************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 16:48:07 2019 Host name : nazare076.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.300 ******************************************************************* *********** 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 0.62030285 Isotope 1 3 : 0.00000000 0.00000000 -1.67969715 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 -1.6796971471 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6203028529 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 : 1.217108 0.000000 Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.217108 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 7.590161 0.000000 1.000000 0.000000 IC 7.590161 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 66583.44 MHz ( 2.220984 cm-1) @ Nuclear repulsion energy : 11.739130434783 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 0.54363424 1.38178031 4.60912299 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 1.05 seconds Total CPU time used in HERMIT: 1.08 seconds Total wall time used in HERMIT: 0.17 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 -26.383288 -2.576268 -1.558616 -0.685604 -0.180306 -0.105117 Huckel EWMO eigenvalues for symmetry : 2 -0.739660 -0.120340 Huckel EWMO eigenvalues for symmetry : 3 -0.739660 -0.120340 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:48:07 2019 Host name : nazare076.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.34 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -106.783669840 1.81D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.969973 @ MULPOP Li 0.82; F -0.82; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.890087331 7.74D-01 -1.06D-01 4 1 1 0 Virial theorem: -V/T = 2.005800 @ MULPOP Li 0.35; F -0.35; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.910841463 1.30D-01 -2.08D-02 4 1 1 0 Virial theorem: -V/T = 1.993030 @ MULPOP Li 0.38; F -0.38; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -106.912669880 2.79D-02 -1.83D-03 4 1 1 0 Virial theorem: -V/T = 1.994354 @ MULPOP Li 0.36; F -0.36; ----------------------------------------------------------------------------- @ 5 -106.912841832 6.79D-03 -1.72D-04 4 1 1 0 Virial theorem: -V/T = 1.994299 @ MULPOP Li 0.36; F -0.36; ----------------------------------------------------------------------------- @ 6 -106.912853518 1.38D-03 -1.17D-05 4 1 1 0 Virial theorem: -V/T = 1.994320 @ MULPOP Li 0.36; F -0.36; ----------------------------------------------------------------------------- @ 7 -106.912853936 2.10D-04 -4.18D-07 4 1 1 0 Virial theorem: -V/T = 1.994325 @ MULPOP Li 0.36; F -0.36; ----------------------------------------------------------------------------- @ 8 -106.912853941 2.57D-05 -5.77D-09 4 1 1 0 Virial theorem: -V/T = 1.994324 @ MULPOP Li 0.36; F -0.36; ----------------------------------------------------------------------------- @ 9 -106.912853942 4.55D-06 -9.01D-11 4 1 1 0 Virial theorem: -V/T = 1.994324 @ MULPOP Li 0.36; F -0.36; ----------------------------------------------------------------------------- @ 10 -106.912853942 6.48D-07 -2.20D-12 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.912853941516 6.48D-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 -26.12788363 -2.40042482 -1.41354378 -0.53271385 0.00647868 0.06090641 0.11338427 0.19214914 0.23647883 0.30617592 0.38968115 0.57337843 0.74365048 0.75237096 0.77189114 0.99013400 1.16073159 1.31407888 1.59202538 2.20016201 2.56704661 3.34452979 3.95182011 4.70258319 2 B1 -0.52145054 0.04118914 0.14684114 0.27704388 0.41285351 0.73412529 0.77191562 0.93769799 0.99941113 1.33702584 2.80687713 4.39764084 7.50748861 7.51627852 9.19497501 9.48327560 3 B2 -0.52145054 0.04118914 0.14684114 0.27704388 0.41285351 0.73412529 0.77191562 0.93769799 0.99941113 1.33702584 2.80687713 4.39764084 7.50748861 7.51627852 9.19497501 9.48327560 4 A2 0.23647883 0.74365048 0.77189114 2.56704661 7.50442131 9.11814162 E(LUMO) : 0.00647868 au (symmetry 1) - E(HOMO) : -0.52145054 au (symmetry 3) ------------------------------------------ gap : 0.52792922 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.567 0.077 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.912853941516 @ Nuclear repulsion: 11.739130434783 @ Electronic energy: -118.651984376298 @ Final gradient norm: 0.000000648249 Date and time (Linux) : Wed Oct 9 16:48:07 2019 Host name : nazare076.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 0.0000 0.9778 0.1227 -0.0461 0.0298 0.0054 -0.0494 2 Li :s 0.0006 -0.0008 -0.3840 0.7349 -0.2348 -0.1886 -0.8507 3 Li :s 0.0030 -0.0263 0.0461 -0.1303 0.4841 0.2026 -0.9749 4 Li :s -0.0001 -0.0017 0.1854 -0.3615 -1.1896 -0.7216 2.7899 5 Li :pz 0.0048 -0.1165 -0.4962 1.2623 0.1722 -0.3868 0.7948 6 Li :pz -0.0027 0.0620 0.2576 -0.7122 -0.0151 1.0004 0.3905 7 Li :pz -0.0018 0.0446 0.1902 -0.4810 0.4061 -1.1348 -0.7697 8 Li :dxx -0.0003 0.0034 0.0211 -0.0390 -0.0220 0.0125 0.0363 9 Li :dyy -0.0003 0.0034 0.0211 -0.0390 -0.0220 0.0125 0.0363 10 Li :dzz 0.0001 -0.0032 -0.0192 0.0582 -0.0277 -0.0416 0.1006 11 Li :dxx -0.0004 0.0028 0.0195 -0.0296 0.0796 0.0234 -0.2919 12 Li :dyy -0.0004 0.0028 0.0195 -0.0296 0.0796 0.0234 -0.2919 13 Li :dzz -0.0003 0.0042 0.0215 -0.0709 0.0519 0.1535 -0.4639 14 Li :fxxz 0.0001 0.0020 0.0075 -0.0176 0.0029 -0.0278 -0.0201 15 Li :fyyz 0.0001 0.0020 0.0075 -0.0176 0.0029 -0.0278 -0.0201 16 Li :fzzz 0.0001 0.0009 -0.0016 0.0009 0.0015 -0.0282 -0.0209 17 F :s 0.9946 -0.0021 0.0080 0.0034 -0.0001 -0.0054 0.0070 18 F :s -0.0182 0.0929 -0.9408 -0.0376 0.0264 0.0359 0.0185 19 F :s 0.0070 -0.0041 -0.0143 0.0304 -0.0036 0.0058 0.0022 20 F :s -0.0027 0.0211 0.1365 -0.3945 0.0539 0.1023 -0.1702 21 F :pz -0.0005 -0.0531 0.0322 -0.9477 0.0021 0.0241 -0.0120 22 F :pz -0.0000 -0.0008 0.0279 -0.0217 0.0032 0.0259 -0.0101 23 F :pz 0.0009 0.0023 -0.0266 0.0385 -0.0099 -0.0599 0.1144 27 F :dxx 0.0029 -0.0035 -0.0117 0.0212 -0.0039 0.0016 0.0043 28 F :dyy 0.0029 -0.0035 -0.0117 0.0212 -0.0039 0.0016 0.0043 29 F :dzz 0.0029 0.0019 -0.0184 0.0336 -0.0017 0.0039 0.0009 Orbital 8 9 10 11 12 13 14 1 Li :s 0.0858 0.0000 0.0557 -0.1195 -0.1764 -0.0000 0.0137 2 Li :s 0.7826 0.0000 0.0401 0.4096 -0.4368 -0.0000 0.1277 3 Li :s 0.4828 -0.0000 0.2044 0.1227 0.6995 0.0000 -0.5223 4 Li :s -1.5090 -0.0000 0.4143 1.7119 1.1062 0.0000 -0.2664 5 Li :pz -0.8836 -0.0000 1.6899 -0.6615 2.2367 0.0000 0.1974 6 Li :pz 1.9458 0.0000 -2.5783 1.1702 -2.6169 -0.0000 0.4892 7 Li :pz -0.4040 0.0000 -0.0305 -0.0282 -0.4157 -0.0000 -0.2494 8 Li :dxx -0.0901 0.1264 -0.1571 0.0985 0.3746 0.5898 0.1618 9 Li :dyy -0.0901 -0.1264 -0.1571 0.0985 0.3746 -0.5898 0.1618 10 Li :dzz -0.0353 -0.0000 0.1540 0.3926 -0.0546 0.0000 -0.2027 11 Li :dxx 0.4053 -0.5848 0.1323 -0.6506 -0.5577 -0.3775 -0.0175 12 Li :dyy 0.4053 0.5848 0.1323 -0.6506 -0.5577 0.3775 -0.0175 13 Li :dzz -0.2171 -0.0000 -0.8456 -0.8943 -0.0662 -0.0000 0.4182 14 Li :fxxz -0.0848 0.0214 0.0553 -0.1158 0.2310 -0.2955 -0.4884 15 Li :fyyz -0.0848 -0.0214 0.0553 -0.1158 0.2310 0.2955 -0.4884 16 Li :fzzz -0.0928 -0.0000 0.0866 -0.0984 0.2833 0.0000 0.2033 17 F :s -0.0081 -0.0000 0.0319 0.0174 0.0149 0.0000 -0.0000 18 F :s -0.1240 -0.0000 0.2704 0.1193 -0.1536 0.0000 0.0597 19 F :s -0.0499 -0.0000 -0.1053 0.0050 0.1094 0.0000 -0.0864 20 F :s 0.3594 0.0000 0.3559 -0.4105 -1.3024 -0.0000 0.0422 21 F :pz 0.0220 0.0000 0.2023 0.0164 0.2164 -0.0000 -0.1322 22 F :pz 0.0785 -0.0000 -0.1322 -0.0356 -0.1431 0.0000 0.0738 23 F :pz -0.0029 -0.0000 0.3909 0.3137 0.0754 0.0000 -0.3999 24 F :dxx -0.0039 -0.0000 -0.0132 -0.0017 0.0092 -0.0014 -0.0081 25 F :dyy -0.0039 0.0000 -0.0132 -0.0017 0.0092 0.0014 -0.0081 26 F :dzz -0.0036 0.0000 -0.0112 -0.0000 0.0054 -0.0000 -0.0065 27 F :dxx -0.0343 -0.0065 -0.0719 0.0110 0.0895 0.0080 -0.0763 28 F :dyy -0.0343 0.0065 -0.0719 0.0110 0.0895 -0.0080 -0.0763 29 F :dzz -0.0482 -0.0000 -0.0832 -0.0020 0.0931 0.0000 -0.0510 32 F :fzzz -0.0049 -0.0000 0.0093 0.0020 0.0105 -0.0000 -0.0038 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.4499 -0.2097 -0.0417 0.4935 -3.5765 0.1307 0.0000 2 Li :px 0.1791 0.5526 1.8375 -1.2580 3.7491 -0.0807 0.0000 3 Li :px 0.1807 -1.1614 -1.0236 0.2022 0.7349 -0.0480 0.0000 4 Li :dxz -0.0323 -0.0178 0.0373 0.2740 0.2506 -0.6752 0.0000 5 Li :dxz -0.0210 0.1097 -0.3951 -1.1446 -0.3677 0.6032 -0.0000 6 Li :fxxx 0.0066 -0.0196 -0.0646 0.0393 -0.2087 -0.1228 -0.2041 7 Li :fxyy 0.0066 -0.0196 -0.0646 0.0393 -0.2087 -0.1228 0.6124 8 Li :fxzz -0.0025 -0.0185 -0.0683 0.0885 -0.1792 0.6231 0.0000 9 F :px -0.8943 0.0636 -0.1258 0.2510 0.2439 0.0314 0.0000 10 F :px -0.0204 0.0086 -0.0239 -0.1539 -0.0957 -0.0252 -0.0000 11 F :px -0.0298 0.0071 -0.0037 0.1369 0.1590 -0.3856 -0.0000 13 F :dxz 0.0195 -0.0014 0.0049 0.0062 0.0274 0.0276 -0.0000 14 F :fxxx 0.0013 -0.0006 0.0018 0.0116 0.0072 0.0026 -0.0001 15 F :fxyy 0.0013 -0.0006 0.0018 0.0116 0.0072 0.0026 0.0002 16 F :fxzz -0.0008 -0.0006 0.0011 0.0123 0.0062 0.0029 0.0000 Orbital 8 9 10 11 1 Li :px 2.0124 6.5158 -3.5489 -4.7237 2 Li :px 0.2387 -2.6759 2.0243 2.4608 3 Li :px -1.1360 -2.7147 1.3269 1.8169 4 Li :dxz -1.4585 1.4806 -1.2863 -1.1935 5 Li :dxz 0.3412 -0.2984 -0.3737 0.1637 6 Li :fxxx -0.2458 -0.3693 0.0024 0.1107 7 Li :fxyy -0.2458 -0.3693 0.0024 0.1107 8 Li :fxzz -0.9321 0.4140 -0.7515 -0.3290 9 F :px 0.2223 -0.3156 -0.1432 -0.3067 10 F :px 0.0196 -0.0708 -1.6517 0.1140 11 F :px 1.1754 -1.2630 3.5431 1.7188 12 F :dxz 0.0070 -0.0193 0.0114 0.0026 13 F :dxz -0.0592 0.0175 0.0594 -1.1445 14 F :fxxx -0.0032 0.0063 0.1085 -0.0171 15 F :fxyy -0.0032 0.0063 0.1085 -0.0171 16 F :fxzz -0.0020 0.0060 0.1083 -0.0114 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.4499 -0.2097 -0.0417 0.4935 -3.5765 0.1307 0.0000 2 Li :py 0.1791 0.5526 1.8375 -1.2580 3.7491 -0.0807 -0.0000 3 Li :py 0.1807 -1.1614 -1.0236 0.2022 0.7349 -0.0480 -0.0000 4 Li :dyz -0.0323 -0.0178 0.0373 0.2740 0.2506 -0.6752 0.0000 5 Li :dyz -0.0210 0.1097 -0.3951 -1.1446 -0.3677 0.6032 -0.0000 6 Li :fxxy 0.0066 -0.0196 -0.0646 0.0393 -0.2087 -0.1228 0.6124 7 Li :fyyy 0.0066 -0.0196 -0.0646 0.0393 -0.2087 -0.1228 -0.2041 8 Li :fyzz -0.0025 -0.0185 -0.0683 0.0885 -0.1792 0.6231 0.0000 9 F :py -0.8943 0.0636 -0.1258 0.2510 0.2439 0.0314 -0.0000 10 F :py -0.0204 0.0086 -0.0239 -0.1539 -0.0957 -0.0252 0.0000 11 F :py -0.0298 0.0071 -0.0037 0.1369 0.1590 -0.3856 -0.0000 13 F :dyz 0.0195 -0.0014 0.0049 0.0062 0.0274 0.0276 -0.0000 14 F :fxxy 0.0013 -0.0006 0.0018 0.0116 0.0072 0.0026 0.0002 15 F :fyyy 0.0013 -0.0006 0.0018 0.0116 0.0072 0.0026 -0.0001 16 F :fyzz -0.0008 -0.0006 0.0011 0.0123 0.0062 0.0029 0.0000 Orbital 8 9 10 11 1 Li :py 2.0124 6.5158 -3.5489 -4.7237 2 Li :py 0.2387 -2.6759 2.0243 2.4608 3 Li :py -1.1360 -2.7147 1.3269 1.8169 4 Li :dyz -1.4585 1.4806 -1.2863 -1.1935 5 Li :dyz 0.3412 -0.2984 -0.3737 0.1637 6 Li :fxxy -0.2458 -0.3693 0.0024 0.1107 7 Li :fyyy -0.2458 -0.3693 0.0024 0.1107 8 Li :fyzz -0.9321 0.4140 -0.7515 -0.3290 9 F :py 0.2223 -0.3156 -0.1432 -0.3067 10 F :py 0.0196 -0.0708 -1.6517 0.1140 11 F :py 1.1754 -1.2630 3.5431 1.7188 12 F :dyz 0.0070 -0.0193 0.0114 0.0026 13 F :dyz -0.0592 0.0175 0.0594 -1.1445 14 F :fxxy -0.0032 0.0063 0.1085 -0.0171 15 F :fyyy -0.0032 0.0063 0.1085 -0.0171 16 F :fyzz -0.0020 0.0060 0.1083 -0.0114 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :dxy -0.2528 -1.1797 0.8461 -0.2752 0.0610 0.1004 2 Li :dxy 1.1696 0.7551 -0.4920 0.0931 -0.0372 -0.0319 3 Li :fxyz -0.0429 0.5911 0.8085 -0.2972 0.0236 0.1115 4 F :dxy 0.0000 0.0028 0.0147 -0.0084 -0.0287 1.1699 5 F :dxy 0.0130 -0.0160 -0.0013 1.0669 0.0029 -0.6348 6 F :fxyz -0.0010 0.0014 0.0007 -0.0029 1.0008 0.0308 Total CPU time used in SIRIUS : 0.64 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 16:48:07 2019 Host name : nazare076.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 20568 Total number of amplitudes in ccsd : 20710 Iter. 1: Coupled cluster MP2 energy : -107.2222166085324488 Iter. 1: Coupled cluster CC2 energy : -107.2220768474374921 Iter. 2: Coupled cluster CC2 energy : -107.2249962166392834 Iter. 3: Coupled cluster CC2 energy : -107.2259002053161510 Iter. 4: Coupled cluster CC2 energy : -107.2257663792296256 Iter. 5: Coupled cluster CC2 energy : -107.2257529399523861 Iter. 6: Coupled cluster CC2 energy : -107.2257711141432708 Iter. 7: Coupled cluster CC2 energy : -107.2257725556890051 Iter. 8: Coupled cluster CC2 energy : -107.2257716018529408 Iter. 9: Coupled cluster CC2 energy : -107.2257716576265665 Iter. 10: Coupled cluster CC2 energy : -107.2257716726540764 Iter. 11: Coupled cluster CC2 energy : -107.2257716774333716 CC2 energy converged to within 0.10D-07 is -107.225771677433 Final 2-norm of the CC vector function: 4.28885425D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9128539415 Total MP2 energy: -107.2222166085 Total CC2 energy: -107.2257716774 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20710 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.128 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2400945930 6.5333062164 2 0.3221969841 8.7674259252 3 0.3297536353 8.9730528652 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.985677084449136 @@ 1 2 -106.903574693348844 @@ 1 3 -106.896018042119223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6288 % Double Excitation Contribution : 7.3712 % ||T1||/||T2|| : 3.5449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.843125 | | 1 1 | 2 4 | 86 | | 0.299874 | | 1 1 | 3 4 | 87 | | 0.281541 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.063145 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.062574 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.064537 | | 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.061313 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.062574 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.064537 | | 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.061313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.192488 Printed all double excitations greater than 0.054300 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6603 % Double Excitation Contribution : 7.3397 % ||T1||/||T2|| : 3.5531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.242089 | | 1 1 | 2 4 | 86 | | -0.834017 | | 1 1 | 3 4 | 87 | | 0.305488 | | 1 1 | 4 4 | 88 | | 0.194035 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.071621 | | 2 1 2 1 | 2 2 1 4 | 114 86 | 6527 | -0.056553 | | 2 1 2 1 | 3 2 1 4 | 115 86 | 6641 | 0.068631 | | 3 1 3 1 | 2 2 1 4 | 129 86 | 8342 | -0.056553 | | 3 1 3 1 | 3 2 1 4 | 130 86 | 8471 | 0.068631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.192520 Printed all double excitations greater than 0.054184 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2491 % Double Excitation Contribution : 6.7509 % ||T1||/||T2|| : 