************************************************************************ *************** 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 17:12:59 2019 Host name : nazare086.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **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 2.500 ******************************************************************* *********** 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 0.67424223 Isotope 1 3 : 0.00000000 0.00000000 -1.82575777 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 -1.8257577685 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6742422315 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 : 1.322943 0.000000 Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.322943 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 8.967581 0.000000 1.000000 0.000000 IC 8.967581 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 56356.22 MHz ( 1.879841 cm-1) @ Nuclear repulsion energy : 10.800000000000 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 0.59090678 1.50193512 5.00991629 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 1.12 seconds Total CPU time used in HERMIT: 1.16 seconds Total wall time used in HERMIT: 0.19 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 -26.383218 -2.540495 -1.578673 -0.700620 -0.180659 -0.105535 Huckel EWMO eigenvalues for symmetry : 2 -0.738449 -0.121551 Huckel EWMO eigenvalues for symmetry : 3 -0.738449 -0.121551 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:13:00 2019 Host name : nazare086.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 -Implicit frozen core calculation -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 0.36 seconds WALL time used in FORMSUP is 0.05 seconds @ 1 -106.839477734 1.75D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.972571 @ MULPOP Li 0.83; F -0.83; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.932359586 8.18D-01 -9.29D-02 4 1 1 0 Virial theorem: -V/T = 2.009822 @ MULPOP Li 0.38; F -0.38; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.953915330 9.87D-02 -2.16D-02 4 1 1 0 Virial theorem: -V/T = 1.996452 @ MULPOP Li 0.42; F -0.42; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -106.955117128 2.19D-02 -1.20D-03 4 1 1 0 Virial theorem: -V/T = 1.997060 @ MULPOP Li 0.41; F -0.41; ----------------------------------------------------------------------------- @ 5 -106.955221965 5.14D-03 -1.05D-04 4 1 1 0 Virial theorem: -V/T = 1.997068 @ MULPOP Li 0.41; F -0.41; ----------------------------------------------------------------------------- @ 6 -106.955228902 1.12D-03 -6.94D-06 4 1 1 0 Virial theorem: -V/T = 1.997087 @ MULPOP Li 0.41; F -0.41; ----------------------------------------------------------------------------- @ 7 -106.955229184 1.74D-04 -2.82D-07 4 1 1 0 Virial theorem: -V/T = 1.997090 @ MULPOP Li 0.41; F -0.41; ----------------------------------------------------------------------------- @ 8 -106.955229188 1.99D-05 -4.23D-09 4 1 1 0 Virial theorem: -V/T = 1.997089 @ MULPOP Li 0.41; F -0.41; ----------------------------------------------------------------------------- @ 9 -106.955229188 4.00D-06 -5.64D-11 4 1 1 0 Virial theorem: -V/T = 1.997089 @ MULPOP Li 0.41; F -0.41; ----------------------------------------------------------------------------- @ 10 -106.955229188 5.26D-07 -1.21D-12 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.955229188198 5.26D-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 -26.12436103 -2.40397931 -1.40545393 -0.52613685 0.00315177 0.06161846 0.11043240 0.19020872 0.23419848 0.30916131 0.38538590 0.56456795 0.73696890 0.75558761 0.77281254 0.97189426 1.15025603 1.30379213 1.53812180 2.15855164 2.55169203 3.28943763 3.97117625 4.56436964 2 B1 -0.50462124 0.04027821 0.14180309 0.27812131 0.39996585 0.72939333 0.76692737 0.95041169 0.97086593 1.29899594 2.78519623 4.36784002 7.52472895 7.53045610 9.18713795 9.45756423 3 B2 -0.50462124 0.04027821 0.14180309 0.27812131 0.39996585 0.72939333 0.76692737 0.95041169 0.97086593 1.29899594 2.78519623 4.36784002 7.52472895 7.53045610 9.18713795 9.45756423 4 A2 0.23419848 0.73696890 0.77281254 2.55169203 7.52503418 9.10925719 E(LUMO) : 0.00315177 au (symmetry 1) - E(HOMO) : -0.50462124 au (symmetry 3) ------------------------------------------ gap : 0.50777301 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.530 0.082 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.955229188198 @ Nuclear repulsion: 10.800000000000 @ Electronic energy: -117.755229188198 @ Final gradient norm: 0.000000525610 Date and time (Linux) : Wed Oct 9 17:13:00 2019 Host name : nazare086.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s -0.0002 -0.9854 -0.0921 0.0388 -0.0298 0.0045 0.0530 2 Li :s -0.0011 0.0109 0.2821 -0.6271 0.2482 -0.2160 0.8584 3 Li :s -0.0024 0.0255 -0.0240 0.0903 -0.4717 0.1782 1.0773 4 Li :s 0.0004 -0.0028 -0.1361 0.3145 1.1453 -0.6080 -2.8185 5 Li :pz -0.0048 0.1481 0.3998 -1.0806 -0.2111 -0.3496 -0.7271 6 Li :pz 0.0027 -0.0800 -0.2047 0.6121 0.0152 1.0129 -0.3724 7 Li :pz 0.0018 -0.0563 -0.1537 0.4139 -0.3711 -1.1678 0.7012 8 Li :dxx 0.0003 -0.0043 -0.0169 0.0345 0.0225 0.0126 -0.0466 9 Li :dyy 0.0003 -0.0043 -0.0169 0.0345 0.0225 0.0126 -0.0466 10 Li :dzz -0.0003 0.0075 0.0179 -0.0533 0.0276 -0.0469 -0.1114 11 Li :dxx 0.0004 -0.0035 -0.0149 0.0241 -0.0750 0.0059 0.2733 12 Li :dyy 0.0004 -0.0035 -0.0149 0.0241 -0.0750 0.0059 0.2733 13 Li :dzz 0.0002 -0.0053 -0.0156 0.0641 -0.0428 0.1467 0.4575 14 Li :fxxz -0.0001 -0.0024 -0.0064 0.0148 -0.0027 -0.0292 0.0161 15 Li :fyyz -0.0001 -0.0024 -0.0064 0.0148 -0.0027 -0.0292 0.0161 16 Li :fzzz -0.0002 0.0001 0.0020 -0.0025 -0.0004 -0.0308 0.0146 17 F :s -0.9946 0.0016 -0.0091 -0.0008 -0.0003 -0.0043 -0.0051 18 F :s 0.0182 -0.0609 0.9375 0.0575 -0.0270 0.0408 -0.0070 19 F :s -0.0069 0.0053 0.0117 -0.0263 0.0034 0.0070 -0.0004 20 F :s 0.0027 -0.0427 -0.0963 0.3197 -0.0473 0.0825 0.1238 21 F :pz 0.0006 0.0346 -0.0316 0.9344 0.0082 0.0155 0.0187 22 F :pz 0.0001 0.0018 -0.0260 0.0212 -0.0035 0.0269 0.0113 23 F :pz -0.0010 0.0061 0.0240 -0.0316 0.0091 -0.0619 -0.0951 27 F :dxx -0.0029 0.0044 0.0092 -0.0177 0.0034 0.0031 -0.0024 28 F :dyy -0.0029 0.0044 0.0092 -0.0177 0.0034 0.0031 -0.0024 29 F :dzz -0.0029 0.0003 0.0151 -0.0297 0.0019 0.0039 -0.0000 Orbital 8 9 10 11 12 13 14 1 Li :s 0.0852 0.0000 0.0545 -0.1226 -0.1691 -0.0000 0.0177 2 Li :s 0.8020 0.0000 0.0039 0.3625 -0.2932 -0.0000 0.0834 3 Li :s 0.4659 -0.0000 0.1103 -0.0726 0.7046 -0.0000 -0.2556 4 Li :s -1.5304 -0.0000 0.3254 1.7355 1.0615 0.0000 -0.2559 5 Li :pz -0.9514 0.0000 1.6872 -0.9028 2.6368 -0.0000 0.4429 6 Li :pz 1.9805 -0.0000 -2.6636 1.2337 -2.8145 0.0000 0.4245 7 Li :pz -0.3880 -0.0000 -0.0138 0.0830 -0.5730 0.0000 -0.3623 8 Li :dxx -0.0825 0.1242 -0.1461 0.1115 0.3586 -0.5893 0.1358 9 Li :dyy -0.0825 -0.1242 -0.1461 0.1115 0.3586 0.5893 0.1358 10 Li :dzz -0.0467 -0.0000 0.1753 0.4310 -0.0329 -0.0000 -0.2437 11 Li :dxx 0.4034 -0.5835 0.1738 -0.6151 -0.5745 0.3790 -0.0381 12 Li :dyy 0.4034 0.5835 0.1738 -0.6151 -0.5745 -0.3790 -0.0381 13 Li :dzz -0.2117 -0.0000 -0.8128 -0.9020 -0.0967 0.0000 0.4164 14 Li :fxxz -0.0825 0.0225 0.0624 -0.1138 0.2070 0.2965 -0.4936 15 Li :fyyz -0.0825 -0.0225 0.0624 -0.1138 0.2070 -0.2965 -0.4936 16 Li :fzzz -0.0940 -0.0000 0.1022 -0.0811 0.2786 -0.0000 0.1857 17 F :s -0.0060 -0.0000 0.0287 0.0149 0.0137 -0.0000 0.0089 18 F :s -0.1123 -0.0000 0.2682 0.1220 -0.1436 -0.0000 0.0845 19 F :s -0.0467 0.0000 -0.1078 -0.0007 0.0984 -0.0000 -0.0727 20 F :s 0.3673 0.0000 0.4337 -0.3010 -1.3017 0.0000 -0.1473 21 F :pz 0.0401 0.0000 0.1870 0.0167 0.2492 0.0000 -0.1648 22 F :pz 0.0805 -0.0000 -0.1464 -0.0404 -0.1659 -0.0000 0.0736 23 F :pz -0.0235 0.0000 0.3856 0.2971 0.1877 -0.0000 -0.2799 24 F :dxx -0.0040 -0.0001 -0.0130 -0.0020 0.0083 0.0016 -0.0078 25 F :dyy -0.0040 0.0001 -0.0130 -0.0020 0.0083 -0.0016 -0.0078 26 F :dzz -0.0031 -0.0000 -0.0116 -0.0003 0.0045 0.0000 -0.0061 27 F :dxx -0.0307 -0.0054 -0.0762 0.0049 0.0778 -0.0066 -0.0624 28 F :dyy -0.0307 0.0054 -0.0762 0.0049 0.0778 0.0066 -0.0624 29 F :dzz -0.0467 0.0000 -0.0814 -0.0051 0.0909 -0.0000 -0.0413 30 F :fxxz -0.0056 0.0005 0.0092 0.0024 0.0102 0.0007 -0.0041 31 F :fyyz -0.0056 -0.0005 0.0092 0.0024 0.0102 -0.0007 -0.0041 32 F :fzzz -0.0052 0.0000 0.0101 0.0024 0.0118 0.0000 -0.0041 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.3842 -0.2239 0.0390 0.3397 3.6362 0.0717 0.0000 2 Li :px 0.1440 0.5365 1.7671 -1.1326 -3.8240 -0.0755 0.0000 3 Li :px 0.1547 -1.1404 -1.0646 0.2409 -0.7353 -0.0162 -0.0000 4 Li :dxz -0.0290 -0.0173 0.0342 0.2527 -0.2232 0.8323 0.0000 5 Li :dxz -0.0260 0.1204 -0.3861 -1.1566 0.3319 -0.6645 -0.0000 6 Li :fxxx 0.0053 -0.0192 -0.0617 0.0367 0.2034 0.1202 -0.2041 7 Li :fxyy 0.0053 -0.0192 -0.0617 0.0367 0.2034 0.1202 0.6124 8 Li :fxzz -0.0042 -0.0162 -0.0655 0.0755 0.1836 -0.5587 -0.0000 9 F :px -0.9000 0.0651 -0.1216 0.2681 -0.2093 -0.0354 0.0000 10 F :px -0.0120 0.0098 -0.0150 -0.1677 0.0775 0.0290 0.0000 11 F :px -0.0383 0.0026 -0.0046 0.1874 -0.1464 0.2846 0.0000 13 F :dxz 0.0165 -0.0013 0.0028 0.0076 -0.0242 -0.0294 -0.0000 14 F :fxxx 0.0007 -0.0007 0.0011 0.0126 -0.0060 -0.0028 -0.0001 15 F :fxyy 0.0007 -0.0007 0.0011 0.0126 -0.0060 -0.0028 0.0002 16 F :fxzz -0.0009 -0.0007 0.0006 0.0130 -0.0046 -0.0029 0.0000 Orbital 8 9 10 11 1 Li :px 2.5891 -5.7102 -2.3252 -3.4700 2 Li :px -0.1317 2.1497 1.2481 1.8241 3 Li :px -1.3387 2.4342 0.8907 1.3290 4 Li :dxz -1.2835 -1.2319 -0.9523 -1.0353 5 Li :dxz 0.2649 0.2430 -0.4277 0.1402 6 Li :fxxx -0.2345 0.3785 0.0092 0.0896 7 Li :fxyy -0.2345 0.3785 0.0092 0.0896 8 Li :fxzz -0.9428 -0.3627 -0.6417 -0.3353 9 F :px 0.2245 0.2804 -0.1690 -0.2852 10 F :px 0.0291 0.0405 -1.6137 0.1115 11 F :px 1.0449 1.0074 3.0925 1.4433 12 F :dxz 0.0103 0.0182 0.0104 0.0033 13 F :dxz -0.0582 -0.0172 0.0512 -1.1323 14 F :fxxx -0.0038 -0.0041 0.1073 -0.0161 15 F :fxyy -0.0038 -0.0041 0.1073 -0.0161 16 F :fxzz -0.0022 -0.0039 0.1072 -0.0112 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.3842 -0.2239 0.0390 0.3397 3.6362 0.0717 -0.0000 2 Li :py 0.1440 0.5365 1.7671 -1.1326 -3.8240 -0.0755 0.0000 3 Li :py 0.1547 -1.1404 -1.0646 0.2409 -0.7353 -0.0162 0.0000 4 Li :dyz -0.0290 -0.0173 0.0342 0.2527 -0.2232 0.8323 -0.0000 5 Li :dyz -0.0260 0.1204 -0.3861 -1.1566 0.3319 -0.6645 -0.0000 6 Li :fxxy 0.0053 -0.0192 -0.0617 0.0367 0.2034 0.1202 0.6124 7 Li :fyyy 0.0053 -0.0192 -0.0617 0.0367 0.2034 0.1202 -0.2041 8 Li :fyzz -0.0042 -0.0162 -0.0655 0.0755 0.1836 -0.5587 -0.0000 9 F :py -0.9000 0.0651 -0.1216 0.2681 -0.2093 -0.0354 0.0000 10 F :py -0.0120 0.0098 -0.0150 -0.1677 0.0775 0.0290 -0.0000 11 F :py -0.0383 0.0026 -0.0046 0.1874 -0.1464 0.2846 0.0000 13 F :dyz 0.0165 -0.0013 0.0028 0.0076 -0.0242 -0.0294 -0.0000 14 F :fxxy 0.0007 -0.0007 0.0011 0.0126 -0.0060 -0.0028 0.0002 15 F :fyyy 0.0007 -0.0007 0.0011 0.0126 -0.0060 -0.0028 -0.0001 16 F :fyzz -0.0009 -0.0007 0.0006 0.0130 -0.0046 -0.0029 0.0000 Orbital 8 9 10 11 1 Li :py 2.5891 -5.7102 -2.3252 -3.4700 2 Li :py -0.1317 2.1497 1.2481 1.8241 3 Li :py -1.3387 2.4342 0.8907 1.3290 4 Li :dyz -1.2835 -1.2319 -0.9523 -1.0353 5 Li :dyz 0.2649 0.2430 -0.4277 0.1402 6 Li :fxxy -0.2345 0.3785 0.0092 0.0896 7 Li :fyyy -0.2345 0.3785 0.0092 0.0896 8 Li :fyzz -0.9428 -0.3627 -0.6417 -0.3353 9 F :py 0.2245 0.2804 -0.1690 -0.2852 10 F :py 0.0291 0.0405 -1.6137 0.1115 11 F :py 1.0449 1.0074 3.0925 1.4433 12 F :dyz 0.0103 0.0182 0.0104 0.0033 13 F :dyz -0.0582 -0.0172 0.0512 -1.1323 14 F :fxxy -0.0038 -0.0041 0.1073 -0.0161 15 F :fyyy -0.0038 -0.0041 0.1073 -0.0161 16 F :fyzz -0.0022 -0.0039 0.1072 -0.0112 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :dxy -0.2485 -1.1786 0.8493 -0.2279 0.0554 0.0817 2 Li :dxy 1.1669 0.7580 -0.4933 0.0673 -0.0332 -0.0219 3 Li :fxyz -0.0450 0.5929 0.8050 -0.2812 0.0287 0.1039 4 F :dxy 0.0003 0.0031 0.0127 -0.0092 -0.0274 1.1680 5 F :dxy 0.0107 -0.0132 0.0039 1.0561 0.0021 -0.6242 6 F :fxyz -0.0009 0.0013 0.0008 -0.0019 1.0008 0.0293 Total CPU time used in SIRIUS : 0.61 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 17:13:00 2019 Host name : nazare086.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1244 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4040 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 86 Number of t2 amplitudes : 8804 Total number of amplitudes in ccsd : 8890 Iter. 1: Coupled cluster MP2 energy : -107.2315556879841552 Iter. 1: Coupled cluster CC2 energy : -107.2314048788573899 Iter. 2: Coupled cluster CC2 energy : -107.2343389847733306 Iter. 3: Coupled cluster CC2 energy : -107.2353067908246800 Iter. 4: Coupled cluster CC2 energy : -107.2351734964400691 Iter. 5: Coupled cluster CC2 energy : -107.2351598244207338 Iter. 6: Coupled cluster CC2 energy : -107.2351810340058904 Iter. 7: Coupled cluster CC2 energy : -107.2351825610207783 Iter. 8: Coupled cluster CC2 energy : -107.2351816328986587 Iter. 9: Coupled cluster CC2 energy : -107.2351816484860052 Iter. 10: Coupled cluster CC2 energy : -107.2351815965552930 Iter. 11: Coupled cluster CC2 energy : -107.2351815929157937 CC2 energy converged to within 0.10D-07 is -107.235181592916 Final 2-norm of the CC vector function: 3.65165981D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9552291882 Total MP2 energy: -107.2315556880 Total CC2 energy: -107.2351815929 +--------------------------------------------+ ! 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: 8890 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2383996514 6.4871845090 2 0.3097893579 8.4297972428 3 0.3166147720 8.6155262064 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.996781941543929 @@ 1 2 -106.925392234984770 @@ 1 3 -106.918566820953046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4635 % Double Excitation Contribution : 7.5365 % ||T1||/||T2|| : 3.5027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.852671 | | 1 1 | 2 2 | 30 | | -0.305689 | | 1 1 | 3 2 | 31 | | 0.246461 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.056971 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.063488 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.072176 | | 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | 0.056702 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.063488 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.072176 | | 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | 0.056702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.192316 Printed all double excitations greater than 0.054905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0043 % Double Excitation Contribution : 6.9957 % ||T1||/||T2|| : 3.6462 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 | 57 | | 0.605348 | | 2 2 | 2 1 | 58 | | -0.289281 | | 3 3 | 1 1 | 72 | | -0.605348 | | 3 3 | 2 1 | 73 | | 0.289281 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.063754 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.062331 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.063754 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.062331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.192877 Printed all double excitations greater than 0.052899 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0758 % Double Excitation Contribution : 7.9242 % ||T1||/||T2|| : 3.4087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 30 | | 0.202212 | | 2 2 | 1 1 | 57 | | 0.611750 | | 2 2 | 2 1 | 58 | | -0.230346 | | 3 3 | 1 1 | 72 | | 0.611750 | | 3 3 | 2 1 | 73 | | -0.230346 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.062301 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.062187 | | 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.060744 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.062301 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.062187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.191912 Printed all double excitations greater than 0.056300 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 17694 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2376270435 6.4661607796 2 0.3037780196 8.2662204055 3 0.3079848407 8.3806938318 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.997554549407184 @@ 1 2 -106.931403573328680 @@ 1 3 -106.927196752191634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9573 % Double Excitation Contribution (+/-): 1.1113 % / 1.9314 % ||T1||/||T2|| : 5.6449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.867962 | | 1 1 | 2 2 | 30 | | -0.319302 | | 1 1 | 3 2 | 31 | | 0.249784 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.036686 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.036686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.196934 Printed all double excitations greater than 0.034887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6545 % Double Excitation Contribution (+/-): 0.9435 % / 1.4019 % ||T1||/||T2|| : 6.4526 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 | 57 | | 0.594392 | | 2 2 | 2 1 | 58 | | -0.321886 | | 3 3 | 1 1 | 72 | | 0.594392 | | 3 3 | 2 1 | 73 | | -0.321886 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (+) 1602 | 0.006389 | | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007210 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (+) 1604 | -0.006675 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.007175 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | 0.007768 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.010354 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.008432 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.008729 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.015872 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.016806 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.006953 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.006801 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.013511 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.013903 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | -0.006952 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | 0.007091 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | -0.006858 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | 0.007141 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.010409 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.010936 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | 0.007211 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | -0.007902 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.010088 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.010923 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.012452 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.013106 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | 0.006630 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.006934 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (+) 2562 | 0.006389 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.007210 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (+) 2564 | -0.006675 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.007175 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | 0.007768 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.010354 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.008432 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.008729 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.015872 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.016806 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.006953 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.006801 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.013511 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.013903 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.006952 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.007091 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | -0.006858 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | 0.007141 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.010409 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.010936 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | 0.007211 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | -0.007902 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.010088 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.010923 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.012452 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.013106 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.006630 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.006934 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.016359 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.027085 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.019158 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.010840 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.013762 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.021513 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.010452 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.008878 | | 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.007867 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.010536 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.026298 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.024797 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.014150 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.024257 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.023511 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.016798 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.016521 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.008795 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.009731 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.010449 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.011899 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.016789 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.018837 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.024797 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.014150 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.018437 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.011799 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.009031 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.010319 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | -0.007623 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.006803 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007329 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009122 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.024257 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.023511 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.011799 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.009031 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.016798 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.016521 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.010319 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | 0.007623 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.008795 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.009731 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.010449 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.011899 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | -0.006803 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.016789 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.018837 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007329 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009122 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.016359 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.027085 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.019158 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.010840 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.013762 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.021513 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.010452 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | -0.008878 | | 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.007867 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.010536 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006335 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.006878 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.006878 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006335 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.006878 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.006878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.197641 Printed all double excitations greater than 0.006126 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5010 % Double Excitation Contribution (+/-): 0.7308 % / 1.7681 % ||T1||/||T2|| : 6.2463 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 | 57 | | -0.610791 | | 2 2 | 2 1 | 58 | | 0.306277 | | 3 3 | 1 1 | 72 | | 0.610791 | | 3 3 | 2 1 | 73 | | -0.306277 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (+) 1602 | -0.006541 | | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | 0.007531 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (+) 1604 | 0.006850 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.007467 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | -0.008010 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.010703 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.008566 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.009082 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.016242 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.017722 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | -0.006913 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.013788 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.014485 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.006501 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.006970 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.007043 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.007401 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.010757 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.011301 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | -0.007503 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | 0.008154 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.010406 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.011280 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.012835 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.013525 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | -0.006346 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.006655 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (+) 2562 | 0.006541 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.007531 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (+) 2564 | -0.006850 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.007467 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | 0.008010 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.010703 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.008566 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.009082 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.016242 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.017722 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.006913 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.013788 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.014485 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.006501 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.006970 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | -0.007043 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | 0.007401 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.010757 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.011301 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | 0.007503 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | -0.008154 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.010406 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.011280 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.012835 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.013525 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.006346 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.006655 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | -0.017482 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.028438 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.020013 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | 0.011210 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | 0.014206 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | -0.022194 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | -0.010414 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.008788 | | 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | -0.007616 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | 0.010089 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | 0.029687 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | -0.014092 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | -0.027610 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.023112 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.027066 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.016065 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.018763 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | 0.009683 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | 0.009623 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | 0.011435 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | 0.011668 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | -0.018170 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | -0.018667 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.014092 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.027610 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | 0.019713 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | -0.008449 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | -0.012203 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.007198 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.010871 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | 0.008170 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | 0.007563 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.023112 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.027066 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.008449 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.012203 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.016065 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.018763 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.007198 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | 0.010871 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.009683 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.009623 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.011435 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.011668 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.018170 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.018667 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.008170 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.007563 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.017482 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.028438 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.020013 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.011210 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.014206 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.022194 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.010414 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | -0.008788 | | 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.007616 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.010089 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.006518 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | 0.007067 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.006886 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006518 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.006886 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197485 Printed all double excitations greater than 0.006323 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2427113867 6.6045127970 2 0.3068384996 8.3495003033 3 0.3243706351 8.8265739785 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.992470206165819 @@ 2 2 -106.928343093304960 @@ 2 3 -106.910810957802909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5627 % Double Excitation Contribution : 7.4373 % ||T1||/||T2|| : 3.5279 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 | 31 | | 0.852377 | | 1 2 | 2 1 | 32 | | -0.311508 | | 1 2 | 3 1 | 33 | | 0.237412 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.074674 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.080438 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | 0.064321 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.059395 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.062198 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.069637 | | 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | 0.054945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.192419 Printed all double excitations greater than 0.054543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5091 % Double Excitation Contribution : 7.4909 % ||T1||/||T2|| : 3.5142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.856638 | | 2 1 | 2 2 | 17 | | -0.403720 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.064082 | | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.076925 | | 2 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.055165 | | 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.061662 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.075516 | | 2 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.055091 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.059988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.192363 Printed all double excitations greater than 0.054739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7910 % Double Excitation Contribution : 7.2090 % ||T1||/||T2|| : 3.5877 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 | 31 | | 0.258980 | | 1 2 | 2 1 | 32 | | 0.823463 | | 1 2 | 3 1 | 33 | | 0.328655 | | 1 2 | 4 1 | 34 | | -0.193122 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.062829 | | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.084241 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.060663 | | 1 1 2 1 | 21 15 1 2 | 51 43 | 2739 | 0.054250 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.071127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.192656 Printed all double excitations greater than 0.053699 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2419338753 6.5833556351 2 0.3057131528 8.3188780581 3 0.3220488226 8.7633942474 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.993247717580843 @@ 2 2 -106.929468440142699 @@ 2 3 -106.913132770269428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3473 % Double Excitation Contribution (+/-): 0.8328 % / 1.8199 % ||T1||/||T2|| : 6.0578 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 | 31 | | 0.866210 | | 1 2 | 2 1 | 32 | | -0.331713 | | 1 2 | 3 1 | 33 | | 0.236527 | | 1 2 | 4 1 | 34 | | 0.209658 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.033862 | | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.040148 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.035323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.197329 Printed all double excitations greater than 0.032574 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0768 % Double Excitation Contribution (+/-): 1.0309 % / 1.8923 % ||T1||/||T2|| : 5.7628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.869278 | | 2 1 | 2 2 | 17 | | -0.423883 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | -0.034255 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.038551 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.035087 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.038226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.197055 Printed all double excitations greater than 0.034195 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3599 % Double Excitation Contribution (+/-): 0.8304 % / 1.8097 % ||T1||/||T2|| : 6.0727 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 | 31 | | 0.287425 | | 1 2 | 2 1 | 32 | | 0.824989 | | 1 2 | 3 1 | 33 | | 0.335917 | | 1 2 | 4 1 | 34 | | -0.214954 | | 1 2 | 6 1 | 36 | | 0.203887 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.038926 | | 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.035468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197342 Printed all double excitations greater than 0.032497 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 38 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2427113867 6.6045127970 2 0.3068384996 8.3495003033 3 0.3243706351 8.8265739785 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.992470206165805 @@ 3 2 -106.928343093304960 @@ 3 3 -106.910810957802909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5627 % Double Excitation Contribution : 7.4373 % ||T1||/||T2|| : 3.5279 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 | 37 | | 0.852377 | | 1 3 | 2 1 | 38 | | -0.311508 | | 1 3 | 3 1 | 39 | | 0.237412 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.062198 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.069637 | | 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | 0.054945 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.074674 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.080438 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | 0.064321 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.059395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.192419 Printed all double excitations greater than 0.054543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5091 % Double Excitation Contribution : 7.4909 % ||T1||/||T2|| : 3.5142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.856638 | | 3 1 | 2 2 | 17 | | -0.403720 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.061662 | | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.075516 | | 3 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.055091 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.064082 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.076925 | | 3 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.055165 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.059988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.192363 Printed all double excitations greater than 0.054739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7910 % Double Excitation Contribution : 7.2090 % ||T1||/||T2|| : 3.5877 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 | 37 | | 0.258980 | | 1 3 | 2 1 | 38 | | 0.823463 | | 1 3 | 3 1 | 39 | | 0.328655 | | 1 3 | 4 1 | 40 | | -0.193122 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 23 1 2 | 40 51 | 3240 | 0.054250 | | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.071127 | | 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.062829 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.084241 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.060663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.192656 Printed all double excitations greater than 0.053699 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 38 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2419338753 6.5833556351 2 0.3057131528 8.3188780581 3 0.3220488226 8.7633942474 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.993247717580829 @@ 3 2 -106.929468440142699 @@ 3 3 -106.913132770269414 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3473 % Double Excitation Contribution (+/-): 0.8328 % / 1.8199 % ||T1||/||T2|| : 6.0578 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 | 37 | | 0.866210 | | 1 3 | 2 1 | 38 | | -0.331713 | | 1 3 | 3 1 | 39 | | 0.236527 | | 1 3 | 4 1 | 40 | | 0.209658 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.035323 | | 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.033862 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.040148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.197329 Printed all double excitations greater than 0.032574 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0768 % Double Excitation Contribution (+/-): 1.0309 % / 1.8923 % ||T1||/||T2|| : 5.7628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.869278 | | 3 1 | 2 2 | 17 | | -0.423883 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.038226 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.034255 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.038551 | | 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.035087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.197055 Printed all double excitations greater than 0.034195 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3599 % Double Excitation Contribution (+/-): 0.8304 % / 1.8097 % ||T1||/||T2|| : 6.0727 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 | 37 | | 0.287425 | | 1 3 | 2 1 | 38 | | 0.824989 | | 1 3 | 3 1 | 39 | | 0.335917 | | 1 3 | 4 1 | 40 | | -0.214954 | | 1 3 | 6 1 | 42 | | 0.203887 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.035468 | | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.038926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197342 Printed all double excitations greater than 0.032497 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 7750 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3097891635 8.4297919516 2 0.3110377815 8.4637685767 3 0.3869610428 10.5297456107 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.925392429432478 @@ 4 2 -106.924143811396149 @@ 4 3 -106.848220550086054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6592 % Double Excitation Contribution : 7.3408 % ||T1||/||T2|| : 3.5528 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 | 28 | | 0.604204 | | 2 3 | 2 1 | 29 | | -0.288737 | | 3 2 | 1 1 | 13 | | 0.604241 | | 3 2 | 2 1 | 14 | | -0.288755 