 3 | 0.3422460 | 9.31299 | 75114.316 | 91.12 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2672693 | 7.27277 | 58658.828 | 96.57 | | ^3A1 | 2 | 0.3200066 | 8.70782 | 70233.334 | 97.64 | | ^3A1 | 3 | 0.3254833 | 8.85685 | 71435.324 | 97.46 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2633576 | 7.16632 | 57800.309 | 91.70 | | ^1B1 | 2 | 0.3356815 | 9.13436 | 73673.564 | 91.78 | | ^1B1 | 3 | 0.3467700 | 9.43609 | 76107.216 | 92.09 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2615228 | 7.11640 | 57397.630 | 97.09 | | ^3B1 | 2 | 0.3338899 | 9.08561 | 73280.367 | 96.96 | | ^3B1 | 3 | 0.3436519 | 9.35124 | 75422.878 | 97.22 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2633576 | 7.16632 | 57800.309 | 91.70 | | ^1B2 | 2 | 0.3356815 | 9.13436 | 73673.564 | 91.78 | | ^1B2 | 3 | 0.3467700 | 9.43609 | 76107.216 | 92.09 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2615228 | 7.11640 | 57397.630 | 97.09 | | ^3B2 | 2 | 0.3338899 | 9.08561 | 73280.367 | 96.96 | | ^3B2 | 3 | 0.3436519 | 9.35124 | 75422.878 | 97.22 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3282936 | 8.93332 | 72052.120 | 92.03 | | ^1A2 | 2 | 0.3296955 | 8.97147 | 72359.798 | 92.25 | | ^1A2 | 3 | 0.4093138 | 11.13800 | 89834.001 | 91.87 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3254846 | 8.85689 | 71435.616 | 97.46 | | ^3A2 | 2 | 0.3293728 | 8.96269 | 72288.972 | 97.33 | | ^3A2 | 3 | 0.4080034 | 11.10234 | 89546.393 | 97.11 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0182998116 2 ^1A1 -106.9586783908 3 ^1A1 -106.9447258515 1 ^3A1 -107.0197025694 2 ^3A1 -106.9669652396 3 ^3A1 -106.9614885705 1 ^1B1 -107.0236142685 2 ^1B1 -106.9512903993 3 ^1B1 -106.9402018641 1 ^3B1 -107.0254490128 2 ^3B1 -106.9530819347 3 ^3B1 -106.9433199360 1 ^1B2 -107.0236142685 2 ^1B2 -106.9512903993 3 ^1B2 -106.9402018641 1 ^3B2 -107.0254490128 2 ^3B2 -106.9530819347 3 ^3B2 -106.9433199360 1 ^1A2 -106.9586782399 2 ^1A2 -106.9572763581 3 ^1A2 -106.8776580312 1 ^3A2 -106.9614872416 2 ^3A2 -106.9575990632 3 ^3A2 -106.8789684662 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 14654.921 1473.825 Date and time (Linux) : Wed Oct 9 17:12:52 2019 Host name : nazare062.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 hours 4 minutes 17 seconds Total wall time used in DALTON: 24 minutes 34 seconds Date and time (Linux) : Wed Oct 9 17:12:52 2019 Host name : nazare062.cluster