3.7166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | -0.606389 | | 2 2 | 2 1 | 114 | | 0.289974 | | 3 3 | 1 1 | 128 | | 0.606389 | | 3 3 | 2 1 | 129 | | -0.289974 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.062581 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.057110 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.062581 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.057110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.193131 Printed all double excitations greater than 0.051965 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41278 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.128 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2393306403 6.5125180056 2 0.3195109731 8.6943358490 3 0.3235602443 8.8045221229 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.986441037162152 @@ 1 2 -106.906260704309133 @@ 1 3 -106.902211433126368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0462 % Double Excitation Contribution (+/-): 1.0730 % / 1.8809 % ||T1||/||T2|| : 5.7319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.857808 | | 1 1 | 2 4 | 86 | | 0.314794 | | 1 1 | 3 4 | 87 | | 0.285257 | | 1 1 | 4 4 | 88 | | -0.198964 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 3 | 90 57 | (+) 4062 | 0.008642 | | 1 1 1 1 | 8 1 4 3 | 92 57 | (+) 4243 | -0.008581 | | 1 1 1 1 | 13 1 4 3 | 97 57 | (+) 4713 | 0.014272 | | 1 1 1 1 | 15 1 4 3 | 99 57 | (+) 4908 | 0.008601 | | 1 1 1 1 | 16 1 4 3 | 100 57 | (-) 5007 | 0.008371 | | 1 1 1 1 | 18 1 4 3 | 102 57 | (+) 5208 | -0.007515 | | 1 1 1 1 | 1 4 4 3 | 85 60 | (-) 3630 | -0.008154 | | 1 1 1 1 | 1 6 4 3 | 85 62 | (-) 3632 | 0.010927 | | 1 1 1 1 | 1 8 4 3 | 85 64 | (-) 3634 | -0.012041 | | 1 1 1 1 | 1 13 4 3 | 85 69 | (-) 3639 | 0.013655 | | 1 1 1 1 | 1 15 4 3 | 85 71 | (-) 3641 | 0.009778 | | 1 1 1 1 | 1 19 4 3 | 85 75 | (-) 3645 | -0.008357 | | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.009847 | | 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | -0.010342 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.031497 | | 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | -0.021376 | | 1 1 1 1 | 10 1 4 4 | 94 85 | (-) 4456 | 0.008501 | | 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | 0.023242 | | 1 1 1 1 | 13 1 4 4 | 97 85 | (-) 4741 | -0.014120 | | 1 1 1 1 | 14 1 4 4 | 98 85 | (-) 4838 | -0.016102 | | 1 1 1 1 | 15 1 4 4 | 99 85 | (-) 4936 | 0.021089 | | 1 1 1 1 | 16 1 4 4 | 100 85 | (-) 5035 | 0.011144 | | 1 1 1 1 | 20 1 4 4 | 104 85 | (-) 5441 | 0.007979 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.010342 | | 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | -0.007327 | | 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | 0.007981 | | 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | 0.007296 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.008703 | | 1 1 1 1 | 8 3 4 4 | 92 87 | (-) 4273 | -0.006960 | | 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.008256 | | 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | 0.007483 | | 2 1 2 1 | 10 1 1 3 | 122 57 | (-) 7438 | 0.008781 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.016726 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.019477 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.027458 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.031846 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.029864 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.032776 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.027742 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.031182 | | 2 1 2 1 | 7 1 1 4 | 119 85 | (+) 7106 | -0.013105 | | 2 1 2 1 | 7 1 1 4 | 119 85 | (-) 7106 | -0.015093 | | 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | 0.019566 | | 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | 0.021042 | | 2 1 2 1 | 9 1 1 4 | 121 85 | (+) 7345 | 0.023526 | | 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.025094 | | 2 1 2 1 | 11 1 1 4 | 123 85 | (+) 7588 | 0.007771 | | 2 1 2 1 | 11 1 1 4 | 123 85 | (-) 7588 | 0.007837 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | 0.007971 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | 0.010457 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | -0.010008 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | -0.011463 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | -0.008767 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | -0.010443 | | 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | 0.007264 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | 0.008445 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | 0.008980 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | 0.008612 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | 0.010565 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | -0.008049 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | -0.008744 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | -0.010005 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | -0.011661 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | 0.007383 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | 0.007779 | | 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | 0.007343 | | 3 1 3 1 | 10 1 1 3 | 137 57 | (-) 9373 | 0.008781 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.016726 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.019477 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.027458 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.031846 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.029864 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.032776 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.027742 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.031182 | | 3 1 3 1 | 7 1 1 4 | 134 85 | (+) 8996 | -0.013105 | | 3 1 3 1 | 7 1 1 4 | 134 85 | (-) 8996 | -0.015093 | | 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | 0.019566 | | 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | 0.021042 | | 3 1 3 1 | 9 1 1 4 | 136 85 | (+) 9265 | 0.023526 | | 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.025094 | | 3 1 3 1 | 11 1 1 4 | 138 85 | (+) 9538 | 0.007771 | | 3 1 3 1 | 11 1 1 4 | 138 85 | (-) 9538 | 0.007837 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | 0.007971 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | 0.010457 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | -0.010008 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | -0.011463 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | -0.008767 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | -0.010443 | | 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | 0.007264 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | 0.008445 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | 0.008980 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | 0.008612 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | 0.010565 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | -0.008049 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | -0.008744 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | -0.010005 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | -0.011661 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | 0.007383 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | 0.007779 | | 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | 0.007343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.197024 Printed all double excitations greater than 0.006875 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1388 % Double Excitation Contribution (+/-): 1.0813 % / 1.7799 % ||T1||/||T2|| : 5.8267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.241020 | | 1 1 | 2 4 | 86 | | -0.814620 | | 1 1 | 3 4 | 87 | | 0.314599 | | 1 1 | 6 4 | 90 | | -0.206050 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 4 3 | 90 58 | (+) 4063 | -0.007515 | | 1 1 1 1 | 8 2 4 3 | 92 58 | (+) 4244 | 0.008172 | | 1 1 1 1 | 13 2 4 3 | 97 58 | (+) 4714 | -0.013473 | | 1 1 1 1 | 15 2 4 3 | 99 58 | (+) 4909 | -0.007766 | | 1 1 1 1 | 16 2 4 3 | 100 58 | (-) 5008 | -0.008231 | | 1 1 1 1 | 18 2 4 3 | 102 58 | (+) 5209 | 0.007211 | | 1 1 1 1 | 2 4 4 3 | 86 60 | (-) 3715 | 0.007676 | | 1 1 1 1 | 2 6 4 3 | 86 62 | (-) 3717 | -0.010312 | | 1 1 1 1 | 2 8 4 3 | 86 64 | (-) 3719 | 0.011153 | | 1 1 1 1 | 2 13 4 3 | 86 69 | (-) 3724 | -0.012954 | | 1 1 1 1 | 2 15 4 3 | 86 71 | (-) 3726 | -0.008572 | | 1 1 1 1 | 2 19 4 3 | 86 75 | (-) 3730 | 0.007844 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.010267 | | 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | 0.007016 | | 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.010711 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.030820 | | 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | 0.019523 | | 1 1 1 1 | 10 2 4 4 | 94 86 | (-) 4457 | -0.009955 | | 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | -0.020455 | | 1 1 1 1 | 13 2 4 4 | 97 86 | (-) 4742 | 0.016846 | | 1 1 1 1 | 14 2 4 4 | 98 86 | (-) 4839 | 0.016346 | | 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | -0.018905 | | 1 1 1 1 | 16 2 4 4 | 100 86 | (-) 5036 | -0.009218 | | 1 1 1 1 | 20 2 4 4 | 104 86 | (-) 5442 | -0.007599 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.010857 | | 1 1 1 1 | 8 3 4 4 | 92 87 | (-) 4273 | -0.007377 | | 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.008044 | | 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | 0.007361 | | 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | -0.006795 | | 2 1 2 1 | 10 2 1 3 | 122 58 | (-) 7439 | -0.008443 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.006895 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.009240 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.010526 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.010464 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.010006 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.008854 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.009680 | | 2 1 2 1 | 9 1 1 4 | 121 85 | (+) 7345 | 0.007106 | | 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.007472 | | 2 1 2 1 | 1 2 1 4 | 113 86 | (+) 6414 | 0.017597 | | 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | 0.016422 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | -0.025979 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | -0.027025 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | 0.029640 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | 0.033144 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | 0.023458 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | 0.025652 | | 2 1 2 1 | 7 2 1 4 | 119 86 | (+) 7107 | 0.013713 | | 2 1 2 1 | 7 2 1 4 | 119 86 | (-) 7107 | 0.015734 | | 2 1 2 1 | 8 2 1 4 | 120 86 | (+) 7226 | -0.016283 | | 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | -0.017965 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | -0.023783 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | -0.025354 | | 2 1 2 1 | 11 2 1 4 | 123 86 | (+) 7589 | -0.007368 | | 2 1 2 1 | 11 2 1 4 | 123 86 | (-) 7589 | -0.007433 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | 0.009671 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | 0.010574 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | -0.011557 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | -0.011889 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | -0.009345 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | -0.010224 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | 0.007016 | | 2 1 2 1 | 9 3 1 4 | 121 87 | (+) 7347 | 0.008912 | | 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | 0.009473 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.006924 | | 3 1 3 1 | 10 2 1 3 | 137 58 | (-) 9374 | -0.008443 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.006895 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.009240 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.010526 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.010464 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.010006 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.008854 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.009680 | | 3 1 3 1 | 9 1 1 4 | 136 85 | (+) 9265 | 0.007106 | | 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.007472 | | 3 1 3 1 | 1 2 1 4 | 128 86 | (+) 8214 | 0.017597 | | 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | 0.016422 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | -0.025979 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | -0.027025 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | 0.029640 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | 0.033144 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | 0.023458 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | 0.025652 | | 3 1 3 1 | 7 2 1 4 | 134 86 | (+) 8997 | 0.013713 | | 3 1 3 1 | 7 2 1 4 | 134 86 | (-) 8997 | 0.015734 | | 3 1 3 1 | 8 2 1 4 | 135 86 | (+) 9131 | -0.016283 | | 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | -0.017965 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | -0.023783 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | -0.025354 | | 3 1 3 1 | 11 2 1 4 | 138 86 | (+) 9539 | -0.007368 | | 3 1 3 1 | 11 2 1 4 | 138 86 | (-) 9539 | -0.007433 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | 0.009671 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | 0.010574 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | -0.011557 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | -0.011889 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | -0.009345 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | -0.010224 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | 0.007016 | | 3 1 3 1 | 9 3 1 4 | 136 87 | (+) 9267 | 0.008912 | | 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | 0.009473 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | 0.006924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9414 Printed all single excitations greater than 0.197118 Printed all double excitations greater than 0.006766 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6774 % Double Excitation Contribution (+/-): 0.8953 % / 1.4273 % ||T1||/||T2|| : 6.4850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 86 | | -0.217848 | | 2 2 | 1 1 | 113 | | 0.572628 | | 2 2 | 2 1 | 114 | | -0.316252 | | 3 3 | 1 1 | 128 | | 0.572628 | | 3 3 | 2 1 | 129 | | -0.316252 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.008371 | | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.006523 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (+) 6392 | 0.006808 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.007101 