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.059167 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.059164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.192519 Printed all double excitations greater than 0.054188 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8986 % Double Excitation Contribution : 7.1014 % ||T1||/||T2|| : 3.6169 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 | 28 | | 0.606657 | | 2 3 | 2 1 | 29 | | -0.286091 | | 3 2 | 1 1 | 13 | | -0.606615 | | 3 2 | 2 1 | 14 | | 0.286071 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.058951 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.058957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.192768 Printed all double excitations greater than 0.053297 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5360 % Double Excitation Contribution : 7.4640 % ||T1||/||T2|| : 3.5210 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 | 28 | | 0.295470 | | 2 3 | 2 1 | 29 | | 0.592963 | | 3 2 | 1 1 | 13 | | 0.295360 | | 3 2 | 2 1 | 14 | | 0.592747 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.054866 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.054890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.192391 Printed all double excitations greater than 0.054641 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 15458 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3079868792 8.3807493015 2 0.3107175280 8.4550540348 3 0.3856093684 10.4929646773 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.927194713715380 @@ 4 2 -106.924464064930561 @@ 4 3 -106.849572224559907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5010 % Double Excitation Contribution (+/-): 0.7308 % / 1.7682 % ||T1||/||T2|| : 6.2463 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 | 28 | | 0.610753 | | 2 3 | 2 1 | 29 | | -0.306224 | | 3 2 | 1 1 | 13 | | 0.610859 | | 3 2 | 2 1 | 14 | | -0.306279 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006518 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006517 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.006885 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007066 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007065 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.006884 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010831 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.013855 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.021760 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.013944 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.012048 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.010236 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.007076 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.009476 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.008566 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.009082 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.016241 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.017722 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.013791 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.014487 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | -0.007045 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | 0.007403 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.010760 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.011304 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.007505 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.008156 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.010408 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.011283 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.012837 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.013527 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.014094 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.021170 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.023110 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.026068 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.016067 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.018094 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.009686 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010007 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.011438 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.012026 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.018174 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.019109 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.006912 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.006501 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.006970 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.006346 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.006654 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.009421 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.008448 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.010569 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.007199 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.009423 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.008169 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008176 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (+) 6424 | 0.006542 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007532 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006849 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007467 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.008009 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.010701 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (+) 5134 | 0.006543 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007533 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.006851 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007468 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | 0.008010 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.010703 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.015765 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023927 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.029434 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.020682 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.010293 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.008565 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.009080 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.016238 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.017718 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.013788 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.014484 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | -0.007043 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.007402 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.010758 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.011302 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.007504 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.008154 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.010407 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.011281 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023924 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.029429 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.020678 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010829 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.013853 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.021757 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.006911 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.006499 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.006968 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.010290 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.012044 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.010233 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.007075 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.009474 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.012835 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.013525 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.013942 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.006345 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.006653 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021167 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.026063 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.018091 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010005 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.012024 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.019106 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.015762 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.014091 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.009419 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.010566 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.009421 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008175 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.023107 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.008446 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.016064 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.007197 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.009684 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.011436 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.018171 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.008168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197485 Printed all double excitations greater than 0.006323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3693 % Double Excitation Contribution (+/-): 0.7622 % / 1.8685 % ||T1||/||T2|| : 6.0838 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 | 28 | | 0.620318 | | 2 3 | 2 1 | 29 | | -0.294051 | | 3 2 | 1 1 | 13 | | -0.620190 | | 3 2 | 2 1 | 14 | | 0.293993 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006627 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006629 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007006 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007006 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007008 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007008 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011045 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.014127 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.022178 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.014556 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.012025 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.010189 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.006877 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.009144 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.008747 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.009263 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.016569 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.018083 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.014055 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.014757 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.007186 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.007547 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.010950 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.011505 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.007654 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.008319 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.010608 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.011497 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.013065 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.013768 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.014841 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021869 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.024089 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.026691 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.016668 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.018435 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.010063 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.010150 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.011754 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.012145 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.018606 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.019379 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.006656 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.006736 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.009674 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.008529 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.010275 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.007390 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.009321 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.007978 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.007741 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (+) 6424 | 0.006662 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007673 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006973 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007604 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.008153 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.010898 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (+) 5134 | -0.006660 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.007671 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.006972 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007603 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | -0.008151 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.010896 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.018268 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.025343 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.030303 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.021256 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.008353 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.011318 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.008748 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.009265 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.016573 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.018087 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.014059 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.014760 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | -0.007187 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.007549 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.010952 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.011508 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.007655 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.008321 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.010610 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.011499 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.025347 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.030310 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.021261 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011048 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.014130 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.022182 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.006657 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.006737 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.008353 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.011320 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.012028 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.010191 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.006878 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.009146 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.013068 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.013771 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.014558 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021873 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.026696 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.018440 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010152 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.012147 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.019383 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.018271 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.014844 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.009676 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.010277 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.009322 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.007742 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.024094 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.008531 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.016672 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.007392 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.010065 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.011756 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.018609 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.197352 Printed all double excitations greater than 0.006488 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2773 % Double Excitation Contribution (+/-): 0.8397 % / 1.8830 % ||T1||/||T2|| : 5.9773 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 | 28 | | 0.317812 | | 2 3 | 2 1 | 29 | | 0.597519 | | 3 2 | 1 1 | 13 | | 0.317696 | | 3 2 | 2 1 | 14 | | 0.597293 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.006661 | | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.006894 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.006897 | | 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.006664 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.007272 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.012600 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.008417 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.027456 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.020235 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.010071 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.013877 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.020514 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.010223 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.011075 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.007644 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.007948 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.006716 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.006893 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.007313 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.024217 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.013215 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.014898 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.015919 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.010672 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.009571 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.010186 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.011208 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.007898 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.008746 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.014871 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.016208 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.013266 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.014205 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | 0.006658 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.010779 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.011394 | | 3 1 2 1 | 13 28 1 1 | 25 28 | (-) 5255 | -0.007110 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.009695 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.010529 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.012727 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.013419 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.015034 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.019380 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.022144 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.024143 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.013073 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.018114 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.009216 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.009249 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.011650 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.012185 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.017063 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.017949 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.009586 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.015110 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.017901 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.011290 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.007189 | | 2 1 3 1 | 7 27 1 1 | 34 27 | (+) 5222 | -0.006646 | | 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | 0.007231 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (+) 5227 | 0.007725 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.010315 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.016761 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021804 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.010226 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.011078 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.007646 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.007950 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.006719 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.015117 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.017907 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.011293 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.007275 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.012605 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.007901 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.008750 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.014878 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.016216 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.013272 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.014211 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | 0.006661 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.010783 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.011398 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.016762 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021812 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.027470 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.020245 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.010075 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.013881 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.020520 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.006896 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.007316 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.008422 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.007191 | | 3 2 2 2 | 10 2 1 1 | 22 58 | (+) 6512 | -0.006648 | | 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | 0.007233 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (+) 6517 | 0.007728 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.010318 | | 3 2 2 2 | 1 3 1 1 | 13 59 | (-) 6545 | -0.007112 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.009698 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.010532 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.012731 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.013423 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.013221 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.015925 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.009574 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.011213 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.009592 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.024224 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.015035 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.019387 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.024155 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.018123 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.009252 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.012189 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.017954 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.014903 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.022154 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.010674 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.013080 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.009219 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.011654 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.010191 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.017068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.197258 Printed all double excitations greater than 0.006600 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 86 Number of t2 amplitudes : 8804 Total number of amplitudes in ccsd : 8890 Iter. 1: Coupled cluster RSTAR energy : -107.2351815929157937 Iter. 1: Coupled cluster CCSD energy : -107.2254466200726597 Iter. 2: Coupled cluster CCSD energy : -107.2283139392191771 Iter. 3: Coupled cluster CCSD energy : -107.2297183035512376 Iter. 4: Coupled cluster CCSD energy : -107.2295975181265106 Iter. 5: Coupled cluster CCSD energy : -107.2295684925813788 Iter. 6: Coupled cluster CCSD energy : -107.2295615646314104 Iter. 7: Coupled cluster CCSD energy : -107.2295551638017059 Iter. 8: Coupled cluster CCSD energy : -107.2295520642424975 Iter. 9: Coupled cluster CCSD energy : -107.2295521621707763 Iter. 10: Coupled cluster CCSD energy : -107.2295521719034355 CCSD energy converged to within 0.10D-07 is -107.229552171903 Final 2-norm of the CC vector function: 3.67725449D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9552291882 Total RSTAR energy: -107.2351815929 Total CCSD energy: -107.2295521719 +--------------------------------------------+ ! 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: 8890 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 0.2776121053 7.5542096575 2 0.3377360240 9.1902647107 3 0.3536046512 9.6220720228 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.951940066644426 @@ 1 2 -106.891816147901238 @@ 1 3 -106.875947520681947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4430 % Double Excitation Contribution : 4.5570 % ||T1||/||T2|| : 4.5765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.841406 | | 1 1 | 2 2 | 30 | | -0.344885 | | 1 1 | 3 2 | 31 | | 0.252851 | | 1 1 | 4 2 | 32 | | 0.218759 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.047117 | | 2 1 2 1 | 9 1 1 2 | 65 29 | 2109 | 0.043803 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.047117 | | 3 1 3 1 | 9 1 1 2 | 80 29 | 3189 | 0.043803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.195390 Printed all double excitations greater than 0.042694 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4126 % Double Excitation Contribution : 4.5874 % ||T1||/||T2|| : 4.5606 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 | 57 | | 0.580695 | | 2 2 | 2 1 | 58 | | -0.336362 | | 3 3 | 1 1 | 72 | | -0.580695 | | 3 3 | 2 1 | 73 | | 0.336362 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.045799 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.045799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.195359 Printed all double excitations greater than 0.042837 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2993 % Double Excitation Contribution : 4.7007 % ||T1||/||T2|| : 4.5026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 30 | | 0.279438 | | 2 2 | 1 1 | 57 | | 0.594565 | | 2 2 | 2 1 | 58 | | -0.236965 | | 3 3 | 1 1 | 72 | | 0.594565 | | 3 3 | 2 1 | 73 | | -0.236965 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.044107 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.044107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.195243 Printed all double excitations greater than 0.043362 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 17694 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 0.2758557498 7.5064167947 2 0.3275452106 8.9129585713 3 0.3340750549 9.0906446750 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.953696422090502 @@ 1 2 -106.902006961321518 @@ 1 3 -106.895477116959739 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3682 % Double Excitation Contribution (+/-): 0.4847 % / 1.1472 % ||T1||/||T2|| : 7.7640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.844668 | | 1 1 | 2 2 | 30 | | -0.358077 | | 1 1 | 3 2 | 31 | | 0.253382 | | 1 1 | 4 2 | 32 | | 0.235020 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 1 | 34 1 | (+) 562 | -0.006090 | | 1 1 1 1 | 8 1 2 1 | 36 1 | (+) 631 | 0.006068 | | 1 1 1 1 | 13 1 2 1 | 41 1 | (+) 821 | -0.010495 | | 1 1 1 1 | 15 1 2 1 | 43 1 | (+) 904 | -0.005874 | | 1 1 1 1 | 16 1 2 1 | 44 1 | (-) 947 | 0.009142 | | 1 1 1 1 | 18 1 2 1 | 46 1 | (+) 1036 | 0.006371 | | 1 1 1 1 | 18 1 2 1 | 46 1 | (-) 1036 | 0.006977 | | 1 1 1 1 | 1 4 2 1 | 29 4 | (-) 410 | 0.006470 | | 1 1 1 1 | 1 6 2 1 | 29 6 | (-) 412 | -0.009092 | | 1 1 1 1 | 1 8 2 1 | 29 8 | (-) 414 | 0.009554 | | 1 1 1 1 | 1 13 2 1 | 29 13 | (-) 419 | -0.011979 | | 1 1 1 1 | 1 15 2 1 | 29 15 | (-) 421 | -0.006497 | | 1 1 1 1 | 1 16 2 1 | 29 16 | (-) 422 | -0.007169 | | 1 1 1 1 | 1 19 2 1 | 29 19 | (-) 425 | 0.006819 | | 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.008778 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.018786 | | 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | 0.018400 | | 1 1 1 1 | 10 1 2 2 | 38 29 | (-) 732 | -0.010048 | | 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.017146 | | 1 1 1 1 | 13 1 2 2 | 41 29 | (-) 849 | 0.011472 | | 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | 0.015193 | | 1 1 1 1 | 15 1 2 2 | 43 29 | (-) 932 | -0.021109 | | 1 1 1 1 | 16 1 2 2 | 44 29 | (-) 975 | 0.006486 | | 1 1 1 1 | 20 1 2 2 | 48 29 | (-) 1157 | -0.007062 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.007395 | | 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | -0.007811 | | 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | -0.006954 | | 1 1 1 1 | 14 2 2 2 | 42 30 | (-) 891 | -0.006461 | | 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | 0.008752 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.005322 | | 1 1 1 1 | 8 3 2 2 | 36 31 | (-) 661 | 0.005898 | | 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.005958 | | 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | -0.007162 | | 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | 0.005514 | | 1 1 1 1 | 15 4 2 2 | 43 32 | (-) 935 | -0.005695 | | 2 1 2 1 | 10 1 1 1 | 66 1 | (-) 2146 | 0.009944 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.009352 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.011421 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.015273 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.018639 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.019706 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.023729 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | 0.016093 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | 0.019460 | | 2 1 2 1 | 7 1 1 2 | 63 29 | (+) 1982 | -0.009589 | | 2 1 2 1 | 7 1 1 2 | 63 29 | (-) 1982 | -0.012557 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | -0.013008 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | -0.015619 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.018057 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.022030 | | 2 1 2 1 | 11 1 1 2 | 67 29 | (+) 2240 | 0.005625 | | 2 1 2 1 | 11 1 1 2 | 67 29 | (-) 2240 | 0.006379 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | -0.005426 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | -0.007746 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | 0.007891 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | 0.010173 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | -0.006022 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | -0.007988 | | 2 1 2 1 | 7 2 1 2 | 63 30 | (-) 1983 | 0.005484 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | 0.005194 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | 0.006437 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | -0.007673 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | -0.009479 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.006075 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | -0.005388 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | -0.006500 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | 0.005894 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | 0.007015 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | -0.005646 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | 0.005953 | | 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | -0.006460 | | 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | 0.005451 | | 2 1 2 1 | 9 4 1 2 | 65 32 | (-) 2112 | 0.005849 | | 3 1 3 1 | 10 1 1 1 | 81 1 | (-) 3241 | 0.009944 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.009352 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.011421 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.015273 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.018639 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.019706 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.023729 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | 0.016093 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | 0.019460 | | 3 1 3 1 | 7 1 1 2 | 78 29 | (+) 3032 | -0.009589 | | 3 1 3 1 | 7 1 1 2 | 78 29 | (-) 3032 | -0.012557 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | -0.013008 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | -0.015619 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.018057 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.022030 | | 3 1 3 1 | 11 1 1 2 | 82 29 | (+) 3350 | 0.005625 | | 3 1 3 1 | 11 1 1 2 | 82 29 | (-) 3350 | 0.006379 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | -0.005426 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | -0.007746 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | 0.007891 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | 0.010173 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | -0.006022 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | -0.007988 | | 3 1 3 1 | 7 2 1 2 | 78 30 | (-) 3033 | 0.005484 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | 0.005194 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | 0.006437 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | -0.007673 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | -0.009479 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.006075 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | -0.005388 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | -0.006500 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | 0.005894 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | 0.007015 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | -0.005646 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | 0.005953 | | 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | -0.006460 | | 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | 0.005451 | | 3 1 3 1 | 9 4 1 2 | 80 32 | (-) 3192 | 0.005849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198361 Printed all double excitations greater than 0.005110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6726 % Double Excitation Contribution (+/-): 0.4804 % / 0.8470 % ||T1||/||T2|| : 8.6219 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 | 57 | | 0.552839 | | 2 2 | 2 1 | 58 | | -0.367714 | | 3 3 | 1 1 | 72 | | 0.552839 | | 3 3 | 2 1 | 73 | | -0.367714 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.005555 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (+) 1604 | -0.004640 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.005707 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | 0.005098 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.008259 | | 2 1 2 1 | 2 13 1 1 | 58 13 | (-) 1666 | 0.005193 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.004823 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.008811 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.009699 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.005445 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.005348 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.008288 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.009072 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | -0.005889 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | 0.006310 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | 0.005040 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.006686 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.007561 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (+) 1693 | -0.005033 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.005416 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | 0.004728 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | -0.005874 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.006649 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.007907 | | 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | 0.004691 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.008324 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.009662 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | 0.005997 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.006766 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.005555 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (+) 2564 | -0.004640 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.005707 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | 0.005098 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.008259 | | 3 1 3 1 | 2 13 1 1 | 73 13 | (-) 2641 | 0.005193 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.004823 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.008811 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.009699 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.005445 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.005348 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.008288 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.009072 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.005889 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.006310 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | 0.005040 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.006686 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.007561 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (+) 2668 | -0.005033 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.005416 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | 0.004728 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | -0.005874 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.006649 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.007907 | | 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | 0.004691 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.008324 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.009662 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.005997 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.006766 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.008691 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.017113 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.013241 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.009217 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.011876 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.018654 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.008530 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.007342 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.005792 | | 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.008118 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.011429 | | 2 2 2 2 | 9 3 1 1 | 65 59 | (-) 2139 | 0.005270 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.013092 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.014569 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.006938 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.015177 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.013597 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.011344 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.010305 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.006301 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.007194 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.007753 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.008935 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.011973 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.014199 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.014569 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.006938 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.014207 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.011032 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.006712 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.009813 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | -0.005778 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.006044 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.006209 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007313 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.008514 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.015177 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.013597 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.011032 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.006712 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.007682 | | 3 2 3 2 | 4 3 1 1 | 75 59 | (+) 2834 | 0.004741 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.011344 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.010305 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.009813 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | 0.005778 | | 3 2 3 2 | 3 4 1 1 | 74 60 | (+) 2761 | 0.004741 | | 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.005777 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.006301 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.007194 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.007753 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.008935 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | 0.006044 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | -0.006209 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.011973 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.014199 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007313 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.008514 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.008691 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.017113 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.013241 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.009217 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.011876 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.018654 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.008530 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | -0.007342 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.005792 | | 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.008118 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.011429 | | 3 3 3 3 | 9 3 1 1 | 80 74 | (-) 3234 | 0.005270 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006395 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.006946 | | 1 2 2 1 | 17 2 1 1 | 47 2 | (-) 4824 | 0.004673 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.006946 | | 4 2 3 1 | 4 2 1 1 | 62 2 | (-) 5634 | -0.004673 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006395 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.006946 | | 4 3 2 1 | 4 2 1 1 | 34 2 | (-) 6384 | -0.004673 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.006946 | | 1 3 3 1 | 17 2 1 1 | 53 2 | (-) 7201 | -0.004673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.198668 Printed all double excitations greater than 0.004608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5730 % Double Excitation Contribution (+/-): 0.3198 % / 1.1073 % ||T1||/||T2|| : 8.3112 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 | 57 | | -0.575528 | | 2 2 | 2 1 | 58 | | 0.354097 | | 3 3 | 1 1 | 72 | | 0.575528 | | 3 3 | 2 1 | 73 | | -0.354097 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | 0.005976 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.006121 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | -0.005184 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.008722 | | 2 1 2 1 | 2 13 1 1 | 58 13 | (-) 1666 | -0.005173 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.005057 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.008896 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.010480 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | -0.005637 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.008321 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.009584 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.005302 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.006308 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.005298 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.006862 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.007946 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | -0.005354 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | -0.004922 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | 0.006188 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.006836 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.008278 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.008520 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.010108 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | -0.005587 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.006602 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.005976 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.006121 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | 0.005184 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.008722 | | 3 1 3 1 | 2 13 1 1 | 73 13 | (-) 2641 | 0.005173 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.005057 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.008896 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.010480 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.005637 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.008321 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.009584 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.005302 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.006308 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | 0.005298 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.006862 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.007946 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.005354 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | 0.004922 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | -0.006188 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.006836 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.008278 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.008520 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.010108 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.005587 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.006602 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | -0.009512 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.018319 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.014087 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | 0.009700 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | 0.012463 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | -0.019540 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | -0.008677 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.007376 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.005712 | | 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | -0.007980 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | 0.011125 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | 0.015660 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | -0.006591 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | -0.017202 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.012600 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.018184 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.009344 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.013752 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | 0.006499 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | 0.007788 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | 0.007763 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | 0.009806 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | -0.012340 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | -0.015092 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.006591 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.017202 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | 0.015937 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | -0.005882 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | -0.012306 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.005117 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.010924 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | -0.005295 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | -0.006907 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | 0.006801 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | 0.008550 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.012600 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.018184 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.005882 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.012306 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (-) 2760 | 0.008023 | | 3 2 3 2 | 4 3 1 1 | 75 59 | (-) 2834 | -0.005019 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.009344 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.013752 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.005117 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | 0.010924 | | 3 2 3 2 | 3 4 1 1 | 74 60 | (-) 2761 | -0.005019 | | 3 2 3 2 | 4 4 1 1 | 75 60 | (-) 2835 | 0.006099 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.006499 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.007788 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.007763 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.009806 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | 0.005295 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | -0.006907 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.012340 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.015092 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.006801 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.008550 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.009512 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.018319 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.014087 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.009700 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.012463 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.019540 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.008677 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | -0.007376 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.005712 | | 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.007980 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.011125 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.006674 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | 0.007237 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.007125 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006674 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007125 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.198568 Printed all double excitations greater than 0.004778 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 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 0.2735831810 7.4445770518 2 0.3436980676 9.3525001707 3 0.3548684865 9.6564627304 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.955968990896736 @@ 2 2 -106.885854104264354 @@ 2 3 -106.874683685395567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2484 % Double Excitation Contribution : 4.7516 % ||T1||/||T2|| : 4.4772 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 | 31 | | 0.845210 | | 1 2 | 2 1 | 32 | | -0.342605 | | 1 2 | 3 1 | 33 | | 0.243088 | | 1 2 | 4 1 | 34 | | 0.220741 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.047765 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.059913 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | 0.049529 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.057070 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.046958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195191 Printed all double excitations greater than 0.043596 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4928 % Double Excitation Contribution : 4.5072 % ||T1||/||T2|| : 4.6029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.816616 | | 2 1 | 2 2 | 17 | | -0.481024 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.047994 | | 2 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.043512 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.046523 | | 2 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.043036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.195441 Printed all double excitations greater than 0.042460 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4274 % Double Excitation Contribution : 4.5726 % ||T1||/||T2|| : 4.5683 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 | 31 | | 0.284196 | | 1 2 | 2 1 | 32 | | 0.796059 | | 1 2 | 3 1 | 33 | | 0.377484 | | 1 2 | 4 1 | 34 | | -0.200432 | | 1 2 | 6 1 | 36 | | 0.216478 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.059144 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.056567 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.045711 | | 1 1 2 1 | 28 15 1 2 | 58 43 | 2746 | 0.043525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.195374 Printed all double excitations greater than 0.042767 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 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 0.2706018371 7.3634505560 2 0.3413413517 9.2883706678 3 0.3514060005 9.5622436941 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.958950334849476 @@ 2 2 -106.888210820207235 @@ 2 3 -106.878146171375278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4592 % Double Excitation Contribution (+/-): 0.3810 % / 1.1598 % ||T1||/||T2|| : 7.9939 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 | 31 | | 0.843641 | | 1 2 | 2 1 | 32 | | -0.367361 | | 1 2 | 3 1 | 33 | | 0.237667 | | 1 2 | 4 1 | 34 | | 0.246893 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.029141 | | 2 1 1 1 | 6 14 2 2 | 21 42 | (-) 2645 | -0.028241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198453 Printed all double excitations greater than 0.024825 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4564 % Double Excitation Contribution (+/-): 0.4371 % / 1.1064 % ||T1||/||T2|| : 7.9865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.814512 | | 2 1 | 2 2 | 17 | | -0.500731 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 66 | -0.009636 | | 2 1 1 1 | 2 2 2 1 | 17 2 | (-) 81 | -0.009635 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 130 | 0.005423 | | 2 1 1 1 | 9 3 2 1 | 24 3 | (-) 152 | 0.005900 | | 2 1 1 1 | 14 21 1 1 | 14 21 | (-) 1294 | 0.006400 | | 2 1 1 1 | 1 21 2 1 | 16 21 | (+) 1296 | 0.005993 | | 2 1 1 1 | 1 21 2 1 | 16 21 | (-) 1296 | -0.009000 | | 2 1 1 1 | 3 21 2 1 | 18 21 | (+) 1298 | -0.005924 | | 2 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | 0.008950 | | 2 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | 0.009982 | | 2 1 1 1 | 8 21 2 1 | 23 21 | (-) 1303 | -0.011425 | | 2 1 1 1 | 10 21 2 1 | 25 21 | (+) 1305 | 0.005377 | | 2 1 1 1 | 10 21 2 1 | 25 21 | (-) 1305 | -0.005620 | | 2 1 1 1 | 11 21 2 1 | 26 21 | (-) 1306 | -0.007224 | | 2 1 1 1 | 13 21 2 1 | 28 21 | (+) 1308 | -0.006124 | | 2 1 1 1 | 14 21 2 1 | 29 21 | (-) 1309 | 0.006460 | | 2 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | 0.009823 | | 2 1 1 1 | 4 22 1 1 | 4 22 | (+) 1348 | 0.009345 | | 2 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | -0.016798 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | -0.018164 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.023294 | | 2 1 1 1 | 6 22 1 1 | 6 22 | (+) 1350 | 0.013370 | | 2 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | -0.017427 | | 2 1 1 1 | 9 22 1 1 | 9 22 | (+) 1353 | -0.009885 | | 2 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | 0.012495 | | 2 1 1 1 | 10 22 1 1 | 10 22 | (+) 1354 | -0.011531 | | 2 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | 0.014023 | | 2 1 1 1 | 11 22 1 1 | 11 22 | (+) 1355 | 0.018032 | | 2 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | -0.021539 | | 2 1 1 1 | 13 22 1 1 | 13 22 | (+) 1357 | 0.005428 | | 2 1 1 1 | 13 22 1 1 | 13 22 | (-) 1357 | -0.005992 | | 2 1 1 1 | 3 22 2 1 | 18 22 | (+) 1362 | -0.009471 | | 2 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | 0.010923 | | 2 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | 0.014926 | | 2 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | -0.017285 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.019783 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.023264 | | 2 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | 0.014731 | | 2 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | -0.017429 | | 2 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | -0.009645 | | 2 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | 0.012311 | | 2 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | -0.011501 | | 2 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | 0.013947 | | 2 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | 0.017916 | | 2 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | -0.021476 | | 2 1 1 1 | 13 22 2 1 | 28 22 | (+) 1372 | 0.005329 | | 2 1 1 1 | 13 22 2 1 | 28 22 | (-) 1372 | -0.005992 | | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.010575 | | 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1412 | 0.010950 | | 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1414 | -0.005692 | | 2 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | 0.010166 | | 2 1 1 1 | 9 23 1 1 | 9 23 | (-) 1417 | 0.006052 | | 2 1 1 1 | 10 23 1 1 | 10 23 | (-) 1418 | 0.008455 | | 2 1 1 1 | 11 23 1 1 | 11 23 | (-) 1419 | -0.012431 | | 2 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | 0.010239 | | 2 1 1 1 | 12 23 2 1 | 27 23 | (+) 1435 | 0.008673 | | 2 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | -0.013380 | | 2 1 1 1 | 13 23 2 1 | 28 23 | (+) 1436 | -0.007335 | | 2 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | 0.011850 | | 1 1 2 1 | 14 1 1 1 | 44 1 | (-) 44 | -0.008931 | | 1 1 2 1 | 16 1 1 1 | 46 1 | (-) 46 | -0.006618 | | 1 1 2 1 | 9 3 1 1 | 39 3 | (-) 167 | 0.005901 | | 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.008553 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.018752 | | 1 1 2 1 | 16 21 1 1 | 46 21 | (-) 1326 | -0.017291 | | 1 1 2 1 | 18 21 1 1 | 48 21 | (-) 1328 | 0.010191 | | 1 1 2 1 | 20 21 1 1 | 50 21 | (-) 1330 | -0.015759 | | 1 1 2 1 | 21 21 1 1 | 51 21 | (-) 1331 | -0.012383 | | 1 1 2 1 | 22 21 1 1 | 52 21 | (-) 1332 | -0.014850 | | 1 1 2 1 | 23 21 1 1 | 53 21 | (-) 1333 | 0.019488 | | 1 1 2 1 | 24 21 1 1 | 54 21 | (-) 1334 | -0.005649 | | 1 1 2 1 | 28 21 1 1 | 58 21 | (-) 1338 | 0.006670 | | 1 1 2 1 | 8 22 1 1 | 38 22 | (-) 1382 | 0.005257 | | 1 1 2 1 | 10 22 1 1 | 40 22 | (-) 1384 | -0.005719 | | 1 1 2 1 | 15 22 1 1 | 45 22 | (+) 1389 | -0.006008 | | 1 1 2 1 | 15 22 1 1 | 45 22 | (-) 1389 | 0.006692 | | 1 1 2 1 | 1 23 1 1 | 31 23 | (+) 1439 | 0.005897 | | 1 1 2 1 | 1 23 1 1 | 31 23 | (-) 1439 | -0.007339 | | 1 1 2 1 | 2 23 1 1 | 32 23 | (+) 1440 | 0.007850 | | 1 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | -0.009515 | | 1 1 2 1 | 3 23 1 1 | 33 23 | (+) 1441 | -0.010039 | | 1 1 2 1 | 3 23 1 1 | 33 23 | (-) 1441 | 0.012083 | | 1 1 2 1 | 10 23 1 1 | 40 23 | (+) 1448 | 0.005645 | | 1 1 2 1 | 10 23 1 1 | 40 23 | (-) 1448 | -0.006676 | | 1 1 2 1 | 11 23 1 1 | 41 23 | (+) 1449 | -0.009429 | | 1 1 2 1 | 11 23 1 1 | 41 23 | (-) 1449 | 0.011061 | | 1 1 2 1 | 12 23 1 1 | 42 23 | (+) 1450 | 0.011275 | | 1 1 2 1 | 12 23 1 1 | 42 23 | (-) 1450 | -0.013577 | | 1 1 2 1 | 13 23 1 1 | 43 23 | (+) 1451 | -0.010006 | | 1 1 2 1 | 13 23 1 1 | 43 23 | (-) 1451 | 0.011735 | | 1 1 2 1 | 16 23 1 1 | 46 23 | (+) 1454 | 0.005491 | | 1 1 2 1 | 16 23 1 1 | 46 23 | (-) 1454 | -0.007147 | | 1 1 2 1 | 17 23 1 1 | 47 23 | (+) 1455 | 0.007913 | | 1 1 2 1 | 17 23 1 1 | 47 23 | (-) 1455 | -0.009349 | | 1 1 2 1 | 18 23 1 1 | 48 23 | (+) 1456 | -0.009901 | | 1 1 2 1 | 18 23 1 1 | 48 23 | (-) 1456 | 0.012094 | | 4 1 3 1 | 6 22 1 1 | 64 22 | (-) 1408 | 0.005218 | | 4 1 3 1 | 6 24 1 1 | 64 24 | (-) 1536 | 0.005298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.198450 Printed all double excitations greater than 0.004970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4995 % Double Excitation Contribution (+/-): 0.3701 % / 1.1304 % ||T1||/||T2|| : 8.1021 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 | 31 | | 0.326016 | | 1 2 | 2 1 | 32 | | 0.777995 | | 1 2 | 3 1 | 33 | | 0.384145 | | 1 2 | 4 1 | 34 | | -0.222889 | | 1 2 | 6 1 | 36 | | 0.244108 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.026925 | | 1 1 2 1 | 13 15 1 2 | 43 43 | (-) 2731 | -0.027318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198494 Printed all double excitations greater than 0.024499 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 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 0.2735831810 7.4445770518 2 0.3436980676 9.3525001707 3 0.3548684865 9.6564627304 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.955968990896721 @@ 3 2 -106.885854104264354 @@ 3 3 -106.874683685395567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2484 % Double Excitation Contribution : 4.7516 % ||T1||/||T2|| : 4.4772 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 | 37 | | 0.845210 | | 1 3 | 2 1 | 38 | | -0.342605 | | 1 3 | 3 1 | 39 | | 0.243088 | | 1 3 | 4 1 | 40 | | 0.220741 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.046958 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.047765 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.059913 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | 0.049529 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.057070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195191 Printed all double excitations greater than 0.043596 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4928 % Double Excitation Contribution : 4.5072 % ||T1||/||T2|| : 4.6029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.816616 | | 3 1 | 2 2 | 17 | | -0.481024 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.046523 | | 3 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.043036 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.047994 | | 3 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.043512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.195441 Printed all double excitations greater than 0.042460 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4274 % Double Excitation Contribution : 4.5726 % ||T1||/||T2|| : 4.5683 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 | 37 | | 0.284196 | | 1 3 | 2 1 | 38 | | 0.796059 | | 1 3 | 3 1 | 39 | | 0.377484 | | 1 3 | 4 1 | 40 | | -0.200432 | | 1 3 | 6 1 | 42 | | 0.216478 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.045711 | | 1 1 3 1 | 11 23 1 2 | 47 51 | 3247 | 0.043525 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.059144 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.056567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.195374 Printed all double excitations greater than 0.042767 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 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 0.2706018371 7.3634505560 2 0.3413413517 9.2883706678 3 0.3514060005 9.5622436941 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.958950334849462 @@ 3 2 -106.888210820207235 @@ 3 3 -106.878146171375249 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4592 % Double Excitation Contribution (+/-): 0.3810 % / 1.1598 % ||T1||/||T2|| : 7.9939 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 | 37 | | 0.843641 | | 1 3 | 2 1 | 38 | | -0.367361 | | 1 3 | 3 1 | 39 | | 0.237667 | | 1 3 | 4 1 | 40 | | 0.246893 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.029141 | | 1 1 3 1 | 4 22 1 2 | 40 50 | (-) 3176 | -0.028241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198453 Printed all double excitations greater than 0.024825 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4564 % Double Excitation Contribution (+/-): 0.4371 % / 1.1064 % ||T1||/||T2|| : 7.9865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.814512 | | 3 1 | 2 2 | 17 | | -0.500731 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 66 | -0.009635 | | 3 1 1 1 | 2 2 2 1 | 17 2 | (-) 81 | -0.009636 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 130 | 0.005423 | | 3 1 1 1 | 9 3 2 1 | 24 3 | (-) 152 | 0.005901 | | 3 1 1 1 | 14 21 1 1 | 14 21 | (-) 1294 | 0.006400 | | 3 1 1 1 | 1 21 2 1 | 16 21 | (+) 1296 | 0.005993 | | 3 1 1 1 | 1 21 2 1 | 16 21 | (-) 1296 | -0.009000 | | 3 1 1 1 | 3 21 2 1 | 18 21 | (+) 1298 | -0.005924 | | 3 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | 0.008950 | | 3 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | 0.009982 | | 3 1 1 1 | 8 21 2 1 | 23 21 | (-) 1303 | -0.011425 | | 3 1 1 1 | 10 21 2 1 | 25 21 | (+) 1305 | 0.005377 | | 3 1 1 1 | 10 21 2 1 | 25 21 | (-) 1305 | -0.005620 | | 3 1 1 1 | 11 21 2 1 | 26 21 | (-) 1306 | -0.007224 | | 3 1 1 1 | 13 21 2 1 | 28 21 | (+) 1308 | -0.006124 | | 3 1 1 1 | 14 21 2 1 | 29 21 | (-) 1309 | 0.006460 | | 3 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | 0.010923 | | 3 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | -0.017285 | | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.023264 | | 3 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | -0.017429 | | 3 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | 0.012311 | | 3 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | 0.013947 | | 3 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | -0.021476 | | 3 1 1 1 | 13 22 1 1 | 13 22 | (-) 1357 | -0.005992 | | 3 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | 0.009823 | | 3 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | 0.009345 | | 3 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | -0.016798 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.018164 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.023294 | | 3 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | 0.013370 | | 3 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | -0.017427 | | 3 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | -0.009885 | | 3 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | 0.012495 | | 3 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | -0.011531 | | 3 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | 0.014023 | | 3 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | 0.018032 | | 3 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | -0.021539 | | 3 1 1 1 | 13 22 2 1 | 28 22 | (+) 1372 | 0.005428 | | 3 1 1 1 | 13 22 2 1 | 28 22 | (-) 1372 | -0.005992 | | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.010575 | | 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1412 | 0.010950 | | 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1414 | -0.005692 | | 3 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | 0.010166 | | 3 1 1 1 | 9 23 1 1 | 9 23 | (-) 1417 | 0.006052 | | 3 1 1 1 | 10 23 1 1 | 10 23 | (-) 1418 | 0.008455 | | 3 1 1 1 | 11 23 1 1 | 11 23 | (-) 1419 | -0.012431 | | 3 1 1 1 | 10 23 2 1 | 25 23 | (-) 1433 | -0.006676 | | 3 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | 0.011061 | | 3 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | -0.013577 | | 3 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | 0.011735 | | 4 1 2 1 | 1 23 1 1 | 31 23 | (-) 1439 | -0.007147 | | 4 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | -0.009349 | | 4 1 2 1 | 3 23 1 1 | 33 23 | (-) 1441 | 0.012094 | | 1 1 3 1 | 8 1 1 1 | 44 1 | (-) 44 | -0.008931 | | 1 1 3 1 | 10 1 1 1 | 46 1 | (-) 46 | -0.006618 | | 1 1 3 1 | 3 3 1 1 | 39 3 | (-) 167 | 0.005900 | | 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.008553 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.018752 | | 1 1 3 1 | 10 21 1 1 | 46 21 | (-) 1326 | -0.017291 | | 1 1 3 1 | 12 21 1 1 | 48 21 | (-) 1328 | 0.010191 | | 1 1 3 1 | 14 21 1 1 | 50 21 | (-) 1330 | -0.015759 | | 1 1 3 1 | 15 21 1 1 | 51 21 | (-) 1331 | -0.012383 | | 1 1 3 1 | 16 21 1 1 | 52 21 | (-) 1332 | -0.014850 | | 1 1 3 1 | 17 21 1 1 | 53 21 | (-) 1333 | 0.019488 | | 1 1 3 1 | 18 21 1 1 | 54 21 | (-) 1334 | -0.005649 | | 1 1 3 1 | 22 21 1 1 | 58 21 | (-) 1338 | 0.006670 | | 1 1 3 1 | 2 22 1 1 | 38 22 | (-) 1382 | 0.005257 | | 1 1 3 1 | 4 22 1 1 | 40 22 | (-) 1384 | -0.005719 | | 1 1 3 1 | 9 22 1 1 | 45 22 | (+) 1389 | -0.006008 | | 1 1 3 1 | 9 22 1 1 | 45 22 | (-) 1389 | 0.006692 | | 1 1 3 1 | 28 22 1 1 | 64 22 | (-) 1408 | 0.005218 | | 1 1 3 1 | 5 23 1 1 | 41 23 | (-) 1449 | 0.010239 | | 1 1 3 1 | 6 23 1 1 | 42 23 | (+) 1450 | 0.008673 | | 1 1 3 1 | 6 23 1 1 | 42 23 | (-) 1450 | -0.013380 | | 1 1 3 1 | 7 23 1 1 | 43 23 | (+) 1451 | -0.007335 | | 1 1 3 1 | 7 23 1 1 | 43 23 | (-) 1451 | 0.011850 | | 1 1 3 1 | 10 23 1 1 | 46 23 | (+) 1454 | 0.005897 | | 1 1 3 1 | 10 23 1 1 | 46 23 | (-) 1454 | -0.007339 | | 1 1 3 1 | 11 23 1 1 | 47 23 | (+) 1455 | 0.007850 | | 1 1 3 1 | 11 23 1 1 | 47 23 | (-) 1455 | -0.009515 | | 1 1 3 1 | 12 23 1 1 | 48 23 | (+) 1456 | -0.010039 | | 1 1 3 1 | 12 23 1 1 | 48 23 | (-) 1456 | 0.012083 | | 1 1 3 1 | 13 24 1 1 | 49 24 | (-) 1521 | 0.005298 | | 4 2 1 1 | 2 6 2 2 | 8 21 | (+) 6352 | -0.005645 | | 4 2 1 1 | 3 6 2 2 | 9 21 | (+) 6353 | 0.009429 | | 4 2 1 1 | 4 6 2 2 | 10 21 | (+) 6354 | -0.011275 | | 4 2 1 1 | 5 6 2 2 | 11 21 | (+) 6355 | 0.010006 | | 3 2 2 1 | 2 6 1 2 | 14 21 | (+) 6358 | -0.005491 | | 3 2 2 1 | 3 6 1 2 | 15 21 | (+) 6359 | -0.007913 | | 3 2 2 1 | 4 6 1 2 | 16 21 | (+) 6360 | 0.009901 | | 2 2 3 1 | 1 4 1 2 | 28 19 | (+) 6288 | 0.009471 | | 2 2 3 1 | 2 4 1 2 | 29 19 | (+) 6289 | -0.014926 | | 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.019783 | | 2 2 3 1 | 4 4 1 2 | 31 19 | (+) 6291 | -0.014731 | | 2 2 3 1 | 7 4 1 2 | 34 19 | (+) 6294 | 0.009645 | | 2 2 3 1 | 8 4 1 2 | 35 19 | (+) 6295 | 0.011501 | | 2 2 3 1 | 9 4 1 2 | 36 19 | (+) 6296 | -0.017916 | | 2 2 3 1 | 11 4 1 2 | 38 19 | (+) 6298 | -0.005329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.198450 Printed all double excitations greater than 0.004970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4995 % Double Excitation Contribution (+/-): 0.3701 % / 1.1304 % ||T1||/||T2|| : 8.1021 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 | 37 | | 0.326016 | | 1 3 | 2 1 | 38 | | 0.777995 | | 1 3 | 3 1 | 39 | | 0.384145 | | 1 3 | 4 1 | 40 | | -0.222889 | | 1 3 | 6 1 | 42 | | 0.244108 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.026925 | | 1 1 3 1 | 26 23 1 2 | 62 51 | (-) 3262 | -0.027318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198494 Printed all double excitations greater than 0.024499 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 7750 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 0.3377332298 9.1901886765 2 0.3390894977 9.2270946046 3 0.4192724677 11.4089842061 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.891818942106141 @@ 4 2 -106.890462674160801 @@ 4 3 -106.810279704244408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2357 % Double Excitation Contribution : 4.7643 % ||T1||/||T2|| : 4.4709 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 | 28 | | 0.580156 | | 2 3 | 2 1 | 29 | | -0.336046 | | 3 2 | 1 1 | 13 | | 0.580154 | | 3 2 | 2 1 | 14 | | -0.336045 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013477 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013477 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.014589 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.014459 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | 0.014459 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.014589 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.019613 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.025529 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.039487 | | 4 1 1 1 | 1 27 2 1 | 7 27 | 5195 | 0.009351 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.018052 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.023709 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.020155 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.010880 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.015893 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.021280 | | 4 1 1 1 | 3 3 1 2 | 3 31 | 5359 | -0.009808 | | 3 1 2 1 | 2 26 1 1 | 14 26 | 5160 | 0.010135 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.021057 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.019223 | | 3 1 2 1 | 8 26 1 1 | 20 26 | 5166 | -0.010656 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.015939 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.012494 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.016665 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.020295 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.026599 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.034029 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.025634 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.015848 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.019622 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.030456 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.010548 | | 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | -0.011822 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.010059 | | 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | 0.012398 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.012829 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.017758 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.019461 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.017217 | | 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | 0.008848 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.012876 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.016077 | | 3 1 2 1 | 6 3 1 2 | 18 31 | 5374 | -0.008806 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.008814 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.012056 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.012353 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.017580 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | 0.009412 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.008814 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.012056 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.012353 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.017580 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | 0.009412 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.020820 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.031828 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.041644 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.031946 | | 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | -0.009789 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.013852 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.020121 | | 4 2 1 2 | 2 1 1 1 | 2 57 | 6450 | 0.010135 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.021057 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.019223 | | 4 2 1 2 | 2 1 2 1 | 8 57 | 6456 | -0.010656 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.015939 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.012494 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.016665 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.031828 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.041645 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.031946 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.019613 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.025529 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.039487 | | 4 2 1 2 | 4 2 2 1 | 10 58 | 6500 | 0.009351 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.010548 | | 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | -0.011822 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.010059 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.013852 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.020121 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.023709 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.020155 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.010880 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.015893 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.021280 | | 4 2 1 2 | 6 6 1 1 | 6 62 | 6664 | -0.009809 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | -0.020295 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.018052 | | 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | -0.009789 | | 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | 0.012398 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.026599 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.034029 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.025634 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.015848 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.019622 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.030456 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.020820 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.012829 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.017758 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.019461 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.017217 | | 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | 0.008848 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.012876 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.016077 | | 2 2 3 2 | 6 5 1 1 | 33 61 | 6649 | -0.008806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.195178 Printed all double excitations greater than 0.008731 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4768 % Double Excitation Contribution : 4.5232 % ||T1||/||T2|| : 4.5944 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 | 28 | | 0.582180 | | 2 3 | 2 1 | 29 | | -0.334550 | | 3 2 | 1 1 | 13 | | -0.582177 | | 3 2 | 2 1 | 14 | | 0.334549 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | -0.013530 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013530 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | 0.014663 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014663 | | 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.008573 | | 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | 0.008573 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | 0.014663 | | 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | -0.008573 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.014663 | | 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | -0.008573 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | 0.019561 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.025408 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | -0.039446 | | 4 1 1 1 | 1 27 2 1 | 7 27 | 5195 | -0.009333 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | 0.017836 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.022296 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.019170 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.010630 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.015524 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.020911 | | 3 1 2 1 | 2 26 1 1 | 14 26 | 5160 | -0.010159 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.021160 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.019283 | | 3 1 2 1 | 8 26 1 1 | 20 26 | 5166 | 0.010695 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.016003 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.012543 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.016733 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.020375 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | -0.026375 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.033931 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.025585 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | 0.015891 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.019708 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | -0.030632 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.010539 | | 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.011779 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.010044 | | 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | 0.008514 | | 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | -0.012380 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.012360 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.017082 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.019062 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.016812 | | 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.008800 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.012857 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.016145 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.008773 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.012076 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.012357 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.017634 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | 0.009434 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.008773 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.012075 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.012357 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.017634 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.009434 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | 0.017836 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | -0.030128 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.041022 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.031455 | | 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | 0.009737 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.008606 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.017082 | | 4 2 1 2 | 2 1 1 1 | 2 57 | 6450 | 0.010159 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.021160 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.019283 | | 4 2 1 2 | 2 1 2 1 | 8 57 | 6456 | -0.010695 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.016003 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.012543 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.016733 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.030128 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.041022 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.031455 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.019561 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.025408 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.039446 | | 4 2 1 2 | 4 2 2 1 | 10 58 | 6500 | 0.009334 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.010539 | | 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | -0.011779 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.010045 