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | -0.006850 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.009349 | | 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | 0.011508 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | -0.010035 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | 0.007539 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | 0.009832 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | 0.007074 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | -0.007052 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | -0.006664 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.006405 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.016841 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.018917 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | 0.006871 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.008505 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.011123 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.011488 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.010875 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.011067 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | -0.008110 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | 0.008496 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.008929 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.009859 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.010377 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.010858 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | 0.006523 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (+) 8192 | 0.006808 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | -0.007101 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | -0.006850 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.009349 | | 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | 0.011508 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | -0.010035 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | 0.007539 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | 0.009832 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | 0.007074 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | -0.007052 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | -0.006664 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.006405 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.016841 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.018917 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | 0.006871 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | -0.008505 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.011123 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.011488 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.010875 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.011067 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | -0.008110 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | 0.008496 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.008929 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.009859 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.010377 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.010858 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.016186 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.023959 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.020320 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.010235 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.014363 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.019268 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.009222 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.009502 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | -0.008267 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.009615 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.023406 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.023472 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.014001 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.021322 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.020789 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.017558 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.017521 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.008403 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.009227 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | 0.010949 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | 0.012440 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.015049 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.016872 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.023472 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.014001 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.017819 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.010387 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.007960 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.010638 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.008150 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | -0.007149 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.006642 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.008319 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.021322 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.020789 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.010387 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.007960 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.017558 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.017521 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.010638 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.008150 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.008403 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.009227 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | 0.010949 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | -0.012440 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | 0.007149 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.015049 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.016872 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.006642 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.008319 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.016186 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.023959 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.020320 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.010235 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | 0.014363 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.019268 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.009222 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.009502 | | 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | -0.008267 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.009615 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.006547 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.006547 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.006547 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.006547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.197664 Printed all double excitations greater than 0.006096 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 62 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2608257327 7.0974292242 2 0.3106074832 8.4520595646 3 0.3427066104 9.3255212465 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.964945944737167 @@ 2 2 -106.915164194204991 @@ 2 3 -106.883065067046985 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8619 % Double Excitation Contribution : 7.1381 % ||T1||/||T2|| : 3.6068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.843537 | | 1 2 | 2 1 | 62 | | 0.308085 | | 1 2 | 3 1 | 63 | | 0.271454 | | 1 2 | 4 1 | 64 | | -0.195512 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.060950 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.062092 | | 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.058776 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.073401 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.071827 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.068962 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.054448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.192730 Printed all double excitations greater than 0.053435 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6351 % Double Excitation Contribution : 7.3649 % ||T1||/||T2|| : 3.5465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.858713 | | 2 1 | 2 4 | 47 | | -0.402268 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.064529 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.070759 | | 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.059224 | | 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.062212 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.069478 | | 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.058431 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.067530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.192494 Printed all double excitations greater than 0.054277 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0341 % Double Excitation Contribution : 6.9659 % ||T1||/||T2|| : 3.6545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | -0.254165 | | 1 2 | 2 1 | 62 | | 0.831062 | | 1 2 | 3 1 | 63 | | -0.312856 | | 1 2 | 4 1 | 64 | | -0.199632 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 10 1 4 | 10 94 | 8752 | -0.057122 | | 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.063439 | | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.078420 | | 2 1 1 1 | 6 10 3 4 | 36 94 | 8778 | -0.057905 | | 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.056932 | | 2 1 1 1 | 4 10 4 4 | 49 94 | 8791 | 0.054799 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.066179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.192908 Printed all double excitations greater than 0.052786 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 62 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2598551753 7.0710190136 2 0.3094759797 8.4212697885 3 0.3405032090 9.2655636452 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.965916502149753 @@ 2 2 -106.916295697690202 @@ 2 3 -106.885268468418829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4786 % Double Excitation Contribution (+/-): 0.7897 % / 1.7317 % ||T1||/||T2|| : 6.2177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.855587 | | 1 2 | 2 1 | 62 | | 0.328706 | | 1 2 | 3 1 | 63 | | 0.271536 | | 1 2 | 4 1 | 64 | | -0.215022 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.033037 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.035793 | | 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.032820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.197462 Printed all double excitations greater than 0.031758 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1182 % Double Excitation Contribution (+/-): 1.0174 % / 1.8645 % ||T1||/||T2|| : 5.8052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.871020 | | 2 1 | 2 4 | 47 | | -0.422426 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.035449 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.035156 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.034136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.197097 Printed all double excitations greater than 0.033952 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4438 % Double Excitation Contribution (+/-): 0.8056 % / 1.7506 % ||T1||/||T2|| : 6.1741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | -0.284444 | | 1 2 | 2 1 | 62 | | 0.832080 | | 1 2 | 3 1 | 63 | | -0.318927 | | 1 2 | 4 1 | 64 | | -0.221645 | | 1 2 | 6 1 | 66 | | 0.203100 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.036139 | | 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.032989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.197427 Printed all double excitations greater than 0.031976 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 67 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 68 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2608257327 7.0974292242 2 0.3106074832 8.4520595646 3 0.3427066104 9.3255212465 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.964945944737181 @@ 3 2 -106.915164194204991 @@ 3 3 -106.883065067046999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8619 % Double Excitation Contribution : 7.1381 % ||T1||/||T2|| : 3.6068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.843537 | | 1 3 | 2 1 | 68 | | 0.308085 | | 1 3 | 3 1 | 69 | | 0.271454 | | 1 3 | 4 1 | 70 | | -0.195512 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.073401 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.071827 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.068962 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.054448 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.060950 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.062092 | | 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.058776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.192730 Printed all double excitations greater than 0.053435 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6351 % Double Excitation Contribution : 7.3649 % ||T1||/||T2|| : 3.5465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.858713 | | 3 1 | 2 4 | 47 | | -0.402268 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.062212 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.069478 | | 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.058431 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.064529 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.070759 | | 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.059224 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.067530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.192494 Printed all double excitations greater than 0.054277 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0341 % Double Excitation Contribution : 6.9659 % ||T1||/||T2|| : 3.6545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | -0.254165 | | 1 3 | 2 1 | 68 | | 0.831062 | | 1 3 | 3 1 | 69 | | -0.312856 | | 1 3 | 4 1 | 70 | | -0.199632 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 19 2 4 | 16 103 | 9604 | -0.057122 | | 3 1 1 1 | 10 19 3 4 | 40 103 | 9628 | 0.054799 | | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.066179 | | 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.063439 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.078420 | | 3 1 1 1 | 12 19 4 4 | 57 103 | 9645 | -0.057905 | | 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.056932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.192908 Printed all double excitations greater than 0.052786 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 67 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 68 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2598551753 7.0710190136 2 0.3094759797 8.4212697885 3 0.3405032090 9.2655636452 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.965916502149767 @@ 3 2 -106.916295697690202 @@ 3 3 -106.885268468418843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4786 % Double Excitation Contribution (+/-): 0.7897 % / 1.7317 % ||T1||/||T2|| : 6.2177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.855587 | | 1 3 | 2 1 | 68 | | 0.328706 | | 1 3 | 3 1 | 69 | | 0.271536 | | 1 3 | 4 1 | 70 | | -0.215022 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.033037 | | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.035793 | | 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.032820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.197462 Printed all double excitations greater than 0.031758 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1182 % Double Excitation Contribution (+/-): 1.0174 % / 1.8645 % ||T1||/||T2|| : 5.8052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.871020 | | 3 1 | 2 4 | 47 | | -0.422426 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.035156 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.035449 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.034136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.197097 Printed all double excitations greater than 0.033952 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4438 % Double Excitation Contribution (+/-): 0.8056 % / 1.7506 % ||T1||/||T2|| : 6.1741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | -0.284444 | | 1 3 | 2 1 | 68 | | 0.832080 | | 1 3 | 3 1 | 69 | | -0.318927 | | 1 3 | 4 1 | 70 | | -0.221645 | | 1 3 | 6 1 | 72 | | 0.203100 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.032989 | | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.036139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.197427 Printed all double excitations greater than 0.031976 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 16558 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 41 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3297534620 8.9730481480 2 0.3309904044 9.0067070642 3 0.4077788812 11.0962278096 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.896018215471983 @@ 4 2 -106.894781273024705 @@ 4 3 -106.817992796214341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9387 % Double Excitation Contribution : 7.0613 % ||T1||/||T2|| : 3.6279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.605371 | | 2 3 | 2 1 | 41 | | -0.289487 | | 3 2 | 1 1 | 25 | | 0.605385 | | 3 2 | 2 1 | 26 | | -0.289494 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.054270 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.054270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.192809 Printed all double excitations greater than 0.053146 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1583 % Double Excitation Contribution : 6.8417 % ||T1||/||T2|| : 3.6900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.607661 | | 2 3 | 2 1 | 41 | | -0.286838 | | 3 2 | 1 1 | 25 | | -0.607655 | | 3 2 | 2 1 | 26 | | 0.286834 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.054076 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.054077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.193037 Printed all double excitations greater than 0.052313 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8414 % Double Excitation Contribution : 7.1586 % ||T1||/||T2|| : 3.6013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.294984 | | 2 3 | 2 1 | 41 | | 0.593542 | | 3 2 | 1 1 | 25 | | 0.295007 | | 3 2 | 2 1 | 26 | | 0.593595 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 4 3 | 55 32 | 2969 | 0.012443 | | 3 2 1 1 | 2 10 3 4 | 32 55 | 5108 | 0.012443 | | 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.013588 | | 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | -0.013076 | | 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | -0.013075 | | 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | 0.013587 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.018692 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.023786 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.030657 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.022125 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.011749 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.014873 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.021859 | | 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | -0.019175 | | 4 1 1 1 | 3 12 1 3 | 3 68 | 12457 | -0.012657 | | 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | -0.012592 | | 4 1 1 1 | 2 12 4 3 | 20 68 | 12474 | -0.011742 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.036101 | | 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.024161 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.024427 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.045540 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.043544 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.041199 | | 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | -0.017669 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.025971 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.032977 | | 4 1 1 1 | 6 18 1 3 | 6 74 | 12784 | -0.012144 | | 4 1 1 1 | 2 18 2 3 | 8 74 | 12786 | 0.011891 | | 4 1 1 1 | 3 18 4 3 | 21 74 | 12799 | -0.011689 | | 4 1 1 1 | 5 18 4 3 | 23 74 | 12801 | 0.011937 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.023088 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.012888 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.011808 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.011101 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.011665 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.011661 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.011751 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.014876 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.021857 | | 4 1 1 1 | 6 23 3 4 | 18 107 | 14578 | -0.013290 | | 4 1 1 1 | 2 23 4 4 | 20 107 | 14580 | 0.014735 | | 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | 0.022827 | | 4 1 1 1 | 2 24 1 4 | 2 108 | 14616 | 0.011576 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | -0.024421 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | 0.045537 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.043544 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.041199 | | 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | -0.017667 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.025968 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | 0.032973 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.016661 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.020250 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.027299 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.018665 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.010850 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.012915 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.019447 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.023713 | | 3 1 2 1 | 5 12 1 3 | 29 68 | 12483 | -0.016070 | | 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | -0.019611 | | 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | 0.022830 | | 3 1 2 1 | 8 12 1 3 | 32 68 | 12486 | 0.011577 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.016661 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.020250 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.027294 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.018661 | | 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | -0.019173 | | 3 1 2 1 | 3 23 1 4 | 27 107 | 14587 | -0.012655 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | -0.027577 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | 0.050331 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.049640 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.045839 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | -0.019199 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.029560 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | 0.037700 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.023093 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.012888 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.011806 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.011101 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.011666 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.011664 | | 2 1 3 1 | 9 11 1 3 | 48 67 | 12448 | -0.013292 | | 2 1 3 1 | 11 11 1 3 | 50 67 | 12450 | 0.014736 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.027584 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.050334 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.049640 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.045840 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.019201 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.029564 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.037704 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.010852 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.012917 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.019445 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.018692 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.023786 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.030651 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.022121 | | 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | -0.012590 | | 2 1 3 1 | 5 23 1 4 | 44 107 | 14604 | -0.011742 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.036101 | | 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | -0.024160 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.023710 | | 2 1 3 1 | 14 23 1 4 | 53 107 | 14613 | -0.016068 | | 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | -0.019609 | | 3 2 2 2 | 6 1 1 1 | 30 113 | 14914 | -0.011688 | | 3 2 2 2 | 8 1 1 1 | 32 113 | 14916 | 0.011937 | | 2 2 3 2 | 6 1 1 1 | 45 113 | 14929 | -0.012144 | | 2 2 3 2 | 8 1 1 1 | 47 113 | 14931 | 0.011890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.192708 Printed all double excitations greater than 0.010702 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 33062 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 41 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3277405214 8.9182732479 2 0.3306693754 8.9979714192 3 0.4060555385 11.0493332676 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.898031156072733 @@ 4 2 -106.895102302079280 @@ 4 3 -106.819716138972282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5857 % Double Excitation Contribution (+/-): 0.7134 % / 1.7009 % ||T1||/||T2|| : 6.3577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.610147 | | 2 3 | 2 1 | 41 | | -0.308545 | | 3 2 | 1 1 | 25 | | 0.610246 | | 3 2 | 2 1 | 26 | | -0.308596 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006430 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006429 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.006799 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.006973 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.006972 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.006798 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.007012 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.007242 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007669 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | -0.007326 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.010017 | | 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | 0.006418 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.014553 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023890 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.026918 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.022578 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.010624 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.014993 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.020218 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.007152 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.007813 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.009320 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.007564 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.009517 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.007893 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.010100 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.006768 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.006688 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007634 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.007623 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | -0.006451 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | 0.007117 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.018274 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.019877 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.011892 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.012467 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.011441 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.011944 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.008561 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.009237 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.009636 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.010561 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.011138 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.011589 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010622 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.014991 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.020215 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.014478 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.009318 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.009514 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.010097 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.006687 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.007622 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.006452 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.007118 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.012869 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.014480 