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.008606 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.017082 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.022296 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.019170 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.010630 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.015524 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.020911 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | -0.020375 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.017836 | | 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | -0.009737 | | 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | -0.008514 | | 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | 0.012380 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.026375 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.033931 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.025585 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.015891 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.019708 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.030632 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.017836 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.012360 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.017082 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.019062 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.016812 | | 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | 0.008800 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.012857 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.016145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.195424 Printed all double excitations greater than 0.008507 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3480 % Double Excitation Contribution : 4.6520 % ||T1||/||T2|| : 4.5272 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 | 28 | | 0.360236 | | 2 3 | 2 1 | 29 | | 0.563262 | | 3 2 | 1 1 | 13 | | 0.360180 | | 3 2 | 2 1 | 14 | | 0.563175 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | 89 | 0.013075 | | 3 2 1 1 | 2 10 1 2 | 2 25 | 1538 | 0.013077 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.008919 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.009029 | | 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.014187 | | 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | 0.014032 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | 0.009030 | | 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | 0.014034 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.008920 | | 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.014190 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.012556 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.014984 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.025884 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.011011 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.039427 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.032531 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.018623 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.025708 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.037491 | | 4 1 1 1 | 3 1 2 2 | 9 29 | 5281 | 0.008985 | | 4 1 1 1 | 4 5 1 2 | 4 33 | 5444 | 0.012212 | | 4 1 1 1 | 5 5 1 2 | 5 33 | 5445 | -0.010462 | | 4 1 1 1 | 6 5 1 2 | 6 33 | 5446 | 0.011519 | | 4 1 1 1 | 4 5 2 2 | 10 33 | 5450 | -0.008917 | | 4 1 1 1 | 5 5 2 2 | 11 33 | 5451 | 0.009190 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.014524 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.011400 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.009360 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.009659 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.011319 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.012275 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.012829 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.021279 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.013355 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.010036 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.010941 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.020221 | | 3 1 2 1 | 4 28 1 1 | 16 28 | 5246 | 0.010111 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.019366 | | 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.019237 | | 3 1 2 1 | 10 28 1 1 | 22 28 | 5252 | -0.009802 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.016172 | | 3 1 2 1 | 13 28 1 1 | 25 28 | 5255 | 0.010649 | | 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | 0.015629 | | 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | -0.020477 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.013373 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.028507 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.031780 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.026971 | | 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.014910 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.020291 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.028670 | | 3 1 2 1 | 7 5 1 2 | 19 33 | 5459 | 0.011873 | | 3 1 2 1 | 9 5 1 2 | 21 33 | 5461 | 0.010760 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.011322 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.011320 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.012840 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.017015 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.026199 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.018046 | | 2 1 3 1 | 5 27 1 1 | 32 27 | 5220 | 0.011527 | | 2 1 3 1 | 7 27 1 1 | 34 27 | 5222 | -0.012162 | | 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | 0.016980 | | 2 1 3 1 | 14 27 1 1 | 41 27 | 5229 | 0.009590 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.016944 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.032939 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.014527 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.011402 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.009361 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.009660 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.011321 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.017018 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.026203 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.018049 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.012558 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.014987 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.025888 | | 4 2 1 2 | 4 3 1 1 | 4 59 | 6536 | 0.010112 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.019369 | | 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | 0.019240 | | 4 2 1 2 | 4 3 2 1 | 10 59 | 6542 | -0.009804 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.016175 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.016947 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.032943 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.039433 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.032536 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.018626 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.025712 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.037497 | | 4 2 1 2 | 6 4 2 1 | 12 60 | 6586 | 0.008986 | | 4 2 1 2 | 1 8 2 1 | 7 64 | 6749 | 0.012213 | | 4 2 1 2 | 2 8 2 1 | 8 64 | 6750 | -0.010464 | | 4 2 1 2 | 3 8 2 1 | 9 64 | 6751 | 0.011521 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | -0.012277 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.011013 | | 3 2 2 2 | 8 2 1 1 | 20 58 | 6510 | 0.011528 | | 3 2 2 2 | 10 2 1 1 | 22 58 | 6512 | -0.012164 | | 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | 0.016983 | | 3 2 2 2 | 1 3 1 1 | 13 59 | 6545 | 0.010651 | | 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | 0.015632 | | 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | -0.020480 | | 3 2 2 2 | 1 8 1 1 | 13 64 | 6755 | -0.008919 | | 3 2 2 2 | 2 8 1 1 | 14 64 | 6756 | 0.009191 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.012832 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.021283 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.013357 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.010037 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.010943 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.020224 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.012842 | | 2 2 3 2 | 2 2 1 1 | 29 58 | 6519 | 0.009592 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.013376 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.028512 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.031785 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.026975 | | 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.014913 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.020294 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.028675 | | 2 2 3 2 | 7 7 1 1 | 34 63 | 6734 | 0.011874 | | 2 2 3 2 | 9 7 1 1 | 36 63 | 6736 | 0.010762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.195293 Printed all double excitations greater than 0.008627 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 15458 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 0.3340730932 9.0905912946 2 0.3385670318 9.2128775841 3 0.4174517579 11.3594401733 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.895479078655427 @@ 4 2 -106.890985140069617 @@ 4 3 -106.812100414003339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5730 % Double Excitation Contribution (+/-): 0.3198 % / 1.1073 % ||T1||/||T2|| : 8.3111 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 | 28 | | 0.575526 | | 2 3 | 2 1 | 29 | | -0.354098 | | 3 2 | 1 1 | 13 | | 0.575524 | | 3 2 | 2 1 | 14 | | -0.354098 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006675 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006675 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007126 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007238 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007238 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007126 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.009687 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.012616 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.019574 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.006947 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.011710 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.009979 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.005671 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.008268 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.011238 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.005056 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.008896 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.010479 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.008321 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.009584 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | 0.005298 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.006863 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.007946 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.004922 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.006188 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.006836 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.008279 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.008521 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.010107 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.006590 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.011947 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.012601 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.016310 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.009344 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.012316 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.006499 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.007802 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.007763 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.009652 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.012341 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.015057 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.005638 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.005302 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.006308 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.005353 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.005587 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.006603 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.007149 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.005883 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.009272 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.005116 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.008320 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.005295 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.006620 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.006801 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008437 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.005977 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.006121 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.005184 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.008722 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.005977 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.006121 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | 0.005184 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.008722 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.008713 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.014767 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.020191 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.015523 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.005173 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.008789 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.005056 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.008896 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.010479 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.008321 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.009584 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.005298 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.006863 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.007946 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.004922 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.006188 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.006836 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.008279 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.014767 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.020191 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.015523 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.009687 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.012616 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.019574 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.005638 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.005302 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.006308 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.005353 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.008789 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.011710 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.009979 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.005671 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.008268 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.011238 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.008521 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.010107 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.006947 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.005173 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.005587 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.006603 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.011947 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.016310 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.012316 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.007802 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.009652 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.015057 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.008713 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.006590 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.007149 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.009272 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.008320 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.006620 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008437 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.012601 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.005883 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.009344 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.005116 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.006499 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.007763 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.005295 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.012341 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.006801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.198568 Printed all double excitations greater than 0.004778 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4928 % Double Excitation Contribution (+/-): 0.3339 % / 1.1733 % ||T1||/||T2|| : 8.0839 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 | 28 | | 0.589774 | | 2 3 | 2 1 | 29 | | -0.341210 | | 3 2 | 1 1 | 13 | | -0.589773 | | 3 2 | 2 1 | 14 | | 0.341210 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006864 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006864 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007339 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007339 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007339 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007339 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.009977 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.013003 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.020128 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.007243 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.011927 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.010087 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.005542 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.008107 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.010908 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.005166 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.009084 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.010722 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.008498 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.009784 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.005418 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.006992 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.008112 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.005048 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.006351 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007002 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.008474 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.008698 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.010324 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.007075 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.012393 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.013320 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.016817 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.009860 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.012650 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.006878 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.007984 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.008137 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.009835 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.012856 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.015358 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.005375 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.005086 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.006048 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.005135 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.005345 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.006321 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.007175 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.005979 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.009051 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.005280 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.008203 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.005420 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.006342 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.006754 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.007983 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.006129 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.006281 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.005307 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.008932 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.006129 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.006281 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | -0.005307 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.008932 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.010468 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.016054 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.021089 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.016192 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.004968 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.006855 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.009958 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.005166 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.009084 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.010722 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.008498 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.009784 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.005418 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.006992 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.008112 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.005048 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.006351 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007002 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.008474 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.016054 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.021089 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.016192 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.009977 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.013003 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.020128 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.005375 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.005086 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.006048 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.005135 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.006855 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.009958 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.011927 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.010087 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.005542 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.008107 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.010908 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.008698 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.010324 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.007243 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.004968 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.005345 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.006321 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.012393 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.016817 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.012650 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.007984 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.009835 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.015358 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.010468 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.007075 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.007175 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.009051 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.008203 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.006342 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.007983 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.013320 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.005979 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.009860 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.005280 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.006878 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.008137 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.005420 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.012856 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.006754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.198487 Printed all double excitations greater than 0.004911 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4826 % Double Excitation Contribution (+/-): 0.3677 % / 1.1497 % ||T1||/||T2|| : 8.0563 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 | 28 | | 0.387050 | | 2 3 | 2 1 | 29 | | 0.555193 | | 3 2 | 1 1 | 13 | | 0.387054 | | 3 2 | 2 1 | 14 | | 0.555200 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | -0.006433 | | 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | 0.006433 | | 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.006865 | | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007000 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.006999 | | 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.006865 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.006761 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.008165 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.013870 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.019257 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.015049 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.009136 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.012508 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.018466 | | 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | 0.005277 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.006661 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.007725 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.005418 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.006124 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.005028 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.005123 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.005075 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.006041 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.005512 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.006589 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.013510 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.008972 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.010361 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.011537 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.008212 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.007943 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.005422 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.006044 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.009028 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.010849 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.005018 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.008140 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.009600 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.008039 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.009533 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.006908 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.008008 | | 3 1 2 1 | 13 28 1 1 | 25 28 | (-) 5255 | -0.005261 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.006305 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.007727 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.008518 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.010137 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.008736 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.010699 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.012488 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.015456 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.007231 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012137 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.006158 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.007285 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.007757 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.009793 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.011422 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.014099 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.006069 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.006069 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.005881 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.010808 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.014151 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.010313 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.005692 | | 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | 0.005968 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (+) 5227 | 0.004964 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.008377 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.009998 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.013533 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.006661 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.007725 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.005418 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.006124 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.005028 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.005123 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.005075 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.006041 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.010808 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.014151 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.010313 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.006761 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.008165 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.013870 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.005018 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.008140 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.009600 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.008039 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.009533 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.006908 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.008008 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.009997 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.013533 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.019256 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.015049 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.009136 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.012508 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.018466 | | 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | 0.005277 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.005512 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.006589 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.005692 | | 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | 0.005968 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (+) 6517 | 0.004964 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.008376 | | 3 2 2 2 | 1 3 1 1 | 13 59 | (-) 6545 | -0.005261 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.006305 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.007727 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.008517 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.010137 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.008972 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.011537 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.007943 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.005422 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.006044 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.010849 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.005881 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013510 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.008736 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.010699 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.015456 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012137 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.007285 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.009793 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.014099 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.010361 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.012487 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.008212 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.007230 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.006158 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.007757 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.009028 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.011421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.198477 Printed all double excitations greater than 0.004927 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 86 Number of t2 amplitudes : 8804 Total number of amplitudes in ccsd : 8890 Iter. 1: Coupled cluster RSTAR energy : -107.2295521719034355 Iter. 1: Coupled cluster CC3 energy : -107.2381636648201493 Iter. 2: Coupled cluster CC3 energy : -107.2376405226383724 Iter. 3: Coupled cluster CC3 energy : -107.2377392740298916 Iter. 4: Coupled cluster CC3 energy : -107.2377946877184343 Iter. 5: Coupled cluster CC3 energy : -107.2377989559472411 Iter. 6: Coupled cluster CC3 energy : -107.2377941999351663 Iter. 7: Coupled cluster CC3 energy : -107.2377945836642965 Iter. 8: Coupled cluster CC3 energy : -107.2377949761073950 Iter. 9: Coupled cluster CC3 energy : -107.2377948748502376 Iter. 10: Coupled cluster CC3 energy : -107.2377949094432523 Iter. 11: Coupled cluster CC3 energy : -107.2377949125231282 CC3 energy converged to within 0.10D-07 is -107.237794912523 Final 2-norm of the CC vector function: 5.32541790D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9552291882 Total RSTAR energy: -107.2295521719 Total CC3 energy: -107.2377949125 +--------------------------------------------+ ! 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: 8890 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= 0.353605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2739608205 7.4548531458 2 0.3376708709 9.1884918050 3 0.3512895622 9.5590752451 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.963834091995778 @@ 1 2 -106.900124041607313 @@ 1 3 -106.886505350356941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3628 % Double Excitation Contribution : 8.6372 % ||T1||/||T2|| : 3.2524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.824689 | | 1 1 | 2 2 | 30 | | -0.330943 | | 1 1 | 3 2 | 31 | | 0.254597 | | 1 1 | 4 2 | 32 | | 0.210947 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.068522 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.078102 | | 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | 0.061725 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.068522 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.078102 | | 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | 0.061725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.191168 Printed all double excitations greater than 0.058778 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5591 % Double Excitation Contribution : 7.4409 % ||T1||/||T2|| : 3.5269 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 | 57 | | 0.570748 | | 2 2 | 2 1 | 58 | | -0.333027 | | 3 3 | 1 1 | 72 | | -0.570748 | | 3 3 | 2 1 | 73 | | 0.333027 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.064137 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.063163 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.064137 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.063163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.192415 Printed all double excitations greater than 0.054556 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4788 % Double Excitation Contribution : 8.5212 % ||T1||/||T2|| : 3.2765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 30 | | 0.225653 | | 2 2 | 1 1 | 57 | | 0.591089 | | 2 2 | 2 1 | 58 | | -0.248819 | | 3 3 | 1 1 | 72 | | 0.591089 | | 3 3 | 2 1 | 73 | | -0.248819 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.062943 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.063330 | | 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.059930 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.062943 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.063330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.191289 Printed all double excitations greater than 0.058382 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= 0.351290 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273967 7.455015 2 0.337673 9.188546 3 0.351294 9.559206 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.886500547989769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3707 % Double Excitation Contribution : 8.6293 % ||T1||/||T2|| : 3.2540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.824729 | | 1 1 | 2 2 | 30 | | -0.330962 | | 1 1 | 3 2 | 31 | | 0.254604 | | 1 1 | 4 2 | 32 | | 0.210944 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.068468 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.078055 | | 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | 0.061692 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.068468 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.078055 | | 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | 0.061692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.191176 Printed all double excitations greater than 0.058751 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5638 % Double Excitation Contribution : 7.4362 % ||T1||/||T2|| : 3.5281 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 | 57 | | 0.570780 | | 2 2 | 2 1 | 58 | | -0.333008 | | 3 3 | 1 1 | 72 | | -0.570780 | | 3 3 | 2 1 | 73 | | 0.333008 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.064104 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.063141 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.064104 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.063141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.192420 Printed all double excitations greater than 0.054539 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4860 % Double Excitation Contribution : 8.5140 % ||T1||/||T2|| : 3.2780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 30 | | 0.225659 | | 2 2 | 1 1 | 57 | | 0.591111 | | 2 2 | 2 1 | 58 | | -0.248828 | | 3 3 | 1 1 | 72 | | 0.591111 | | 3 3 | 2 1 | 73 | | -0.248828 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.062905 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.063299 | | 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.059882 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.062905 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.063299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.191297 Printed all double excitations greater than 0.058358 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= 0.337673 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273990 7.455659 2 0.337672 9.188517 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.900123103935570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4172 % Double Excitation Contribution : 8.5828 % ||T1||/||T2|| : 3.2636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.824949 | | 1 1 | 2 2 | 30 | | -0.331038 | | 1 1 | 3 2 | 31 | | 0.254653 | | 1 1 | 4 2 | 32 | | 0.210994 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.068109 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.077740 | | 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | 0.061480 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.068109 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.077740 | | 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | 0.061480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.191225 Printed all double excitations greater than 0.058593 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5902 % Double Excitation Contribution : 7.4098 % ||T1||/||T2|| : 3.5349 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 | 57 | | 0.570900 | | 2 2 | 2 1 | 58 | | -0.333005 | | 3 3 | 1 1 | 72 | | -0.570900 | | 3 3 | 2 1 | 73 | | 0.333005 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.063903 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.062999 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.063903 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.062999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.192448 Printed all double excitations greater than 0.054442 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.273990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274128 