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.021128 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.021140 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.023831 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.017662 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.019756 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.009553 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009873 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.012409 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.013052 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.016872 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.017754 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.007011 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.012867 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021125 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.023827 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.019752 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.010212 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.010897 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.011026 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.007581 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.008838 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.018277 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.019880 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.011895 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.012469 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.011443 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.011946 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.008562 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.009238 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.009637 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.010563 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.011140 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.011591 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.010214 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.010900 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.011028 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.007582 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.008839 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | 0.007241 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007668 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | -0.007325 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.010016 | | 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | 0.006417 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009872 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.013050 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.017751 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.014550 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023887 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.026914 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.022574 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.007151 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.007811 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.021137 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.007562 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.009551 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.012407 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.006767 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.017659 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.007891 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.016869 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197571 Printed all double excitations greater than 0.006215 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4582 % Double Excitation Contribution (+/-): 0.7451 % / 1.7968 % ||T1||/||T2|| : 6.1921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.620712 | | 2 3 | 2 1 | 41 | | -0.294738 | | 3 2 | 1 1 | 25 | | -0.620543 | | 3 2 | 2 1 | 26 | | 0.294662 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006549 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006551 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.006930 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.006930 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.006932 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.006932 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.007153 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.007383 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007821 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | 0.007469 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.010215 | | 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | -0.006540 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.016896 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.025281 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.027757 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.023222 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.010854 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.015311 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.020639 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.006835 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.007483 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.009516 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.007600 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.009192 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.008065 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.009915 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.006766 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.007421 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.007177 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | -0.006602 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | 0.007286 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.018688 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.020328 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.012149 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.012729 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.011670 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.012186 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.008749 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.009441 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.009841 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.010785 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.011360 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.011821 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010857 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.015316 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.020645 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.015281 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.009518 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.009195 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.009918 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.007178 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.006600 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.007284 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.013456 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.015277 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.021851 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.022073 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.024448 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.018351 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.020163 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.009945 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.010039 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.012772 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.013213 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.017297 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.018040 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.007155 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.013460 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021856 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.024454 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.020169 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.007791 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.011194 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.010846 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.010915 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.007332 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.008488 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.018683 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.020323 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.012145 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.012725 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.011667 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.012182 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.008746 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.009438 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.009839 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.010782 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.011358 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.011818 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.007791 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.011191 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.010844 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.010912 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.007331 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.008486 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | 0.007385 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007823 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | -0.007470 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.010218 | | 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | 0.006542 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.010043 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.013217 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.018044 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.016900 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.025287 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.027764 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.023228 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.006837 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.007485 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.022078 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.007602 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.009948 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.012775 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.006767 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.018357 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008068 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.017301 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.197442 Printed all double excitations greater than 0.006377 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3986 % Double Excitation Contribution (+/-): 0.8044 % / 1.7970 % ||T1||/||T2|| : 6.1189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.319425 | | 2 3 | 2 1 | 41 | | 0.596061 | | 3 2 | 1 1 | 25 | | 0.319341 | | 3 2 | 2 1 | 26 | | 0.595907 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.006545 | | 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | 0.006804 | | 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | -0.006807 | | 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.006547 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.008911 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.015135 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.016542 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.012539 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.008014 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.011763 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (+) 12455 | -0.007016 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.009589 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.016580 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.018034 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.011314 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.012059 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.013829 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.019141 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.020245 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.021752 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.014496 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.019556 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.008901 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.008904 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.012594 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.013084 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.015757 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.016540 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.011507 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.012449 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.006721 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.006996 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.008017 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.011766 | | 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | 0.006649 | | 4 1 1 1 | 2 23 4 4 | 20 107 | (+) 14580 | 0.006991 | | 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | -0.007363 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.010961 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.011419 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.023218 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.013829 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.019145 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.021760 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.019563 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.008906 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.013087 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.016543 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.007822 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.023215 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.013247 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.013615 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.014727 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.011529 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.010686 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.006956 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.009502 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.010460 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.011284 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.011836 | | 3 1 2 1 | 5 12 1 3 | 29 68 | (+) 12483 | -0.007406 | | 3 1 2 1 | 5 12 1 3 | 29 68 | (-) 12483 | 0.008042 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.008921 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.009807 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.010959 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.011416 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.007826 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.013251 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.014730 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.010688 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (+) 14585 | -0.007018 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.009591 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.015416 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021559 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.024818 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.021894 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.009673 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.014887 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.018922 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.011505 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.012446 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.006719 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.006994 | | 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | 0.006648 | | 2 1 3 1 | 11 11 1 3 | 50 67 | (+) 12450 | 0.006990 | | 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | -0.007362 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.015417 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021554 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.024809 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.021885 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.009671 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.014884 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.018918 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.006958 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.010463 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.008916 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.015140 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.016546 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.012541 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.016586 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.018041 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.011317 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.012063 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.011286 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.011839 | | 2 1 3 1 | 14 23 1 4 | 53 107 | (+) 14613 | -0.007408 | | 2 1 3 1 | 14 23 1 4 | 53 107 | (-) 14613 | 0.008043 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.008923 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.009809 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.013618 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.020252 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.008903 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.012596 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.011532 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.014502 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.009505 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.015760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.197381 Printed all double excitations greater than 0.006452 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 20568 Total number of amplitudes in ccsd : 20710 Iter. 1: Coupled cluster RSTAR energy : -107.2257716774333716 Iter. 1: Coupled cluster CCSD energy : -107.2188456101005869 Iter. 2: Coupled cluster CCSD energy : -107.2219416716989144 Iter. 3: Coupled cluster CCSD energy : -107.2233923869706729 Iter. 4: Coupled cluster CCSD energy : -107.2232890638169494 Iter. 5: Coupled cluster CCSD energy : -107.2232613333304556 Iter. 6: Coupled cluster CCSD energy : -107.2232533586125811 Iter. 7: Coupled cluster CCSD energy : -107.2232474857711964 Iter. 8: Coupled cluster CCSD energy : -107.2232449746710188 Iter. 9: Coupled cluster CCSD energy : -107.2232452287321252 Iter. 10: Coupled cluster CCSD energy : -107.2232452441604096 Iter. 11: Coupled cluster CCSD energy : -107.2232452851556133 Iter. 12: Coupled cluster CCSD energy : -107.2232452915890093 CCSD energy converged to within 0.10D-07 is -107.223245291589 Final 2-norm of the CC vector function: 9.98540000D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9128539415 Total RSTAR energy: -107.2257716774 Total CCSD energy: -107.2232452916 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20710 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2785548381 7.5798627236 2 0.3567373641 9.7073174777 3 0.3615712821 9.8388550758 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.944690453469221 @@ 1 2 -106.866507927447117 @@ 1 3 -106.861674009514118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4593 % Double Excitation Contribution : 4.5407 % ||T1||/||T2|| : 4.5851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.830079 | | 1 1 | 2 4 | 86 | | 0.335960 | | 1 1 | 3 4 | 87 | | 0.291858 | | 1 1 | 4 4 | 88 | | -0.222450 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 3 | 92 57 | 4243 | 0.008525 | | 1 1 1 1 | 16 1 4 3 | 100 57 | 5007 | 0.017251 | | 1 1 1 1 | 18 1 4 3 | 102 57 | 5208 | -0.013092 | | 1 1 1 1 | 19 1 4 3 | 103 57 | 5310 | 0.008834 | | 1 1 1 1 | 1 4 4 3 | 85 60 | 3630 | 0.013818 | | 1 1 1 1 | 1 6 4 3 | 85 62 | 3632 | -0.017162 | | 1 1 1 1 | 1 8 4 3 | 85 64 | 3634 | 0.020109 | | 1 1 1 1 | 1 13 4 3 | 85 69 | 3639 | -0.022149 | | 1 1 1 1 | 2 13 4 3 | 86 69 | 3724 | -0.008910 | | 1 1 1 1 | 1 15 4 3 | 85 71 | 3641 | -0.016583 | | 1 1 1 1 | 1 16 4 3 | 85 72 | 3642 | 0.011000 | | 1 1 1 1 | 1 19 4 3 | 85 75 | 3645 | 0.014234 | | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.012770 | | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | -0.011541 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.041530 | | 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.030838 | | 1 1 1 1 | 10 1 4 4 | 94 85 | 4456 | 0.014004 | | 1 1 1 1 | 12 1 4 4 | 96 85 | 4645 | 0.036626 | | 1 1 1 1 | 13 1 4 4 | 97 85 | 4741 | -0.025457 | | 1 1 1 1 | 14 1 4 4 | 98 85 | 4838 | -0.026906 | | 1 1 1 1 | 15 1 4 4 | 99 85 | 4936 | 0.036500 | | 1 1 1 1 | 16 1 4 4 | 100 85 | 5035 | 0.019350 | | 1 1 1 1 | 20 1 4 4 | 104 85 | 5441 | 0.014182 | | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.018138 | | 1 1 1 1 | 8 2 4 4 | 92 86 | 4272 | -0.011700 | | 1 1 1 1 | 12 2 4 4 | 96 86 | 4646 | 0.014484 | | 1 1 1 1 | 13 2 4 4 | 97 86 | 4742 | -0.011055 | | 1 1 1 1 | 14 2 4 4 | 98 86 | 4839 | -0.010826 | | 1 1 1 1 | 15 2 4 4 | 99 86 | 4937 | 0.014431 | | 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | -0.012454 | | 1 1 1 1 | 8 3 4 4 | 92 87 | 4273 | -0.012353 | | 1 1 1 1 | 12 3 4 4 | 96 87 | 4647 | 0.014391 | | 1 1 1 1 | 14 3 4 4 | 98 87 | 4840 | -0.008980 | | 1 1 1 1 | 15 3 4 4 | 99 87 | 4938 | 0.014394 | | 1 1 1 1 | 6 4 4 4 | 90 88 | 4093 | 0.008954 | | 1 1 1 1 | 8 4 4 4 | 92 88 | 4274 | 0.008997 | | 1 1 1 1 | 12 4 4 4 | 96 88 | 4648 | -0.009345 | | 1 1 1 1 | 15 4 4 4 | 99 88 | 4939 | -0.009686 | | 2 1 2 1 | 8 1 1 3 | 120 57 | 7197 | 0.008537 | | 2 1 2 1 | 10 1 1 3 | 122 57 | 7438 | 0.018975 | | 2 1 2 1 | 1 1 1 4 | 113 85 | 6413 | -0.020859 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.036799 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.042371 | | 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.042070 | | 2 1 2 1 | 7 1 1 4 | 119 85 | 7106 | -0.023946 | | 2 1 2 1 | 8 1 1 4 | 120 85 | 7225 | 0.034091 | | 2 1 2 1 | 9 1 1 4 | 121 85 | 7345 | 0.040430 | | 2 1 2 1 | 11 1 1 4 | 123 85 | 7588 | 0.012757 | | 2 1 2 1 | 2 2 1 4 | 114 86 | 6527 | 0.014018 | | 2 1 2 1 | 3 2 1 4 | 115 86 | 6641 | -0.017271 | | 2 1 2 1 | 4 2 1 4 | 116 86 | 6756 | -0.016174 | | 2 1 2 1 | 7 2 1 4 | 119 86 | 7107 | -0.010064 | | 2 1 2 1 | 8 2 1 4 | 120 86 | 7226 | 0.013338 | | 2 1 2 1 | 9 2 1 4 | 121 86 | 7346 | 0.016616 | | 2 1 2 1 | 2 3 1 4 | 114 87 | 6528 | 0.013846 | | 2 1 2 1 | 3 3 1 4 | 115 87 | 6642 | -0.013466 | | 2 1 2 1 | 4 3 1 4 | 116 87 | 6757 | -0.017066 | | 2 1 2 1 | 8 3 1 4 | 120 87 | 7227 | 0.013919 | | 2 1 2 1 | 9 3 1 4 | 121 87 | 7347 | 0.012863 | | 2 1 2 1 | 2 4 1 4 | 114 88 | 6529 | -0.009455 | | 2 1 2 1 | 3 4 1 4 | 115 88 | 6643 | 0.010959 | | 2 1 2 1 | 4 4 1 4 | 116 88 | 6758 | 0.011396 | | 2 1 2 1 | 8 4 1 4 | 120 88 | 7228 | -0.009706 | | 2 1 2 1 | 9 4 1 4 | 121 88 | 7348 | -0.010343 | | 3 1 3 1 | 8 1 1 3 | 135 57 | 9102 | 0.008537 | | 3 1 3 1 | 10 1 1 3 | 137 57 | 9373 | 0.018975 | | 3 1 3 1 | 1 1 1 4 | 128 85 | 8213 | -0.020859 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.036799 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.042371 | | 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.042070 | | 3 1 3 1 | 7 1 1 4 | 134 85 | 8996 | -0.023946 | | 3 1 3 1 | 8 1 1 4 | 135 85 | 9130 | 0.034091 | | 3 1 3 1 | 9 1 1 4 | 136 85 | 9265 | 0.040430 | | 3 1 3 1 | 11 1 1 4 | 138 85 | 9538 | 0.012757 | | 3 1 3 1 | 2 2 1 4 | 129 86 | 8342 | 0.014018 | | 3 1 3 1 | 3 2 1 4 | 130 86 | 8471 | -0.017271 | | 3 1 3 1 | 4 2 1 4 | 131 86 | 8601 | -0.016174 | | 3 1 3 1 | 7 2 1 4 | 134 86 | 8997 | -0.010064 | | 3 1 3 1 | 8 2 1 4 | 135 86 | 9131 | 0.013338 | | 3 1 3 1 | 9 2 1 4 | 136 86 | 9266 | 0.016616 | | 3 1 3 1 | 2 3 1 4 | 129 87 | 8343 | 0.013846 | | 3 1 3 1 | 3 3 1 4 | 130 87 | 8472 | -0.013466 | | 3 1 3 1 | 4 3 1 4 | 131 87 | 8602 | -0.017066 | | 3 1 3 1 | 8 3 1 4 | 135 87 | 9132 | 0.013919 | | 3 1 3 1 | 9 3 1 4 | 136 87 | 9267 | 0.012863 | | 3 1 3 1 | 2 4 1 4 | 129 88 | 8344 | -0.009455 | | 3 1 3 1 | 3 4 1 4 | 130 88 | 8473 | 0.010959 | | 3 1 3 1 | 4 4 1 4 | 131 88 | 8603 | 0.011396 | | 3 1 3 1 | 8 4 1 4 | 135 88 | 9133 | -0.009706 | | 3 1 3 1 | 9 4 1 4 | 136 88 | 9268 | -0.010343 | | 1 2 2 1 | 1 10 1 3 | 61 40 | 12023 | 0.009778 | | 1 3 3 1 | 1 10 1 3 | 67 40 | 16869 | 0.009778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.195407 Printed all double excitations greater than 0.008524 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5218 % Double Excitation Contribution : 4.4782 % ||T1||/||T2|| : 4.6185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | -0.580862 | | 2 2 | 2 1 | 114 | | 0.338464 | | 3 3 | 1 1 | 128 | | 0.580862 | | 3 3 | 2 1 | 129 | | -0.338464 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.042453 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.042453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.195471 Printed all double excitations greater than 0.042323 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5732 % Double Excitation Contribution : 4.4268 % ||T1||/||T2|| : 4.6465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.269949 | | 1 1 | 2 4 | 86 | | -0.784113 | | 1 1 | 3 4 | 87 | | 0.352336 | | 1 1 | 4 4 | 88 | | 0.197787 | | 1 1 | 6 4 | 90 | | -0.219857 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.046999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.195523 Printed all double excitations greater than 0.042080 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41278 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2767142587 7.5297780085 2 0.3458090560 9.4099430860 3 0.3578771968 9.7383339031 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.946531032937202 @@ 1 2 -106.877436235591745 @@ 1 3 -106.865368094751318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3703 % Double Excitation Contribution (+/-): 0.4857 % / 1.1440 % ||T1||/||T2|| : 7.7693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.833968 | | 1 1 | 2 4 | 86 | | 0.351735 | | 1 1 | 3 4 | 87 | | 0.292844 | | 1 1 | 4 4 | 88 | | -0.236053 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 3 | 90 57 | (+) 4062 | 0.005828 | | 1 1 1 1 | 8 1 4 3 | 92 57 | (+) 4243 | -0.005797 | | 1 1 1 1 | 13 1 4 3 | 97 57 | (+) 4713 | 0.010233 | | 1 1 1 1 | 15 1 4 3 | 99 57 | (+) 4908 | 0.005934 | | 1 1 1 1 | 16 1 4 3 | 100 57 | (-) 5007 | 0.008671 | | 1 1 1 1 | 18 1 4 3 | 102 57 | (+) 5208 | -0.006139 | | 1 1 1 1 | 18 1 4 3 | 102 57 | (-) 5208 | -0.006634 | | 1 1 1 1 | 1 4 4 3 | 85 60 | (-) 3630 | -0.006467 | | 1 1 1 1 | 1 6 4 3 | 85 62 | (-) 3632 | 0.008409 | | 1 1 1 1 | 1 8 4 3 | 85 64 | (-) 3634 | -0.009953 | | 1 1 1 1 | 1 13 4 3 | 85 69 | (-) 3639 | 0.011096 | | 1 1 1 1 | 1 15 4 3 | 85 71 | (-) 3641 | 0.008302 | | 1 1 1 1 | 1 16 4 3 | 85 72 | (-) 3642 | -0.005497 | | 1 1 1 1 | 1 19 4 3 | 85 75 | (-) 3645 | -0.007139 | | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.005429 | | 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | -0.006010 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.020521 | | 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | -0.015189 | | 1 1 1 1 | 10 1 4 4 | 94 85 | (-) 4456 | 0.007141 | | 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | 0.018199 | | 1 1 1 1 | 13 1 4 4 | 97 85 | (-) 4741 | -0.012814 | | 1 1 1 1 | 14 1 4 4 | 98 85 | (-) 4838 | -0.013507 | | 1 1 1 1 | 15 1 4 4 | 99 85 | (-) 4936 | 0.018219 | | 1 1 1 1 | 16 1 4 4 | 100 85 | (-) 5035 | 0.009726 | | 1 1 1 1 | 20 1 4 4 | 104 85 | (-) 5441 | 0.007118 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.008062 | | 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | -0.006515 | | 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | 0.007346 | | 1 1 1 1 | 13 2 4 4 | 97 86 | (-) 4742 | -0.005742 | | 1 1 1 1 | 14 2 4 4 | 98 86 | (-) 4839 | -0.005709 | | 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | 0.007495 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.006694 | | 1 1 1 1 | 8 3 4 4 | 92 87 | (-) 4273 | -0.005550 | | 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.007022 | | 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | 0.007104 | | 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | 0.005829 | | 2 1 2 1 | 10 1 1 3 | 122 57 | (-) 7438 | 0.009528 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.008544 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.010631 