7.459390 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.274128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274128 7.459398 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 -106.963667067984844 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6197 % Double Excitation Contribution : 8.3803 % ||T1||/||T2|| : 3.3065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.825737 | | 1 1 | 2 2 | 30 | | -0.331683 | | 1 1 | 3 2 | 31 | | 0.254666 | | 1 1 | 4 2 | 32 | | 0.211510 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.066535 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.076365 | | 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | 0.060526 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.066535 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.076365 | | 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | 0.060526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.191436 Printed all double excitations greater than 0.057898 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 17694 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= 0.334075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2726394566 7.4188970043 2 0.3291660252 8.9570631794 3 0.3347772904 9.1097534736 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.965155455925498 @@ 1 2 -106.908628887367826 @@ 1 3 -106.903017622132012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5630 % Double Excitation Contribution (+/-): 1.2062 % / 2.2307 % ||T1||/||T2|| : 5.3005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.840199 | | 1 1 | 2 2 | 30 | | -0.346931 | | 1 1 | 3 2 | 31 | | 0.258750 | | 1 1 | 4 2 | 32 | | 0.228192 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.039619 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.039619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.196533 Printed all double excitations greater than 0.037078 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7075 % Double Excitation Contribution (+/-): 0.9818 % / 1.3107 % ||T1||/||T2|| : 6.5284 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 | 57 | | 0.553405 | | 2 2 | 2 1 | 58 | | -0.364076 | | 3 3 | 1 1 | 72 | | 0.553405 | | 3 3 | 2 1 | 73 | | -0.364076 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.006779 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.006611 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.008880 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.007778 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.008060 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.014519 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.015258 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.008369 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.007939 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.012157 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.012769 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | -0.008094 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | 0.008405 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | 0.006570 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.008605 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.009468 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (+) 1693 | -0.006237 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.006569 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | -0.006913 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.007696 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.009037 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.009222 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.010579 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | 0.006584 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.007327 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.006779 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.006611 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.008880 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.007778 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.008060 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.014519 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.015258 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.008369 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.007939 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.012157 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.012769 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.008094 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.008405 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | 0.006570 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.008605 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.009468 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (+) 2668 | -0.006237 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.006569 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | -0.006913 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.007696 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.009037 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.009222 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.010579 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.006584 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007327 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.013448 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.024410 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.018391 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.010695 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.014053 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.020481 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.011782 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.009750 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.006620 | | 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.009472 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.012334 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.025301 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.026284 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.011961 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.024459 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.021238 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.017943 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.015615 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.007779 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.008767 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.009833 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.011072 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.013472 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.015929 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.026284 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.011961 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.023614 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.016507 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.010096 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.014312 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | -0.008297 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.007377 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.007573 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007884 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009359 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.024459 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.021238 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.016507 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.010096 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.009866 | | 3 2 3 2 | 4 3 1 1 | 75 59 | (+) 2834 | 0.006072 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.017943 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.015615 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.014312 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | 0.008297 | | 3 2 3 2 | 3 4 1 1 | 74 60 | (+) 2761 | 0.006072 | | 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.007340 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.007779 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.008767 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.009833 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.011072 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | 0.007377 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | -0.007573 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.013472 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.015929 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007884 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009359 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.013448 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.024410 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.018391 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.010695 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.014053 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.020481 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.011782 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | -0.009750 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.006620 | | 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.009472 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.012334 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006779 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007403 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007403 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006779 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007403 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.197694 Printed all double excitations greater than 0.006056 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5300 % Double Excitation Contribution (+/-): 0.5849 % / 1.8851 % ||T1||/||T2|| : 6.2838 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 | 57 | | -0.573357 | | 2 2 | 2 1 | 58 | | 0.351620 | | 3 3 | 1 1 | 72 | | 0.573357 | | 3 3 | 2 1 | 73 | | -0.351620 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | 0.007268 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.007085 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.009347 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.007909 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.008402 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.014742 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.016428 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | 0.007481 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | -0.008396 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.012287 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.013448 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.007458 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.008444 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.006890 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.008836 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.009932 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | -0.006538 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | 0.007261 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.007893 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.009433 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.009402 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.011040 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.007206 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.007268 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.007085 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.009347 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.007909 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.008402 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.014742 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.016428 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.007481 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.008396 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.012287 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.013448 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.007458 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.008444 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | 0.006890 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.008836 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.009932 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.006538 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | -0.007261 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.007893 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.009433 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.009402 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.011040 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007206 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | -0.014598 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.026008 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.019490 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | 0.011226 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | 0.014716 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | -0.021389 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | -0.012033 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.009836 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.006581 | | 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | -0.009390 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | 0.012094 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | 0.028104 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | -0.012042 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | -0.029046 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.020716 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.027682 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.014905 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.020573 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | 0.008153 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | 0.009297 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | 0.009904 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | 0.012037 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | -0.013989 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | -0.016721 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.012042 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.029046 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | 0.025065 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | -0.009370 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | -0.017609 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.007707 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.015277 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | -0.006702 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | -0.008266 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | 0.007632 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | 0.009177 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.020716 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.027682 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.009370 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.017609 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (-) 2760 | 0.009916 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.014905 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.020573 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.007707 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | 0.015277 | | 3 2 3 2 | 4 4 1 1 | 75 60 | (-) 2835 | 0.007489 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.008153 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.009297 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.009904 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.012037 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | 0.006702 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | -0.008266 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.013989 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.016721 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007632 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009177 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.014598 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.026008 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.019490 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.011226 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.014716 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.021389 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.012033 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | -0.009836 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.006581 | | 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.009390 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.012094 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.007046 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | 0.007683 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.007574 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.007046 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007574 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.197515 Printed all double excitations greater than 0.006286 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= 0.334777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272648 7.419124 2 0.329172 8.957216 3 0.334783 9.109909 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.903011924189997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5630 % Double Excitation Contribution (+/-): 1.2062 % / 2.2307 % ||T1||/||T2|| : 5.3005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.840199 | | 1 1 | 2 2 | 30 | | -0.346931 | | 1 1 | 3 2 | 31 | | 0.258750 | | 1 1 | 4 2 | 32 | | 0.228192 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.039619 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.039619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.196533 Printed all double excitations greater than 0.037078 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7075 % Double Excitation Contribution (+/-): 0.9818 % / 1.3107 % ||T1||/||T2|| : 6.5284 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 | 57 | | 0.553405 | | 2 2 | 2 1 | 58 | | -0.364076 | | 3 3 | 1 1 | 72 | | 0.553405 | | 3 3 | 2 1 | 73 | | -0.364076 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.006779 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.006611 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.008880 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.007778 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.008060 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.014519 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.015258 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.008369 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.007939 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.012157 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.012769 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | -0.008094 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | 0.008405 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | 0.006570 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.008605 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.009468 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (+) 1693 | -0.006237 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.006569 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | -0.006913 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.007696 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.009037 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.009222 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.010579 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | 0.006584 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.007327 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.006779 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.006611 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.008880 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.007778 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.008060 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.014519 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.015258 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.008369 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.007939 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.012157 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.012769 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.008094 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.008405 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | 0.006570 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.008605 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.009468 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (+) 2668 | -0.006237 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.006569 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | -0.006913 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.007696 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.009037 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.009222 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.010579 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.006584 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007327 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.013448 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.024410 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.018391 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.010695 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.014053 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.020481 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.011782 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.009750 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.006620 | | 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.009472 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.012334 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.025301 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.026284 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.011961 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.024459 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.021238 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.017943 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.015615 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.007779 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.008767 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.009833 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.011072 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.013472 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.015929 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.026284 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.011961 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.023614 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.016507 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.010096 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.014312 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | -0.008297 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.007377 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.007573 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007884 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009359 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.024459 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.021238 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.016507 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.010096 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.009866 | | 3 2 3 2 | 4 3 1 1 | 75 59 | (+) 2834 | 0.006072 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.017943 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.015615 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.014312 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | 0.008297 | | 3 2 3 2 | 3 4 1 1 | 74 60 | (+) 2761 | 0.006072 | | 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.007340 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.007779 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.008767 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.009833 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.011072 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | 0.007377 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | -0.007573 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.013472 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.015929 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007884 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009359 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.013448 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.024410 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.018391 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.010695 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.014053 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.020481 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.011782 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | -0.009750 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.006620 | | 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.009472 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.012334 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006779 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007403 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007403 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006779 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007403 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.197694 Printed all double excitations greater than 0.006056 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5300 % Double Excitation Contribution (+/-): 0.5849 % / 1.8851 % ||T1||/||T2|| : 6.2838 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 | 57 | | -0.573357 | | 2 2 | 2 1 | 58 | | 0.351620 | | 3 3 | 1 1 | 72 | | 0.573357 | | 3 3 | 2 1 | 73 | | -0.351620 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | 0.007268 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.007085 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.009347 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.007909 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.008402 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.014742 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.016428 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | 0.007481 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | -0.008396 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.012287 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.013448 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.007458 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.008444 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.006890 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.008836 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.009932 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | -0.006538 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | 0.007261 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.007893 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.009433 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.009402 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.011040 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.007206 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.007268 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.007085 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.009347 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.007909 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.008402 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.014742 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.016428 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.007481 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.008396 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.012287 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.013448 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.007458 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.008444 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | 0.006890 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.008836 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.009932 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.006538 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | -0.007261 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.007893 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.009433 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.009402 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.011040 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007206 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | -0.014598 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.026008 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.019490 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | 0.011226 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | 0.014716 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | -0.021389 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | -0.012033 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.009836 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.006581 | | 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | -0.009390 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | 0.012094 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | 0.028104 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | -0.012042 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | -0.029046 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.020716 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.027682 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.014905 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.020573 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | 0.008153 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | 0.009297 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | 0.009904 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | 0.012037 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | -0.013989 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | -0.016721 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.012042 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.029046 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | 0.025065 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | -0.009370 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | -0.017609 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.007707 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.015277 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | -0.006702 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | -0.008266 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | 0.007632 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | 0.009177 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.020716 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.027682 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.009370 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.017609 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (-) 2760 | 0.009916 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.014905 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.020573 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.007707 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | 0.015277 | | 3 2 3 2 | 4 4 1 1 | 75 60 | (-) 2835 | 0.007489 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.008153 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.009297 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.009904 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.012037 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | 0.006702 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | -0.008266 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.013989 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.016721 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007632 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009177 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.014598 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.026008 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.019490 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.011226 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.014716 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.021389 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.012033 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | -0.009836 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.006581 | | 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.009390 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.012094 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.007046 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | 0.007683 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.007574 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.007046 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007574 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.197515 Printed all double excitations greater than 0.006286 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= 0.329172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272656 7.419350 2 0.329163 8.956984 Converged root to diff. 0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.908631803704267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5708 % Double Excitation Contribution (+/-): 1.2032 % / 2.2261 % ||T1||/||T2|| : 5.3067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.840248 | | 1 1 | 2 2 | 30 | | -0.346924 | | 1 1 | 3 2 | 31 | | 0.258744 | | 1 1 | 4 2 | 32 | | 0.228207 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.039563 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.039563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.196541 Printed all double excitations greater than 0.037036 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7108 % Double Excitation Contribution (+/-): 0.9801 % / 1.3091 % ||T1||/||T2|| : 6.5332 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 | 57 | | 0.553425 | | 2 2 | 2 1 | 58 | | -0.364080 | | 3 3 | 1 1 | 72 | | 0.553425 | | 3 3 | 2 1 | 73 | | -0.364080 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.006775 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.006608 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.008878 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.007766 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.008047 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.014501 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.015239 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.008362 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.007931 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.012147 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.012757 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | -0.008089 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | 0.008399 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | 0.006566 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.008600 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.009463 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (+) 1693 | -0.006234 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.006566 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | -0.006912 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.007695 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.009034 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.009221 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.010577 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | 0.006583 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.007326 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.006775 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.006608 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.008878 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.007766 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.008047 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.014501 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.015239 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.008362 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.007931 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.012147 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.012757 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.008089 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.008399 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | 0.006566 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.008600 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.009463 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (+) 2668 | -0.006234 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.006566 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | -0.006912 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.007695 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.009034 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.009221 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.010577 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.006583 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007326 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.013428 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.024386 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.018379 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.010691 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.014049 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.020478 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.011770 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.009742 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.006618 | | 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.009469 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.012333 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.025260 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.026248 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.011944 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.024432 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.021212 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.017926 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.015600 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.007776 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.008763 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.009829 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.011069 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.013469 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.015927 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.026248 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.011944 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.023587 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.016495 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.010085 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.014301 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | -0.008291 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.007374 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.007570 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007882 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009358 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.024432 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.021212 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.016495 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.010085 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.009863 | | 3 2 3 2 | 4 3 1 1 | 75 59 | (+) 2834 | 0.006070 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.017926 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.015600 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.014301 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | 0.008291 | | 3 2 3 2 | 3 4 1 1 | 74 60 | (+) 2761 | 0.006070 | | 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.007336 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.007776 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.008763 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.009829 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.011069 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | 0.007374 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | -0.007570 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.013469 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.015927 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007882 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009358 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.013428 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.024386 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.018379 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.010691 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.014049 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.020478 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.011770 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | -0.009742 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.006618 | | 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.009469 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.012333 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006778 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007402 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007402 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006778 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007402 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.197698 Printed all double excitations greater than 0.006052 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.272656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272758 7.422112 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.272758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272759 7.422143 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 -106.965036166933643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6584 % Double Excitation Contribution (+/-): 1.1644 % / 2.1771 % ||T1||/||T2|| : 5.3783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.840534 | | 1 1 | 2 2 | 30 | | -0.347240 | | 1 1 | 3 2 | 31 | | 0.258664 | | 1 1 | 4 2 | 32 | | 0.228544 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.038931 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.038931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.196630 Printed all double excitations greater than 0.036560 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 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= 0.354868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2721801222 7.4063978791 2 0.3415968068 9.2953219553 3 0.3548188130 9.6551110457 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.965614790337852 @@ 2 2 -106.896198105702780 @@ 2 3 -106.882976099513826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7120 % Double Excitation Contribution : 8.2880 % ||T1||/||T2|| : 3.3265 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 | 31 | | 0.828506 | | 1 2 | 2 1 | 32 | | -0.334348 | | 1 2 | 3 1 | 33 | | 0.242937 | | 1 2 | 4 1 | 34 | | 0.217502 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.073621 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.085475 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | 0.068594 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.061134 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.065255 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.074046 | | 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | 0.059062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.191533 Printed all double excitations greater than 0.057578 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8996 % Double Excitation Contribution : 8.1004 % ||T1||/||T2|| : 3.3683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.801331 | | 2 1 | 2 2 | 17 | | -0.473014 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.064311 | | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.076114 | | 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.062475 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.074870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.191729 Printed all double excitations greater than 0.056922 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2789 % Double Excitation Contribution : 7.7211 % ||T1||/||T2|| : 3.4571 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 | 31 | | 0.275641 | | 1 2 | 2 1 | 32 | | 0.782874 | | 1 2 | 3 1 | 33 | | 0.371420 | | 1 2 | 4 1 | 34 | | -0.203045 | | 1 2 | 6 1 | 36 | | 0.211933 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.062303 | | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.082353 | | 1 1 2 1 | 8 15 1 2 | 38 43 | 2726 | 0.056064 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.061045 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.069851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.192124 Printed all double excitations greater than 0.055574 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= 0.354819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272180 7.406396 2 0.341597 9.295320 3 0.354819 9.655109 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 -106.882976192106270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7120 % Double Excitation Contribution : 8.2880 % ||T1||/||T2|| : 3.3265 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 | 31 | | 0.828506 | | 1 2 | 2 1 | 32 | | -0.334348 | | 1 2 | 3 1 | 33 | | 0.242937 | | 1 2 | 4 1 | 34 | | 0.217502 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.073621 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.085475 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | 0.068594 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.061134 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.065255 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.074046 | | 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | 0.059062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.191533 Printed all double excitations greater than 0.057578 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8996 % Double Excitation Contribution : 8.1004 % ||T1||/||T2|| : 3.3683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.801331 | | 2 1 | 2 2 | 17 | | -0.473014 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.064311 | | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.076114 | | 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.062475 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.074870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.191729 Printed all double excitations greater than 0.056922 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2789 % Double Excitation Contribution : 7.7211 % ||T1||/||T2|| : 3.4571 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 | 31 | | 0.275641 | | 1 2 | 2 1 | 32 | | 0.782874 | | 1 2 | 3 1 | 33 | | 0.371420 | | 1 2 | 4 1 | 34 | | -0.203045 | | 1 2 | 6 1 | 36 | | 0.211933 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.062303 | | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.082353 | | 1 1 2 1 | 8 15 1 2 | 38 43 | 2726 | 0.056064 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.061045 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.069851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.192124 Printed all double excitations greater than 0.055574 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= 0.341597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272190 7.406665 2 0.341609 9.295663 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.896185557805765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7480 % Double Excitation Contribution : 8.2520 % ||T1||/||T2|| : 3.3344 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 | 31 | | 0.828670 | | 1 2 | 2 1 | 32 | | -0.334414 | | 1 2 | 3 1 | 33 | | 0.243004 | | 1 2 | 4 1 | 34 | | 0.217524 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.073370 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.085244 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | 0.068440 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.061130 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.064968 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.073790 | | 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | 0.058890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.191570 Printed all double excitations greater than 0.057453 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9362 % Double Excitation Contribution : 8.0638 % ||T1||/||T2|| : 3.3765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.801531 | | 2 1 | 2 2 | 17 | | -0.473068 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.064033 | | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.075858 | | 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.062188 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.074610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.191767 Printed all double excitations greater than 0.056794 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.272190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272236 7.407920 Converged root to diff. -0.000046 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.965558839262457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9246 % Double Excitation Contribution : 8.0754 % ||T1||/||T2|| : 3.3739 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 | 31 | | 0.829518 | | 1 2 | 2 1 | 32 | | -0.334722 | | 1 2 | 3 1 | 33 | | 0.243164 | | 1 2 | 4 1 | 34 | | 0.217664 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.072139 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.084129 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | 0.067681 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.061089 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.063534 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.072528 | | 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | 0.058022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.191755 Printed all double excitations greater than 0.056835 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 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= 0.351406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2701966417 7.3524246295 2 0.3397891345 9.2461326900 3 0.3518118782 9.5732881872 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.967598270824908 @@ 2 2 -106.898005777996687 @@ 2 3 -106.885983034327410 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1141 % Double Excitation Contribution (+/-): 0.8116 % / 2.0743 % ||T1||/||T2|| : 5.8010 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 | 31 | | 0.840148 | | 1 2 | 2 1 | 32 | | -0.359329 | | 1 2 | 3 1 | 33 | | 0.241549 | | 1 2 | 4 1 | 34 | | 0.241743 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.035246 | | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.042357 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.037522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197093 Printed all double excitations greater than 0.033976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0020 % Double Excitation Contribution (+/-): 0.9587 % / 2.0393 % ||T1||/||T2|| : 5.6882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.810920 | | 2 1 | 2 2 | 17 | | -0.496248 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.037706 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.037805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.196979 Printed all double excitations greater than 0.034629 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2955 % Double Excitation Contribution (+/-): 0.7523 % / 1.9522 % ||T1||/||T2|| : 5.9979 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 | 31 | | 0.313088 | | 1 2 | 2 1 | 32 | | 0.778022 | | 1 2 | 3 1 | 33 | | 0.380604 | | 1 2 | 4 1 | 34 | | -0.226279 | | 1 2 | 6 1 | 36 | | 0.240911 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.038405 | | 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.034916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.197277 Printed all double excitations greater than 0.032891 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= 0.351812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270201 7.352533 2 0.339793 9.246246 3 0.351816 9.573389 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.885979339118364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1141 % Double Excitation Contribution (+/-): 0.8116 % / 2.0743 % ||T1||/||T2|| : 5.8010 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 | 31 | | 0.840147 | | 1 2 | 2 1 | 32 | | -0.359331 | | 1 2 | 3 1 | 33 | | 0.241548 | | 1 2 | 4 1 | 34 | | 0.241744 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.035246 | | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.042357 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.037522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197093 Printed all double excitations greater than 0.033976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0020 % Double Excitation Contribution (+/-): 0.9587 % / 2.0393 % ||T1||/||T2|| : 5.6882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.810920 | | 2 1 | 2 2 | 17 | | -0.496248 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.037706 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.037805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.196979 Printed all double excitations greater than 0.034629 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2955 % Double Excitation Contribution (+/-): 0.7523 % / 1.9522 % ||T1||/||T2|| : 5.9979 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 | 31 | | 0.313091 | | 1 2 | 2 1 | 32 | | 0.778020 | | 1 2 | 3 1 | 33 | | 0.380605 | | 1 2 | 4 1 | 34 | | -0.226278 | | 1 2 | 6 1 | 36 | | 0.240910 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.038405 | | 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.034916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.197277 Printed all double excitations greater than 0.032891 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= 0.339793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270194 7.352360 2 0.339795 9.246294 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.897999866248171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1268 % Double Excitation Contribution (+/-): 0.8071 % / 2.0662 % ||T1||/||T2|| : 5.8141 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 | 31 | | 0.840201 | | 1 2 | 2 1 | 32 | | -0.359368 | | 1 2 | 3 1 | 33 | | 0.241582 | | 1 2 | 4 1 | 34 | | 0.241730 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.035132 | | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.042250 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.037408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197106 Printed all double excitations greater than 0.033901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0158 % Double Excitation Contribution (+/-): 0.9535 % / 2.0308 % ||T1||/||T2|| : 5.7017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.811002 | | 2 1 | 2 2 | 17 | | -0.496267 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.037588 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.037684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.196993 Printed all double excitations greater than 0.034550 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.270194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270197 7.352433 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.967597977326207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1984 % Double Excitation Contribution (+/-): 0.7823 % / 2.0194 % ||T1||/||T2|| : 5.8901 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 | 31 | | 0.840500 | | 1 2 | 2 1 | 32 | | -0.359548 | | 1 2 | 3 1 | 33 | | 0.241587 | | 1 2 | 4 1 | 34 | | 0.241847 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.034481 | | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.041664 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.036758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197178 Printed all double excitations greater than 0.033476 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 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= 0.354868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2721801222 7.4063978791 2 0.3415968068 9.2953219553 3 0.3548188130 9.6551110457 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.965614790337852 @@ 3 2 -106.896198105702780 @@ 3 3 -106.882976099513826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7120 % Double Excitation Contribution : 8.2880 % ||T1||/||T2|| : 3.3265 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 | 37 | | 0.828506 | | 1 3 | 2 1 | 38 | | -0.334348 | | 1 3 | 3 1 | 39 | | 0.242937 | | 1 3 | 4 1 | 40 | | 0.217502 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.065255 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.074046 | | 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | 0.059062 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.073621 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.085475 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | 0.068594 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.061134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.191533 Printed all double excitations greater than 0.057578 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8996 % Double Excitation Contribution : 8.1004 % ||T1||/||T2|| : 3.3683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.801331 | | 3 1 | 2 2 | 17 | | -0.473014 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.062475 | | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.074870 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.064311 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.076114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.191729 Printed all double excitations greater than 0.056922 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2789 % Double Excitation Contribution : 7.7211 % ||T1||/||T2|| : 3.4571 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 | 37 | | 0.275641 | | 1 3 | 2 1 | 38 | | 0.782874 | | 1 3 | 3 1 | 39 | | 0.371420 | | 1 3 | 4 1 | 40 | | -0.203045 | | 1 3 | 6 1 | 42 | | 0.211933 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.069851 | | 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.062303 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.082353 | | 1 1 3 1 | 21 23 1 2 | 57 51 | 3257 | 0.056064 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.061045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.192124 Printed all double excitations greater than 0.055574 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= 0.354819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272180 7.406396 2 0.341597 9.295320 3 0.354819 9.655109 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 -106.882976192106270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7120 % Double Excitation Contribution : 8.2880 % ||T1||/||T2|| : 3.3265 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 | 37 | | 0.828506 | | 1 3 | 2 1 | 38 | | -0.334348 | | 1 3 | 3 1 | 39 | | 0.242937 | | 1 3 | 4 1 | 40 | | 0.217502 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.065255 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.074046 | | 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | 0.059062 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.073621 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.085475 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | 0.068594 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.061134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.191533 Printed all double excitations greater than 0.057578 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8996 % Double Excitation Contribution : 8.1004 % ||T1||/||T2|| : 3.3683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.801331 | | 3 1 | 2 2 | 17 | | -0.473014 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.062475 | | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.074870 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.064311 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.076114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.191729 Printed all double excitations greater than 0.056922 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2789 % Double Excitation Contribution : 7.7211 % ||T1||/||T2|| : 3.4571 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 | 37 | | 0.275641 | | 1 3 | 2 1 | 38 | | 0.782874 | | 1 3 | 3 1 | 39 | | 0.371420 | | 1 3 | 4 1 | 40 | | -0.203045 | | 1 3 | 6 1 | 42 | | 0.211933 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.069851 | | 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.062303 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.082353 | | 1 1 3 1 | 21 23 1 2 | 57 51 | 3257 | 0.056064 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.061045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.192124 Printed all double excitations greater than 0.055574 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= 0.341597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272190 7.406665 2 0.341609 9.295663 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.896185557805765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7480 % Double Excitation Contribution : 8.2520 % ||T1||/||T2|| : 3.3344 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 | 37 | | 0.828670 | | 1 3 | 2 1 | 38 | | -0.334414 | | 1 3 | 3 1 | 39 | | 0.243004 | | 1 3 | 4 1 | 40 | | 0.217524 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.064968 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.073790 | | 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | 0.058890 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.073370 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.085244 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | 0.068440 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.061130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.191570 Printed all double excitations greater than 0.057453 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9362 % Double Excitation Contribution : 8.0638 % ||T1||/||T2|| : 3.3765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.801531 | | 3 1 | 2 2 | 17 | | -0.473068 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.062188 | | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.074610 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.064033 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.075858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.191767 Printed all double excitations greater than 0.056794 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.272190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272236 7.407920 Converged root to diff. -0.000046 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.965558839262457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9246 % Double Excitation Contribution : 8.0754 % ||T1||/||T2|| : 3.3739 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 | 37 | | 0.829518 | | 1 3 | 2 1 | 38 | | -0.334722 | | 1 3 | 3 1 | 39 | | 0.243164 | | 1 3 | 4 1 | 40 | | 0.217664 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.063534 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.072528 | | 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | 0.058022 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.072139 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.084129 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | 0.067681 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.061089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.191755 Printed all double excitations greater than 0.056835 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 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= 0.351406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2701966417 7.3524246295 2 0.3397891345 9.2461326900 3 0.3518118782 9.5732881872 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.967598270824908 @@ 3 2 -106.898005777996687 @@ 3 3 -106.885983034327410 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1141 % Double Excitation Contribution (+/-): 0.8116 % / 2.0743 % ||T1||/||T2|| : 5.8010 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 | 37 | | 0.840148 | | 1 3 | 2 1 | 38 | | -0.359329 | | 1 3 | 3 1 | 39 | | 0.241549 | | 1 3 | 4 1 | 40 | | 0.241743 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.037522 | | 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.035246 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.042357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197093 Printed all double excitations greater than 0.033976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0020 % Double Excitation Contribution (+/-): 0.9587 % / 2.0393 % ||T1||/||T2|| : 5.6882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.810920 | | 3 1 | 2 2 | 17 | | -0.496248 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.037805 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.037706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.196979 Printed all double excitations greater than 0.034629 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2955 % Double Excitation Contribution (+/-): 0.7523 % / 1.9522 % ||T1||/||T2|| : 5.9979 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 | 37 | | 0.313088 | | 1 3 | 2 1 | 38 | | 0.778022 | | 1 3 | 3 1 | 39 | | 0.380604 | | 1 3 | 4 1 | 40 | | -0.226279 | | 1 3 | 6 1 | 42 | | 0.240911 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.034916 | | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.038405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.197277 Printed all double excitations greater than 0.032891 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= 0.351812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270201 7.352533 2 0.339793 9.246246 3 0.351816 9.573389 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.885979339118364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1141 % Double Excitation Contribution (+/-): 0.8116 % / 2.0743 % ||T1||/||T2|| : 5.8010 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 | 37 | | 0.840147 | | 1 3 | 2 1 | 38 | | -0.359331 | | 1 3 | 3 1 | 39 | | 0.241548 | | 1 3 | 4 1 | 40 | | 0.241744 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.037522 | | 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.035246 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.042357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197093 Printed all double excitations greater than 0.033976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0020 % Double Excitation Contribution (+/-): 0.9587 % / 2.0393 % ||T1||/||T2|| : 5.6882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.810920 | | 3 1 | 2 2 | 17 | | -0.496248 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.037805 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.037706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.196979 Printed all double excitations greater than 0.034629 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2955 % Double Excitation Contribution (+/-): 0.7523 % / 1.9522 % ||T1||/||T2|| : 5.9979 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 | 37 | | 0.313091 | | 1 3 | 2 1 | 38 | | 0.778020 | | 1 3 | 3 1 | 39 | | 0.380605 | | 1 3 | 4 1 | 40 | | -0.226278 | | 1 3 | 6 1 | 42 | | 0.240910 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.034916 | | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.038405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.197277 Printed all double excitations greater than 0.032891 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= 0.339793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270194 7.352360 2 0.339795 9.246294 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.897999866248171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1268 % Double Excitation Contribution (+/-): 0.8071 % / 2.0662 % ||T1||/||T2|| : 5.8141 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 | 37 | | 0.840201 | | 1 3 | 2 1 | 38 | | -0.359368 | | 1 3 | 3 1 | 39 | | 0.241582 | | 1 3 | 4 1 | 40 | | 0.241730 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.037408 | | 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.035132 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.042250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197106 Printed all double excitations greater than 0.033901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0158 % Double Excitation Contribution (+/-): 0.9535 % / 2.0308 % ||T1||/||T2|| : 5.7017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.811002 | | 3 1 | 2 2 | 17 | | -0.496267 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.037684 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.037588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.196993 Printed all double excitations greater than 0.034550 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.270194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270197 7.352433 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.967597977326207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1984 % Double Excitation Contribution (+/-): 0.7823 % / 2.0194 % ||T1||/||T2|| : 5.8901 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 | 37 | | 0.840500 | | 1 3 | 2 1 | 38 | | -0.359548 | | 1 3 | 3 1 | 39 | | 0.241587 | | 1 3 | 4 1 | 40 | | 0.241847 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.036758 | | 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.034481 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.041664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197178 Printed all double excitations greater than 0.033476 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 7750 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= 0.419272 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3376623571 9.1882601313 2 0.3390919935 9.2271625181 3 0.4188474623 11.3974192210 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.900132555460360 @@ 4 2 -106.898702919007064 @@ 4 3 -106.818947450260779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0592 % Double Excitation Contribution : 7.9408 % ||T1||/||T2|| : 3.4049 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 | 28 | | 0.569252 | | 2 3 | 2 1 | 29 | | -0.332030 | | 3 2 | 1 1 | 13 | | 0.569252 | | 3 2 | 2 1 | 14 | | -0.332030 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.058556 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.058556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9357 Printed all single excitations greater than 0.191895 Printed all double excitations greater than 0.056359 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2679 % Double Excitation Contribution : 7.7321 % ||T1||/||T2|| : 3.4544 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 | 28 | | 0.571597 | | 2 3 | 2 1 | 29 | | -0.330048 | | 3 2 | 1 1 | 13 | | -0.571598 | | 3 2 | 2 1 | 14 | | 0.330049 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.058258 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.058258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.192112 Printed all double excitations greater than 0.055613 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0946 % Double Excitation Contribution : 7.9054 % ||T1||/||T2|| : 3.4132 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 | 28 | | 0.353621 | | 2 3 | 2 1 | 29 | | 0.553306 | | 3 2 | 1 1 | 13 | | 0.353575 | | 3 2 | 2 1 | 14 | | 0.553233 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | 89 | 0.013609 | | 3 2 1 1 | 2 10 1 2 | 2 25 | 1538 | 0.013611 | | 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.014865 | | 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | 0.014679 | | 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | 0.014681 | | 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.014867 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.014469 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.017614 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.028110 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.019954 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.054652 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.043465 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.021058 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.029828 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.040156 | | 4 1 1 1 | 4 5 1 2 | 4 33 | 5444 | 0.015166 | | 4 1 1 1 | 5 5 1 2 | 5 33 | 5445 | -0.013769 | | 4 1 1 1 | 6 5 1 2 | 6 33 | 5446 | 0.014100 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.023766 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.016581 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.011781 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.011536 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.012899 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.013123 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.025681 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.034337 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.021930 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.012219 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.013529 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.022512 | | 3 1 2 1 | 4 28 1 1 | 16 28 | 5246 | 0.016467 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.030071 | | 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.026563 | | 3 1 2 1 | 10 28 1 1 | 22 28 | 5252 | -0.012556 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.020000 | | 3 1 2 1 | 13 28 1 1 | 25 28 | 5255 | 0.012173 | | 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | 0.017531 | | 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | -0.022176 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.025152 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.044338 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.047797 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.038655 | | 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.017665 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.024651 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.031335 | | 3 1 2 1 | 7 5 1 2 | 19 33 | 5459 | 0.015555 | | 3 1 2 1 | 8 5 1 2 | 20 33 | 5460 | -0.011417 | | 3 1 2 1 | 9 5 1 2 | 21 33 | 5461 | 0.013571 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.011995 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.011994 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.020699 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.029296 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.038301 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.026341 | | 2 1 3 1 | 5 27 1 1 | 32 27 | 5220 | 0.013838 | | 2 1 3 1 | 7 27 1 1 | 34 27 | 5222 | -0.013864 | | 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | 0.017966 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.028364 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.047138 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.023770 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.016583 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.011782 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.011537 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.012900 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.029300 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.038306 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.026344 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.014470 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.017616 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.028114 | | 4 2 1 2 | 4 3 1 1 | 4 59 | 6536 | 0.016469 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.030075 | | 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | 0.026566 | | 4 2 1 2 | 4 3 2 1 | 10 59 | 6542 | -0.012558 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.020002 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.028368 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.047144 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.054659 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.043470 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.021061 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.029832 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.040161 | | 4 2 1 2 | 1 8 2 1 | 7 64 | 6749 | 0.015168 | | 4 2 1 2 | 2 8 2 1 | 8 64 | 6750 | -0.013771 | | 4 2 1 2 | 3 8 2 1 | 9 64 | 6751 | 0.014101 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | -0.013124 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.019957 | | 3 2 2 2 | 8 2 1 1 | 20 58 | 6510 | 0.013839 | | 3 2 2 2 | 10 2 1 1 | 22 58 | 6512 | -0.013865 | | 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | 0.017968 | | 3 2 2 2 | 1 3 1 1 | 13 59 | 6545 | 0.012175 | | 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | 0.017533 | | 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | -0.022179 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.025684 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.034341 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.021933 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.012220 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.013531 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.022514 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.020701 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.025155 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.044343 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.047803 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.038660 | | 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.017668 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.024654 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.031339 | | 2 2 3 2 | 7 7 1 1 | 34 63 | 6734 | 0.015557 | | 2 2 3 2 | 8 7 1 1 | 35 63 | 6735 | -0.011419 | | 2 2 3 2 | 9 7 1 1 | 36 63 | 6736 | 0.013573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.191932 Printed all double excitations greater than 0.011247 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= 0.418847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337662 9.188249 2 0.339092 9.227150 3 0.418847 11.397401 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 -106.818948106229541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0592 % Double Excitation Contribution : 7.9408 % ||T1||/||T2|| : 3.4049 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 | 28 | | 0.569253 | | 2 3 | 2 1 | 29 | | -0.332029 | | 3 2 | 1 1 | 13 | | 0.569253 | | 3 2 | 2 1 | 14 | | -0.332029 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.058556 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.058556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9357 Printed all single excitations greater than 0.191895 Printed all double excitations greater than 0.056359 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2679 % Double Excitation Contribution : 7.7321 % ||T1||/||T2|| : 3.4544 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 | 28 | | 0.571597 | | 2 3 | 2 1 | 29 | | -0.330048 | | 3 2 | 1 1 | 13 | | -0.571598 | | 3 2 | 2 1 | 14 | | 0.330049 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.058258 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.058258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.192112 Printed all double excitations greater than 0.055613 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0946 % Double Excitation Contribution : 7.9054 % ||T1||/||T2|| : 3.4132 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 | 28 | | 0.353620 | | 2 3 | 2 1 | 29 | | 0.553307 | | 3 2 | 1 1 | 13 | | 0.353574 | | 3 2 | 2 1 | 14 | | 0.553234 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | 89 | 0.013609 | | 3 2 1 1 | 2 10 1 2 | 2 25 | 1538 | 0.013611 | | 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.014865 | | 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | 0.014679 | | 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | 0.014681 | | 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.014867 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.014469 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.017614 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.028110 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.019954 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.054652 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.043465 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.021058 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.029828 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.040156 | | 4 1 1 1 | 4 5 1 2 | 4 33 | 5444 | 0.015166 | | 4 1 1 1 | 5 5 1 2 | 5 33 | 5445 | -0.013769 | | 4 1 1 1 | 6 5 1 2 | 6 33 | 5446 | 0.014100 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.023766 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.016581 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.011781 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.011536 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.012899 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.013122 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.025680 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.034336 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.021930 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.012219 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.013529 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.022511 | | 3 1 2 1 | 4 28 1 1 | 16 28 | 5246 | 0.016467 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.030071 | | 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.026563 | | 3 1 2 1 | 10 28 1 1 | 22 28 | 5252 | -0.012556 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.020000 | | 3 1 2 1 | 13 28 1 1 | 25 28 | 5255 | 0.012173 | | 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | 0.017531 | | 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | -0.022176 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.025152 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.044338 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.047797 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.038655 | | 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.017666 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.024651 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.031335 | | 3 1 2 1 | 7 5 1 2 | 19 33 | 5459 | 0.015555 | | 3 1 2 1 | 8 5 1 2 | 20 33 | 5460 | -0.011417 | | 3 1 2 1 | 9 5 1 2 | 21 33 | 5461 | 0.013571 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.011995 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.011994 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.020699 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.029296 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.038301 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.026341 | | 2 1 3 1 | 5 27 1 1 | 32 27 | 5220 | 0.013838 | | 2 1 3 1 | 7 27 1 1 | 34 27 | 5222 | -0.013864 | | 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | 0.017966 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.028364 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.047138 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.023769 