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.015095 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.018738 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.017665 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.021358 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.017383 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.021301 | | 2 1 2 1 | 7 1 1 4 | 119 85 | (+) 7106 | -0.009146 | | 2 1 2 1 | 7 1 1 4 | 119 85 | (-) 7106 | -0.012058 | | 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | 0.014110 | | 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | 0.017160 | | 2 1 2 1 | 9 1 1 4 | 121 85 | (+) 7345 | 0.016632 | | 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.020347 | | 2 1 2 1 | 11 1 1 4 | 123 85 | (+) 7588 | 0.005604 | | 2 1 2 1 | 11 1 1 4 | 123 85 | (-) 7588 | 0.006418 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | 0.005372 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | 0.007705 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | -0.007134 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | -0.009164 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | -0.006474 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | -0.008667 | | 2 1 2 1 | 7 2 1 4 | 119 86 | (-) 7107 | -0.005313 | | 2 1 2 1 | 8 2 1 4 | 120 86 | (+) 7226 | 0.005573 | | 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | 0.007004 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | 0.007073 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | 0.008745 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | 0.005517 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | 0.007050 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | -0.005460 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | -0.006753 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | -0.007043 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | -0.008669 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | 0.005967 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | 0.007015 | | 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | 0.006471 | | 2 1 2 1 | 3 4 1 4 | 115 88 | (-) 6643 | 0.005968 | | 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | 0.006059 | | 2 1 2 1 | 8 4 1 4 | 120 88 | (-) 7228 | -0.005136 | | 2 1 2 1 | 9 4 1 4 | 121 88 | (-) 7348 | -0.005561 | | 3 1 3 1 | 10 1 1 3 | 137 57 | (-) 9373 | 0.009528 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.008544 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.010631 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.015095 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.018738 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.017665 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.021358 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.017383 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.021301 | | 3 1 3 1 | 7 1 1 4 | 134 85 | (+) 8996 | -0.009146 | | 3 1 3 1 | 7 1 1 4 | 134 85 | (-) 8996 | -0.012058 | | 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | 0.014110 | | 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | 0.017160 | | 3 1 3 1 | 9 1 1 4 | 136 85 | (+) 9265 | 0.016632 | | 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.020347 | | 3 1 3 1 | 11 1 1 4 | 138 85 | (+) 9538 | 0.005604 | | 3 1 3 1 | 11 1 1 4 | 138 85 | (-) 9538 | 0.006418 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | 0.005372 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | 0.007705 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | -0.007134 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | -0.009164 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | -0.006474 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | -0.008667 | | 3 1 3 1 | 7 2 1 4 | 134 86 | (-) 8997 | -0.005313 | | 3 1 3 1 | 8 2 1 4 | 135 86 | (+) 9131 | 0.005573 | | 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | 0.007004 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | 0.007073 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | 0.008745 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | 0.005517 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | 0.007050 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | -0.005460 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | -0.006753 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | -0.007043 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | -0.008669 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | 0.005967 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | 0.007015 | | 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | 0.006471 | | 3 1 3 1 | 3 4 1 4 | 130 88 | (-) 8473 | 0.005968 | | 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | 0.006059 | | 3 1 3 1 | 8 4 1 4 | 135 88 | (-) 9133 | -0.005136 | | 3 1 3 1 | 9 4 1 4 | 136 88 | (-) 9268 | -0.005561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198364 Printed all double excitations greater than 0.005106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7018 % Double Excitation Contribution (+/-): 0.4736 % / 0.8246 % ||T1||/||T2|| : 8.7196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | 0.545154 | | 2 2 | 2 1 | 114 | | -0.370993 | | 3 3 | 1 1 | 128 | | 0.545154 | | 3 3 | 2 1 | 129 | | -0.370993 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.005116 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (+) 6392 | 0.004808 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.005731 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | -0.004681 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.007676 | | 2 1 2 1 | 2 13 1 3 | 114 69 | (-) 6510 | -0.004894 | | 2 1 2 1 | 1 15 1 3 | 113 71 | (-) 6399 | 0.004906 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.009974 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.010592 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | 0.006545 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.005814 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.006936 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.007509 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.004906 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.005263 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.007052 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.007933 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (+) 6537 | -0.005237 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | 0.005625 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | -0.005339 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | 0.006563 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.006076 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.007261 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.007119 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.008064 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | -0.005191 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.005736 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | 0.005116 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (+) 8192 | 0.004808 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | -0.005731 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | -0.004681 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.007676 | | 3 1 3 1 | 2 13 1 3 | 129 69 | (-) 8325 | -0.004894 | | 3 1 3 1 | 1 15 1 3 | 128 71 | (-) 8199 | 0.004906 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.009974 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.010592 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | 0.006545 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | -0.005814 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.006936 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.007509 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.004906 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.005263 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.007052 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.007933 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (+) 8352 | -0.005237 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.005625 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | -0.005339 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | 0.006563 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.006076 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.007261 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.007119 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.008064 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | -0.005191 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | 0.005736 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.009027 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.015552 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.014633 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.008817 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.012831 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.017142 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.007718 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.008271 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.005513 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | -0.008905 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.010719 | | 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | 0.004743 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.012141 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.014320 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.007204 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.013723 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.012374 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.012202 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.011382 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.006104 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.006947 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | 0.008340 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | 0.009672 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.011008 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.013073 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.014320 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.007204 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.014411 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.010144 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.006072 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.010613 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.006487 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | -0.006508 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | -0.006802 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.006835 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.007995 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.013723 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.012374 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.010144 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.006072 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.006800 | | 3 2 3 2 | 4 3 1 1 | 131 115 | (+) 8630 | -0.004603 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.012202 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.011382 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.010613 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.006487 | | 3 2 3 2 | 3 4 1 1 | 130 116 | (+) 8501 | -0.004603 | | 3 2 3 2 | 4 4 1 1 | 131 116 | (+) 8631 | -0.006343 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.006104 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.006947 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | 0.008340 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | -0.009672 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | -0.006508 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | 0.006802 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.011008 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.013073 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.006835 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.007995 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.009027 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.015552 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.014633 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.008817 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | 0.012831 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.017142 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.007718 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.008271 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.005513 | | 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | -0.008905 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.010719 | | 3 3 3 3 | 9 3 1 1 | 136 130 | (-) 9310 | 0.004743 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006196 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.006759 | | 1 2 2 1 | 17 2 1 3 | 77 32 | (-) 13111 | 0.004660 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.006759 | | 4 2 3 1 | 4 2 1 3 | 92 32 | (-) 14371 | 0.004660 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006196 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.006759 | | 4 3 2 1 | 4 2 1 3 | 64 32 | (-) 16666 | 0.004660 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.006759 | | 1 3 3 1 | 17 2 1 3 | 83 32 | (-) 18053 | -0.004660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9378 Printed all single excitations greater than 0.198698 Printed all double excitations greater than 0.004557 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4370 % Double Excitation Contribution (+/-): 0.4688 % / 1.0941 % ||T1||/||T2|| : 7.9361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.290004 | | 1 1 | 2 4 | 86 | | -0.787414 | | 1 1 | 3 4 | 87 | | 0.374048 | | 1 1 | 4 4 | 88 | | 0.210072 | | 1 1 | 6 4 | 90 | | -0.257968 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 4 3 | 92 58 | (+) 4244 | 0.005350 | | 1 1 1 1 | 13 2 4 3 | 97 58 | (+) 4714 | -0.009606 | | 1 1 1 1 | 15 2 4 3 | 99 58 | (+) 4909 | -0.005004 | | 1 1 1 1 | 16 2 4 3 | 100 58 | (-) 5008 | -0.008506 | | 1 1 1 1 | 18 2 4 3 | 102 58 | (+) 5209 | 0.005847 | | 1 1 1 1 | 18 2 4 3 | 102 58 | (-) 5209 | 0.006108 | | 1 1 1 1 | 2 4 4 3 | 86 60 | (-) 3715 | 0.005944 | | 1 1 1 1 | 2 6 4 3 | 86 62 | (-) 3717 | -0.007977 | | 1 1 1 1 | 2 8 4 3 | 86 64 | (-) 3719 | 0.008912 | | 1 1 1 1 | 2 13 4 3 | 86 69 | (-) 3724 | -0.010595 | | 1 1 1 1 | 3 13 4 3 | 87 69 | (-) 3810 | 0.005174 | | 1 1 1 1 | 2 15 4 3 | 86 71 | (-) 3726 | -0.006789 | | 1 1 