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.016583 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.011782 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.011537 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.012900 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.029300 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.038306 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.026344 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.014470 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.017616 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.028114 | | 4 2 1 2 | 4 3 1 1 | 4 59 | 6536 | 0.016469 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.030075 | | 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | 0.026566 | | 4 2 1 2 | 4 3 2 1 | 10 59 | 6542 | -0.012558 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.020003 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.028368 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.047144 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.054659 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.043471 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.021061 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.029832 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.040161 | | 4 2 1 2 | 1 8 2 1 | 7 64 | 6749 | 0.015168 | | 4 2 1 2 | 2 8 2 1 | 8 64 | 6750 | -0.013771 | | 4 2 1 2 | 3 8 2 1 | 9 64 | 6751 | 0.014102 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | -0.013124 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.019957 | | 3 2 2 2 | 8 2 1 1 | 20 58 | 6510 | 0.013839 | | 3 2 2 2 | 10 2 1 1 | 22 58 | 6512 | -0.013865 | | 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | 0.017968 | | 3 2 2 2 | 1 3 1 1 | 13 59 | 6545 | 0.012175 | | 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | 0.017533 | | 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | -0.022179 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.025684 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.034341 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.021933 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.012220 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.013531 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.022514 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.020701 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.025155 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.044343 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.047803 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.038660 | | 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.017668 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.024654 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.031339 | | 2 2 3 2 | 7 7 1 1 | 34 63 | 6734 | 0.015557 | | 2 2 3 2 | 8 7 1 1 | 35 63 | 6735 | -0.011419 | | 2 2 3 2 | 9 7 1 1 | 36 63 | 6736 | 0.013573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.191932 Printed all double excitations greater than 0.011247 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= 0.339092 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337670 9.188477 2 0.339090 9.227106 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.898704994065596 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2366 % Double Excitation Contribution : 7.7634 % ||T1||/||T2|| : 3.4469 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 | 28 | | 0.569939 | | 2 3 | 2 1 | 29 | | -0.332199 | | 3 2 | 1 1 | 13 | | 0.569939 | | 3 2 | 2 1 | 14 | | -0.332199 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.057710 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.057710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9365 Printed all single excitations greater than 0.192080 Printed all double excitations greater than 0.055726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4499 % Double Excitation Contribution : 7.5501 % ||T1||/||T2|| : 3.4993 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 | 28 | | 0.572285 | | 2 3 | 2 1 | 29 | | -0.330233 | | 3 2 | 1 1 | 13 | | -0.572285 | | 3 2 | 2 1 | 14 | | 0.330233 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.057394 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.057394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.192302 Printed all double excitations greater than 0.054955 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.337670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337674 9.188573 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.900121046461024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2403 % Double Excitation Contribution : 7.7597 % ||T1||/||T2|| : 3.4478 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 | 28 | | 0.569935 | | 2 3 | 2 1 | 29 | | -0.332218 | | 3 2 | 1 1 | 13 | | 0.569935 | | 3 2 | 2 1 | 14 | | -0.332218 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.057692 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.057692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9365 Printed all single excitations greater than 0.192084 Printed all double excitations greater than 0.055712 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 15458 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= 0.417452 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3348087345 9.1106091106 2 0.3387601121 9.2181315660 3 0.4173558230 11.3568296530 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.902986178051250 @@ 4 2 -106.899034800398212 @@ 4 3 -106.820439089483230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4617 % Double Excitation Contribution (+/-): 0.6026 % / 1.9357 % ||T1||/||T2|| : 6.1965 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 | 28 | | 0.573219 | | 2 3 | 2 1 | 29 | | -0.351445 | | 3 2 | 1 1 | 13 | | 0.573219 | | 3 2 | 2 1 | 14 | | -0.351445 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.007054 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007054 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007587 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007694 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007694 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007587 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011190 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.014947 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.021387 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.013743 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.016291 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.013515 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.006434 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.009677 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.012093 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.008149 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.008620 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.015109 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.016788 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.012496 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.013644 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | 0.006961 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.008917 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.010012 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.007299 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007922 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009465 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.009416 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.011055 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012436 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.021153 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.021228 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.025580 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.015241 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.018857 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008220 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009446 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.009997 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.011983 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.014032 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.016809 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.007642 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.008550 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.007559 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.008539 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.006580 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.007217 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | -0.006720 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011960 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.009573 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.013803 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.007845 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.011917 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.006755 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008075 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007652 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.009212 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007319 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007116 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009355 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007319 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007116 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009355 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.015266 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023599 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.029104 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.021879 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.008185 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013629 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.008149 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.008620 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.015109 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.016788 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.012496 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.013644 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.006961 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.008917 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.010012 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.007299 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007922 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009465 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023599 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.029104 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.021879 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011190 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.014947 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.021387 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.007642 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.008550 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.007559 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.008539 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.006580 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.008185 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013629 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.016291 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.013515 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.006434 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.009677 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.012093 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.009416 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.011055 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.013743 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.007217 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021153 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.025580 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.018857 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009446 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.011983 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.016809 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.015266 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012436 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | -0.006720 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011960 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.013803 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.011917 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008075 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.009212 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.021228 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.009573 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.015241 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.007845 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008220 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.009997 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.006755 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.014032 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.197445 Printed all double excitations greater than 0.006373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3379 % Double Excitation Contribution (+/-): 0.6380 % / 2.0241 % ||T1||/||T2|| : 6.0468 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 | 28 | | 0.585978 | | 2 3 | 2 1 | 29 | | -0.339954 | | 3 2 | 1 1 | 13 | | -0.585978 | | 3 2 | 2 1 | 14 | | 0.339954 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007236 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007236 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007790 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007790 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007790 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007790 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011504 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.015368 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.021948 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.014170 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.016366 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.013493 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.009524 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.011793 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.008370 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.008836 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.015495 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.017227 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.012800 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.013959 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.007127 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.009104 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.010232 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.007489 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.008115 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.009686 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.009613 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.011285 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.013236 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021775 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.022317 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.026288 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.016012 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.019335 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.008689 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.009662 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.010483 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.012228 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.014624 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.017136 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.007371 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.008288 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.007359 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.008289 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.006971 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.006584 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.011800 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.009753 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.013455 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008062 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.011710 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.006970 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.007826 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.007683 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.008775 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007503 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007296 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009569 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.007503 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007296 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.009569 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.016432 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.024737 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.030145 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.022633 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.009546 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.014235 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.008370 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.008836 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.015495 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.017227 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.012800 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.013959 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.007127 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.009104 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.010232 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.007489 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.008115 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009686 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.024736 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.030145 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.022633 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011504 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.015368 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.021948 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.007371 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.008288 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.007359 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.008289 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.009546 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.014235 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.016366 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.013493 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.009524 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.011793 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.009613 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.011285 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.014170 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.006971 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021775 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.026288 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.019335 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009662 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.012228 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.017136 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.016432 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013236 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | -0.006584 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011800 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.013455 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.011710 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.007826 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008775 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.022317 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.009753 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.016012 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.008062 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008689 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.010483 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.006970 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.014624 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.197320 Printed all double excitations greater than 0.006526 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2093 % Double Excitation Contribution (+/-): 0.7683 % / 2.0224 % ||T1||/||T2|| : 5.9020 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 | 28 | | 0.380268 | | 2 3 | 2 1 | 29 | | 0.554147 | | 3 2 | 1 1 | 13 | | 0.380271 | | 3 2 | 2 1 | 14 | | 0.554152 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | -0.006801 | | 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | 0.006801 | | 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007300 | | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007444 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.007443 | | 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007300 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.007786 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.009580 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.015069 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.009789 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.027157 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.021008 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.010502 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.014770 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.020107 | | 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | 0.007066 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.011613 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.012722 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.008327 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.008936 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.006907 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.007070 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.026360 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.015594 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.017408 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.018608 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.014131 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.012524 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.007478 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.010166 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.012101 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.007385 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.008286 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.013433 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.015010 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.011829 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.013313 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.008895 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.010007 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.007260 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.008780 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.009445 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.011120 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.014455 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.019032 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.020816 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.023595 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.011271 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.018211 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.007779 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.008750 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.009864 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.012069 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.012928 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.015636 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.010694 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.016684 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.020655 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.014585 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.006911 | | 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | 0.006904 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.008985 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.015128 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021772 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.011613 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.012722 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.008327 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.008936 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.006907 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.016684 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.020654 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.014585 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.007786 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.009580 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.015069 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.007385 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.008286 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.013433 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.015010 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.011829 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.013313 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.008895 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.010007 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.015128 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021771 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.027157 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.021008 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.010502 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.014770 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.020106 | | 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | 0.007066 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.007070 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.009789 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.006911 | | 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | 0.006904 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.008985 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.007260 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.008779 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.009445 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.011120 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.015594 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.018608 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.012524 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.007478 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.012101 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.010694 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.026360 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.014455 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.019032 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.023595 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.018211 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.008749 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.012069 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.015636 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.017408 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.020816 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.014131 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.011271 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.007778 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.009864 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.010166 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.012928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.197190 Printed all double excitations greater than 0.006682 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= 0.417356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.334808 9.110586 2 0.338759 9.218109 3 0.417355 11.356805 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.820439982846764 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4617 % Double Excitation Contribution (+/-): 0.6026 % / 1.9357 % ||T1||/||T2|| : 6.1965 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 | 28 | | 0.573220 | | 2 3 | 2 1 | 29 | | -0.351445 | | 3 2 | 1 1 | 13 | | 0.573220 | | 3 2 | 2 1 | 14 | | -0.351445 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.007054 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007054 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007587 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007694 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007694 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007587 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011190 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.014947 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.021387 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.013743 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.016291 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.013515 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.006434 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.009677 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.012093 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.008149 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.008620 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.015109 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.016788 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.012496 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.013644 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | 0.006961 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.008917 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.010012 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.007299 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007922 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009465 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.009416 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.011055 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012436 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.021153 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.021228 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.025580 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.015241 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.018857 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008220 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009446 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.009997 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.011983 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.014032 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.016809 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.007641 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.008550 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.007559 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.008539 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.006580 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.007217 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | -0.006720 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011960 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.009573 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.013803 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.007845 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.011917 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.006755 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008075 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007652 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.009212 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007319 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007116 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009355 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007319 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007116 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009355 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.015266 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023599 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.029104 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.021879 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.008185 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013629 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.008149 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.008620 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.015109 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.016788 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.012496 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.013644 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.006961 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.008917 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.010012 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.007299 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007922 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009465 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023599 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.029104 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.021879 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011190 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.014947 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.021387 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.007641 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.008550 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.007559 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.008539 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.006580 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.008185 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013629 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.016291 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.013515 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.006434 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.009677 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.012093 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.009416 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.011055 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.013743 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.007217 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021153 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.025580 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.018857 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009446 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.011983 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.016809 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.015266 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012436 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | -0.006720 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011960 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.013803 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.011917 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008075 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.009212 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.021228 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.009573 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.015241 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.007845 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008220 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.009997 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.006755 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.014032 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.197445 Printed all double excitations greater than 0.006373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3379 % Double Excitation Contribution (+/-): 0.6380 % / 2.0241 % ||T1||/||T2|| : 6.0468 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 | 28 | | 0.585978 | | 2 3 | 2 1 | 29 | | -0.339954 | | 3 2 | 1 1 | 13 | | -0.585978 | | 3 2 | 2 1 | 14 | | 0.339954 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007236 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007236 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007790 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007790 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007790 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007790 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011504 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.015368 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.021948 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.014170 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.016366 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.013493 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.009524 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.011793 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.008370 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.008836 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.015495 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.017227 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.012800 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.013959 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.007127 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.009104 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.010232 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.007489 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.008115 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.009686 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.009613 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.011285 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.013236 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021775 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.022317 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.026288 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.016012 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.019335 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.008689 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.009662 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.010483 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.012228 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.014624 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.017136 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.007371 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.008288 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.007359 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.008289 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.006971 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.006584 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.011800 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.009753 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.013455 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008062 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.011710 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.006970 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.007826 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.007683 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.008775 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007503 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007296 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009569 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.007503 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007296 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.009569 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.016432 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.024737 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.030145 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.022633 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.009546 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.014235 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.008370 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.008836 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.015495 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.017227 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.012800 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.013959 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.007127 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.009104 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.010232 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.007489 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.008115 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009686 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.024736 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.030145 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.022633 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011504 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.015368 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.021948 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.007371 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.008288 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.007359 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.008289 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.009546 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.014235 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.016366 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.013493 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.009524 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.011793 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.009613 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.011285 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.014170 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.006971 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021775 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.026288 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.019335 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009662 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.012228 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.017136 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.016432 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013236 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | -0.006584 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011800 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.013455 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.011710 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.007826 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008775 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.022317 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.009753 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.016012 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.008062 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008689 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.010483 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.006970 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.014624 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.197320 Printed all double excitations greater than 0.006526 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2093 % Double Excitation Contribution (+/-): 0.7683 % / 2.0224 % ||T1||/||T2|| : 5.9020 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 | 28 | | 0.380267 | | 2 3 | 2 1 | 29 | | 0.554147 | | 3 2 | 1 1 | 13 | | 0.380270 | | 3 2 | 2 1 | 14 | | 0.554153 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | -0.006801 | | 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | 0.006801 | | 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007300 | | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007444 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.007443 | | 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007300 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.007786 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.009580 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.015069 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.009789 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.027157 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.021008 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.010502 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.014770 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.020107 | | 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | 0.007066 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.011613 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.012722 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.008327 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.008936 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.006907 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.007070 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.026360 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.015594 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.017408 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.018608 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.014131 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.012524 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.007478 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.010166 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.012101 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.007385 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.008286 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.013433 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.015010 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.011829 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.013313 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.008895 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.010007 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.007260 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.008780 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.009445 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.011120 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.014455 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.019032 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.020816 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.023595 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.011271 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.018211 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.007779 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.008750 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.009864 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.012069 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.012928 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.015636 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.010694 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.016684 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.020654 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.014585 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.006911 | | 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | 0.006905 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.008985 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.015128 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021772 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.011613 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.012722 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.008327 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.008936 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.006907 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.016684 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.020654 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.014585 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.007786 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.009580 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.015069 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.007385 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.008286 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.013433 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.015010 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.011829 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.013313 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.008895 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.010007 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.015128 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021771 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.027157 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.021008 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.010502 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.014770 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.020106 | | 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | 0.007066 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.007070 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.009789 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.006911 | | 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | 0.006904 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.008985 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.007260 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.008780 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.009445 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.011120 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.015594 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.018608 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.012524 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.007478 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.012101 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.010694 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.026360 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.014455 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.019032 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.023595 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.018211 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.008749 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.012069 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.015636 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.017408 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.020816 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.014131 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.011271 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.007778 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.009864 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.010166 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.012928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.197190 Printed all double excitations greater than 0.006682 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= 0.338759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.334768 9.109502 2 0.338750 9.217853 Converged root to diff. 0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.899045037866216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5259 % Double Excitation Contribution (+/-): 0.5860 % / 1.8881 % ||T1||/||T2|| : 6.2785 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 | 28 | | 0.573486 | | 2 3 | 2 1 | 29 | | -0.351470 | | 3 2 | 1 1 | 13 | | 0.573487 | | 3 2 | 2 1 | 14 | | -0.351470 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.007048 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007048 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007576 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007685 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007685 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007576 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011143 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.014868 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.021354 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.013288 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.016074 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.013362 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.006408 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.009630 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.012073 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.007924 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.008417 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.014765 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.016454 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.012303 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.013464 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | 0.006896 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.008844 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.009941 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.007266 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007899 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009440 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.009409 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.011047 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012068 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020603 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.020750 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.025097 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.014926 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.018528 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008159 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009392 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.009910 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.011899 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.013998 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.016776 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.007484 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.008401 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.007461 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.008447 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.006540 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.007206 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | -0.006486 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011698 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.009379 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.013577 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.007716 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.011759 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.006704 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008024 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007633 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.009196 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007274 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007090 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009353 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007274 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007090 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009353 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.014870 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023107 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.028663 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.021579 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.007975 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013382 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.007924 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.008417 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.014765 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.016454 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.012303 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.013464 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.006896 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.008844 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.009941 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.007266 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007899 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009440 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023107 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.028663 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.021579 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011143 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.014868 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.021354 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.007484 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.008401 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.007461 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.008447 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.006540 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.007975 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013382 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.016074 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.013362 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.006408 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.009630 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.012073 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.009409 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.011047 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.013288 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.007206 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020603 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.025097 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.018528 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009392 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.011899 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.016776 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.014870 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012068 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | -0.006486 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011698 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.013577 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.011759 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008024 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.009196 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.020750 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.009379 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.014926 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.007716 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008159 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.009910 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.006704 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.013998 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.197510 Printed all double excitations greater than 0.006292 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4044 % Double Excitation Contribution (+/-): 0.6201 % / 1.9755 % ||T1||/||T2|| : 6.1259 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 | 28 | | 0.586291 | | 2 3 | 2 1 | 29 | | -0.339930 | | 3 2 | 1 1 | 13 | | -0.586291 | | 3 2 | 2 1 | 14 | | 0.339930 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007231 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007231 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007781 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007781 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007781 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007781 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011455 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.015285 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.021909 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.013715 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.016155 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.013345 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.009475 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.011769 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.008136 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.008626 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.015140 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.016883 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.012600 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.013774 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.007060 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.009029 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.010159 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.007454 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.008091 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.009660 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.009603 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.011277 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.012848 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021220 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.021822 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.025799 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.015683 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.019000 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.008624 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.009608 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.010389 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.012140 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.014584 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.017103 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.007211 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.008137 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.007258 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.008195 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.006958 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.011561 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.009553 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.013243 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.007935 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.011562 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.006915 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.007775 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.007658 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.008761 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007457 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007268 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009565 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.007457 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007268 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.009565 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.016081 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.024252 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.029691 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.022326 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.009399 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.014019 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.008136 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.008626 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.015140 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.016883 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.012600 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.013774 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.007060 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.009029 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.010159 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.007454 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.008091 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009660 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.024252 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.029691 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.022326 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011455 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.015285 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.021909 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.007211 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.008137 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.007258 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.008195 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.009399 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.014019 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.016155 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.013345 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.009475 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.011769 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.009603 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.011277 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.013715 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.006958 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021220 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.025799 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.019000 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009608 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.012140 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.017103 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.016081 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012848 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011561 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.013243 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.011562 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.007775 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008761 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.021822 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.009553 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.015683 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.007935 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008624 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.010389 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.006915 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.014584 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.197387 Printed all double excitations greater than 0.006444 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.334768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.334783 9.109896 Converged root to diff. -0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.903012385800650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5293 % Double Excitation Contribution (+/-): 0.5851 % / 1.8856 % ||T1||/||T2|| : 6.2829 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 | 28 | | 0.573479 | | 2 3 | 2 1 | 29 | | -0.351493 | | 3 2 | 1 1 | 13 | | 0.573479 | | 3 2 | 2 1 | 14 | | -0.351493 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.007047 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007047 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007576 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007685 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007685 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007576 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011140 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.014865 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.021348 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.013271 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.016066 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.013355 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.006406 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.009628 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.012070 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.007913 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.008405 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.014748 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.016435 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.012291 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.013452 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | 0.006892 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.008837 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.009934 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.007264 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007895 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009435 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.009403 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.011042 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012054 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020579 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.020727 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.025070 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.014914 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.018516 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008155 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009388 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.009908 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.011897 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.013992 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.016771 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.007479 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.008394 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.007455 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.008441 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.006535 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.007203 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | -0.006483 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011687 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.009370 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.013568 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.007707 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.011750 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.006700 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008022 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007629 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.009192 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007269 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007086 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009348 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007269 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007086 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009348 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.014848 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023084 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.028639 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.021565 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.007965 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013371 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.007913 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.008405 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.014748 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.016435 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.012291 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.013452 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.006892 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.008837 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.009934 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.007264 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007895 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009435 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023084 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.028639 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.021565 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011140 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.014865 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.021348 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.007479 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.008394 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.007455 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.008441 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.006535 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.007965 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013371 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.016066 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.013355 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.006406 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.009628 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.012070 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.009403 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.011042 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.013271 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.007203 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020579 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.025070 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.018516 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009388 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.011897 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.016771 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.014848 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012054 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | -0.006483 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011687 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.013568 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.011750 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008022 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.009192 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.020727 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.009370 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.014914 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.007707 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008155 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.009908 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.006700 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.013992 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.197514 Printed all double excitations greater than 0.006287 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9552291882 Total MP2 energy: -107.2315556880 Total CC2 energy: -107.2351815929 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2383997 | 6.48718 | 52322.675 | 92.46 | | ^1A1 | 2 | 0.3097894 | 8.42980 | 67990.905 | 93.00 | | ^1A1 | 3 | 0.3166148 | 8.61553 | 69488.910 | 92.08 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2376270 | 6.46616 | 52153.107 | 96.96 | | ^3A1 | 2 | 0.3037780 | 8.26622 | 66671.568 | 97.65 | | ^3A1 | 3 | 0.3079848 | 8.38069 | 67594.859 | 97.50 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2427114 | 6.60451 | 53268.992 | 92.56 | | ^1B1 | 2 | 0.3068385 | 8.34950 | 67343.266 | 92.51 | | ^1B1 | 3 | 0.3243706 | 8.82657 | 71191.125 | 92.79 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2419339 | 6.58336 | 53098.348 | 97.35 | | ^3B1 | 2 | 0.3057132 | 8.31888 | 67096.281 | 97.08 | | ^3B1 | 3 | 0.3220488 | 8.76339 | 70681.546 | 97.36 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2427114 | 6.60451 | 53268.992 | 92.56 | | ^1B2 | 2 | 0.3068385 | 8.34950 | 67343.266 | 92.51 | | ^1B2 | 3 | 0.3243706 | 8.82657 | 71191.125 | 92.79 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2419339 | 6.58336 | 53098.348 | 97.35 | | ^3B2 | 2 | 0.3057132 | 8.31888 | 67096.281 | 97.08 | | ^3B2 | 3 | 0.3220488 | 8.76339 | 70681.546 | 97.36 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3097892 | 8.42979 | 67990.862 | 92.66 | | ^1A2 | 2 | 0.3110378 | 8.46377 | 68264.902 | 92.90 | | ^1A2 | 3 | 0.3869610 | 10.52975 | 84928.131 | 92.54 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3079869 | 8.38075 | 67595.306 | 97.50 | | ^3A2 | 2 | 0.3107175 | 8.45505 | 68194.614 | 97.37 | | ^3A2 | 3 | 0.3856094 | 10.49296 | 84631.473 | 97.28 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9967819415 2 ^1A1 -106.9253922350 3 ^1A1 -106.9185668210 1 ^3A1 -106.9975545494 2 ^3A1 -106.9314035733 3 ^3A1 -106.9271967522 1 ^1B1 -106.9924702062 2 ^1B1 -106.9283430933 3 ^1B1 -106.9108109578 1 ^3B1 -106.9932477176 2 ^3B1 -106.9294684401 3 ^3B1 -106.9131327703 1 ^1B2 -106.9924702062 2 ^1B2 -106.9283430933 3 ^1B2 -106.9108109578 1 ^3B2 -106.9932477176 2 ^3B2 -106.9294684401 3 ^3B2 -106.9131327703 1 ^1A2 -106.9253924294 2 ^1A2 -106.9241438114 3 ^1A2 -106.8482205501 1 ^3A2 -106.9271947137 2 ^3A2 -106.9244640649 3 ^3A2 -106.8495722246 Total SCF energy: -106.9552291882 Total RSTAR energy: -107.2351815929 Total CCSD energy: -107.2295521719 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2776121 | 7.55421 | 60928.814 | 95.44 | | ^1A1 | 2 | 0.3377360 | 9.19026 | 74124.489 | 95.41 | | ^1A1 | 3 | 0.3536047 | 9.62207 | 77607.250 | 95.30 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2758557 | 7.50642 | 60543.338 | 98.37 | | ^3A1 | 2 | 0.3275452 | 8.91296 | 71887.864 | 98.67 | | ^3A1 | 3 | 0.3340751 | 9.09064 | 73320.999 | 98.57 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2735832 | 7.44458 | 60044.567 | 95.25 | | ^1B1 | 2 | 0.3436981 | 9.35250 | 75433.006 | 95.49 | | ^1B1 | 3 | 0.3548685 | 9.65646 | 77884.630 | 95.43 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2706018 | 7.36345 | 59390.238 | 98.46 | | ^3B1 | 2 | 0.3413414 | 9.28837 | 74915.767 | 98.46 | | ^3B1 | 3 | 0.3514060 | 9.56224 | 77124.702 | 98.50 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2735832 | 7.44458 | 60044.567 | 95.25 | | ^1B2 | 2 | 0.3436981 | 9.35250 | 75433.006 | 95.49 | | ^1B2 | 3 | 0.3548685 | 9.65646 | 77884.630 | 95.43 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2706018 | 7.36345 | 59390.238 | 98.46 | | ^3B2 | 2 | 0.3413414 | 9.28837 | 74915.767 | 98.46 | | ^3B2 | 3 | 0.3514060 | 9.56224 | 77124.702 | 98.50 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3377332 | 9.19019 | 74123.875 | 95.24 | | ^1A2 | 2 | 0.3390895 | 9.22709 | 74421.542 | 95.48 | | ^1A2 | 3 | 0.4192725 | 11.40898 | 92019.669 | 95.35 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3340731 | 9.09059 | 73320.568 | 98.57 | | ^3A2 | 2 | 0.3385670 | 9.21288 | 74306.874 | 98.49 | | ^3A2 | 3 | 0.4174518 | 11.35944 | 91620.070 | 98.48 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9519400666 2 ^1A1 -106.8918161479 3 ^1A1 -106.8759475207 1 ^3A1 -106.9536964221 2 ^3A1 -106.9020069613 3 ^3A1 -106.8954771170 1 ^1B1 -106.9559689909 2 ^1B1 -106.8858541043 3 ^1B1 -106.8746836854 1 ^3B1 -106.9589503348 2 ^3B1 -106.8882108202 3 ^3B1 -106.8781461714 1 ^1B2 -106.9559689909 2 ^1B2 -106.8858541043 3 ^1B2 -106.8746836854 1 ^3B2 -106.9589503348 2 ^3B2 -106.8882108202 3 ^3B2 -106.8781461714 1 ^1A2 -106.8918189421 2 ^1A2 -106.8904626742 3 ^1A2 -106.8102797042 1 ^3A2 -106.8954790787 2 ^3A2 -106.8909851401 3 ^3A2 -106.8121004140 Total SCF energy: -106.9552291882 Total RSTAR energy: -107.2295521719 Total CC3 energy: -107.2377949125 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2741278 | 7.45940 | 60164.107 | 91.62 | | ^1A1 | 2 | 0.3376718 | 9.18852 | 74110.395 | 92.59 | | ^1A1 | 3 | 0.3512944 | 9.55921 | 77100.200 | 91.49 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2727587 | 7.42214 | 59863.625 | 96.66 | | ^3A1 | 2 | 0.3291631 | 8.95698 | 72242.951 | 97.71 | | ^3A1 | 3 | 0.3347830 | 9.10991 | 73476.372 | 97.53 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2722361 | 7.40792 | 59748.911 | 91.92 | | ^1B1 | 2 | 0.3416094 | 9.29566 | 74974.587 | 91.94 | | ^1B1 | 3 | 0.3548187 | 9.65511 | 77873.707 | 92.28 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2701969 | 7.35243 | 59301.372 | 97.20 | | ^3B1 | 2 | 0.3397950 | 9.24629 | 74576.392 | 97.02 | | ^3B1 | 3 | 0.3518156 | 9.57339 | 77214.593 | 97.30 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2722361 | 7.40792 | 59748.911 | 91.92 | | ^1B2 | 2 | 0.3416094 | 9.29566 | 74974.587 | 91.94 | | ^1B2 | 3 | 0.3548187 | 9.65511 | 77873.707 | 92.28 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2701969 | 7.35243 | 59301.372 | 97.20 | | ^3B2 | 2 | 0.3397950 | 9.24629 | 74576.392 | 97.02 | | ^3B2 | 3 | 0.3518156 | 9.57339 | 77214.593 | 97.30 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3376739 | 9.18857 | 74110.847 | 92.24 | | ^1A2 | 2 | 0.3390899 | 9.22711 | 74421.634 | 92.45 | | ^1A2 | 3 | 0.4188468 | 11.39740 | 91926.248 | 92.09 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3347825 | 9.10990 | 73476.271 | 97.53 | | ^3A2 | 2 | 0.3387499 | 9.21785 | 74347.003 | 97.40 | | ^3A2 | 3 | 0.4173549 | 11.35681 | 91598.818 | 97.21 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9636670680 2 ^1A1 -106.9001231039 3 ^1A1 -106.8865005480 1 ^3A1 -106.9650361669 2 ^3A1 -106.9086318037 3 ^3A1 -106.9030119242 1 ^1B1 -106.9655588393 2 ^1B1 -106.8961855578 3 ^1B1 -106.8829761921 1 ^3B1 -106.9675979773 2 ^3B1 -106.8979998662 3 ^3B1 -106.8859793391 1 ^1B2 -106.9655588393 2 ^1B2 -106.8961855578 3 ^1B2 -106.8829761921 1 ^3B2 -106.9675979773 2 ^3B2 -106.8979998662 3 ^3B2 -106.8859793391 1 ^1A2 -106.9001210465 2 ^1A2 -106.8987049941 3 ^1A2 -106.8189481062 1 ^3A2 -106.9030123858 2 ^3A2 -106.8990450379 3 ^3A2 -106.8204399828 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 6348.622 792.512 Date and time (Linux) : Wed Oct 9 17:26:12 2019 Host name : nazare086.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 45 minutes 50 seconds Total wall time used in DALTON: 13 minutes 13 seconds Date and time (Linux) : Wed Oct 9 17:26:12 2019 Host name : nazare086.cluster