1 1 | 2 16 4 3 | 86 72 | (-) 3727 | 0.005989 | | 1 1 1 1 | 2 19 4 3 | 86 75 | (-) 3730 | 0.006603 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.007577 | | 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | -0.005388 | | 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | 0.006550 | | 1 1 1 1 | 15 1 4 4 | 99 85 | (-) 4936 | 0.006466 | | 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.006257 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.019294 | | 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | 0.013580 | | 1 1 1 1 | 10 2 4 4 | 94 86 | (-) 4457 | -0.007806 | | 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | -0.015943 | | 1 1 1 1 | 13 2 4 4 | 97 86 | (-) 4742 | 0.015223 | | 1 1 1 1 | 14 2 4 4 | 98 86 | (-) 4839 | 0.013559 | | 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | -0.015955 | | 1 1 1 1 | 16 2 4 4 | 100 86 | (-) 5036 | -0.007800 | | 1 1 1 1 | 20 2 4 4 | 104 86 | (-) 5442 | -0.006710 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.008690 | | 1 1 1 1 | 8 3 4 4 | 92 87 | (-) 4273 | -0.006612 | | 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.007916 | | 1 1 1 1 | 13 3 4 4 | 97 87 | (-) 4743 | -0.006384 | | 1 1 1 1 | 14 3 4 4 | 98 87 | (-) 4840 | -0.006357 | | 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | 0.007928 | | 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | -0.006118 | | 1 1 1 1 | 13 6 4 4 | 97 90 | (-) 4746 | 0.005761 | | 2 1 2 1 | 10 2 1 3 | 122 58 | (-) 7439 | -0.009035 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.006074 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.006614 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.007113 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.007256 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.006726 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.007531 | | 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | 0.005236 | | 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | 0.005981 | | 2 1 2 1 | 9 1 1 4 | 121 85 | (+) 7345 | 0.005912 | | 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.007005 | | 2 1 2 1 | 1 2 1 4 | 113 86 | (+) 6414 | 0.007607 | | 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | 0.010156 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | -0.013379 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | -0.016341 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | 0.017189 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | 0.021433 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | 0.014059 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | 0.017384 | | 2 1 2 1 | 7 2 1 4 | 119 86 | (+) 7107 | 0.009532 | | 2 1 2 1 | 7 2 1 4 | 119 86 | (-) 7107 | 0.012360 | | 2 1 2 1 | 8 2 1 4 | 120 86 | (+) 7226 | -0.010902 | | 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | -0.014018 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | -0.017245 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | -0.020588 | | 2 1 2 1 | 11 2 1 4 | 123 86 | (+) 7589 | -0.005334 | | 2 1 2 1 | 11 2 1 4 | 123 86 | (-) 7589 | -0.006036 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | 0.006819 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | 0.007945 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | -0.008565 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | -0.009759 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | -0.007506 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | -0.008810 | | 2 1 2 1 | 7 3 1 4 | 119 87 | (-) 7108 | -0.005398 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | 0.005862 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | 0.007055 | | 2 1 2 1 | 9 3 1 4 | 121 87 | (+) 7347 | 0.007972 | | 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | 0.009426 | | 2 1 2 1 | 3 4 1 4 | 115 88 | (-) 6643 | -0.005423 | | 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | -0.005100 | | 2 1 2 1 | 9 4 1 4 | 121 88 | (-) 7348 | 0.005077 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.005074 | | 2 1 2 1 | 3 6 1 4 | 115 90 | (-) 6645 | 0.007176 | | 2 1 2 1 | 9 6 1 4 | 121 90 | (+) 7350 | -0.005869 | | 2 1 2 1 | 9 6 1 4 | 121 90 | (-) 7350 | -0.007154 | | 3 1 3 1 | 10 2 1 3 | 137 58 | (-) 9374 | -0.009035 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.006074 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.006614 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.007113 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.007256 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.006726 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.007531 | | 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | 0.005236 | | 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | 0.005981 | | 3 1 3 1 | 9 1 1 4 | 136 85 | (+) 9265 | 0.005912 | | 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.007005 | | 3 1 3 1 | 1 2 1 4 | 128 86 | (+) 8214 | 0.007607 | | 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | 0.010156 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | -0.013379 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | -0.016341 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | 0.017189 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | 0.021433 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | 0.014059 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | 0.017384 | | 3 1 3 1 | 7 2 1 4 | 134 86 | (+) 8997 | 0.009532 | | 3 1 3 1 | 7 2 1 4 | 134 86 | (-) 8997 | 0.012360 | | 3 1 3 1 | 8 2 1 4 | 135 86 | (+) 9131 | -0.010902 | | 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | -0.014018 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | -0.017245 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | -0.020588 | | 3 1 3 1 | 11 2 1 4 | 138 86 | (+) 9539 | -0.005334 | | 3 1 3 1 | 11 2 1 4 | 138 86 | (-) 9539 | -0.006036 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | 0.006819 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | 0.007945 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | -0.008565 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | -0.009759 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | -0.007506 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | -0.008810 | | 3 1 3 1 | 7 3 1 4 | 134 87 | (-) 8998 | -0.005398 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | 0.005862 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | 0.007055 | | 3 1 3 1 | 9 3 1 4 | 136 87 | (+) 9267 | 0.007972 | | 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | 0.009426 | | 3 1 3 1 | 3 4 1 4 | 130 88 | (-) 8473 | -0.005423 | | 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | -0.005100 | | 3 1 3 1 | 9 4 1 4 | 136 88 | (-) 9268 | 0.005077 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | -0.005074 | | 3 1 3 1 | 3 6 1 4 | 130 90 | (-) 8475 | 0.007176 | | 3 1 3 1 | 9 6 1 4 | 136 90 | (+) 9270 | -0.005869 | | 3 1 3 1 | 9 6 1 4 | 136 90 | (-) 9270 | -0.007154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198431 Printed all double excitations greater than 0.005001 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2897892821 7.8855674955 2 0.3476776595 9.4607903748 3 0.3722468731 10.1293526859 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.933456009477979 @@ 2 2 -106.875567632056473 @@ 2 3 -106.850998418450729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3230 % Double Excitation Contribution : 4.6770 % ||T1||/||T2|| : 4.5145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.834809 | | 1 2 | 2 1 | 62 | | 0.336547 | | 1 2 | 3 1 | 63 | | 0.280606 | | 1 2 | 4 1 | 64 | | -0.223488 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.047996 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.054027 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.054097 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.052357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.195267 Printed all double excitations greater than 0.043253 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5367 % Double Excitation Contribution : 4.4633 % ||T1||/||T2|| : 4.6266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.817117 | | 2 1 | 2 4 | 47 | | -0.483154 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.044177 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.042850 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.042328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.195486 Printed all double excitations greater than 0.042253 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5256 % Double Excitation Contribution : 4.4744 % ||T1||/||T2|| : 4.6205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | -0.275437 | | 1 2 | 2 1 | 62 | | 0.805642 | | 1 2 | 3 1 | 63 | | -0.360778 | | 1 2 | 4 1 | 64 | | -0.209850 | | 1 2 | 6 1 | 66 | | 0.217124 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.055384 | | 2 1 1 1 | 6 10 3 4 | 36 94 | 8778 | -0.046001 | | 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.053295 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.042915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.195474 Printed all double excitations greater than 0.042306 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2865009173 7.7960865372 2 0.3453771084 9.3981891940 3 0.3690052019 10.0411423239 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.936744374286164 @@ 2 2 -106.877868183187601 @@ 2 3 -106.854240089706906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4910 % Double Excitation Contribution (+/-): 0.3736 % / 1.1354 % ||T1||/||T2|| : 8.0788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.832494 | | 1 2 | 2 1 | 62 | | 0.360927 | | 1 2 | 3 1 | 63 | | 0.277123 | | 1 2 | 4 1 | 64 | | -0.250766 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.026212 | | 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.025692 | | 1 1 2 1 | 27 8 1 4 | 87 92 | (-) 8641 | -0.025839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198485 Printed all double excitations greater than 0.024569 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4583 % Double Excitation Contribution (+/-): 0.4430 % / 1.0987 % ||T1||/||T2|| : 7.9915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.815259 | | 2 1 | 2 4 | 47 | | -0.502991 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 19 3 2 | 36 47 | (-) 4360 | -0.008638 | | 2 1 1 1 | 8 19 3 2 | 38 47 | (-) 4362 | 0.006362 | | 2 1 1 1 | 13 19 4 2 | 58 47 | (-) 4382 | -0.009370 | | 2 1 1 1 | 12 21 1 2 | 12 49 | (-) 4524 | 0.005753 | | 2 1 1 1 | 12 21 2 2 | 27 49 | (-) 4539 | 0.005755 | | 2 1 1 1 | 13 13 4 3 | 58 69 | (-) 6450 | -0.006516 | | 2 1 1 1 | 15 13 4 3 | 60 69 | (+) 6452 | -0.005783 | | 2 1 1 1 | 15 13 4 3 | 60 69 | (-) 6452 | 0.008502 | | 2 1 1 1 | 1 14 1 3 | 1 70 | (-) 6487 | 0.013993 | | 2 1 1 1 | 2 14 1 3 | 2 70 | (-) 6488 | 0.013404 | | 2 1 1 1 | 3 14 1 3 | 3 70 | (-) 6489 | -0.017030 | | 2 1 1 1 | 4 14 1 3 | 4 70 | (-) 6490 | -0.008703 | | 2 1 1 1 | 8 14 1 3 | 8 70 | (-) 6494 | -0.006831 | | 2 1 1 1 | 2 14 2 3 | 17 70 | (-) 6503 | 0.009216 | | 2 1 1 1 | 3 14 2 3 | 18 70 | (+) 6504 | 0.009887 | | 2 1 1 1 | 3 14 2 3 | 18 70 | (-) 6504 | -0.017108 | | 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | -0.016826 | | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.021442 | | 2 1 1 1 | 5 14 2 3 | 20 70 | (+) 6506 | -0.015005 | | 2 1 1 1 | 5 14 2 3 | 20 70 | (-) 6506 | 0.019389 | | 2 1 1 1 | 8 14 2 3 | 23 70 | (+) 6509 | -0.009841 | | 2 1 1 1 | 8 14 2 3 | 23 70 | (-) 6509 | 0.012410 | | 2 1 1 1 | 9 14 2 3 | 24 70 | (+) 6510 | 0.012763 | | 2 1 1 1 | 9 14 2 3 | 24 70 | (-) 6510 | -0.015646 | | 2 1 1 1 | 10 14 2 3 | 25 70 | (+) 6511 | 0.016981 | | 2 1 1 1 | 10 14 2 3 | 25 70 | (-) 6511 | -0.020238 | | 2 1 1 1 | 12 14 2 3 | 27 70 | (+) 6513 | 0.005495 | | 2 1 1 1 | 12 14 2 3 | 27 70 | (-) 6513 | -0.006115 | | 2 1 1 1 | 2 14 3 3 | 32 70 | (+) 6518 | -0.008893 | | 2 1 1 1 | 2 14 3 3 | 32 70 | (-) 6518 | 0.010287 | | 2 1 1 1 | 3 14 3 3 | 33 70 | (+) 6519 | 0.015105 | | 2 1 1 1 | 3 14 3 3 | 33 70 | (-) 6519 | -0.017577 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.018236 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.021426 | | 2 1 1 1 | 5 14 3 3 | 35 70 | (+) 6521 | -0.016266 | | 2 1 1 1 | 5 14 3 3 | 35 70 | (-) 6521 | 0.019374 | | 2 1 1 1 | 8 14 3 3 | 38 70 | (+) 6524 | -0.009609 | | 2 1 1 1 | 8 14 3 3 | 38 70 | (-) 6524 | 0.012233 | | 2 1 1 1 | 9 14 3 3 | 39 70 | (+) 6525 | 0.012694 | | 2 1 1 1 | 9 14 3 3 | 39 70 | (-) 6525 | -0.015564 | | 2 1 1 1 | 10 14 3 3 | 40 70 | (+) 6526 | 0.016851 | | 2 1 1 1 | 10 14 3 3 | 40 70 | (-) 6526 | -0.020183 | | 2 1 1 1 | 12 14 3 3 | 42 70 | (+) 6528 | 0.005391 | | 2 1 1 1 | 12 14 3 3 | 42 70 | (-) 6528 | -0.006115 | | 2 1 1 1 | 1 15 2 3 | 16 71 | (-) 6596 | 0.006002 | | 2 1 1 1 | 6 15 2 3 | 21 71 | (+) 6601 | 0.005918 | | 2 1 1 1 | 6 15 2 3 | 21 71 | (-) 6601 | -0.006258 | | 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.011987 | | 2 1 1 1 | 14 15 3 3 | 44 71 | (-) 6624 | -0.009089 | | 2 1 1 1 | 3 15 4 3 | 48 71 | (-) 6628 | 0.010882 | | 2 1 1 1 | 4 15 4 3 | 49 71 | (-) 6629 | -0.007062 | | 2 1 1 1 | 5 15 4 3 | 50 71 | (-) 6630 | -0.007639 | | 2 1 1 1 | 6 15 4 3 | 51 71 | (-) 6631 | 0.010856 | | 2 1 1 1 | 7 15 4 3 | 52 71 | (-) 6632 | 0.005783 | | 1 1 2 1 | 13 19 1 2 | 73 47 | (-) 4397 | -0.009369 | | 1 1 2 1 | 24 20 1 2 | 84 48 | (-) 4502 | 0.005215 | | 1 1 2 1 | 2 13 1 3 | 62 69 | (+) 6454 | 0.005790 | | 1 1 2 1 | 2 13 1 3 | 62 69 | (-) 6454 | -0.009489 | | 1 1 2 1 | 7 13 1 3 | 67 69 | (+) 6459 | -0.009831 | | 1 1 2 1 | 7 13 1 3 | 67 69 | (-) 6459 | 0.010747 | | 1 1 2 1 | 9 13 1 3 | 69 69 | (+) 6461 | -0.005513 | | 1 1 2 1 | 9 13 1 3 | 69 69 | (-) 6461 | 0.007455 | | 1 1 2 1 | 10 13 1 3 | 70 69 | (-) 6462 | -0.005887 | | 1 1 2 1 | 12 13 1 3 | 72 69 | (+) 6464 | 0.006002 | | 1 1 2 1 | 13 13 1 3 | 73 69 | (-) 6465 | -0.006826 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | 0.006150 | | 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | 0.005427 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.021090 | | 1 1 2 1 | 6 15 1 3 | 66 71 | (-) 6646 | 0.010305 | | 1 1 2 1 | 7 15 1 3 | 67 71 | (+) 6647 | 0.007840 | | 1 1 2 1 | 7 15 1 3 | 67 71 | (-) 6647 | -0.012115 | | 1 1 2 1 | 8 15 1 3 | 68 71 | (+) 6648 | 0.008226 | | 1 1 2 1 | 8 15 1 3 | 68 71 | (-) 6648 | -0.012992 | | 1 1 2 1 | 11 15 1 3 | 71 71 | (+) 6651 | 0.005671 | | 1 1 2 1 | 11 15 1 3 | 71 71 | (-) 6651 | -0.007064 | | 1 1 2 1 | 12 15 1 3 | 72 71 | (+) 6652 | -0.008620 | | 1 1 2 1 | 12 15 1 3 | 72 71 | (-) 6652 | 0.010457 | | 1 1 2 1 | 13 15 1 3 | 73 71 | (+) 6653 | -0.009460 | | 1 1 2 1 | 13 15 1 3 | 73 71 | (-) 6653 | 0.011319 | | 1 1 2 1 | 20 15 1 3 | 80 71 | (+) 6660 | 0.005278 | | 1 1 2 1 | 20 15 1 3 | 80 71 | (-) 6660 | -0.006282 | | 1 1 2 1 | 21 15 1 3 | 81 71 | (+) 6661 | -0.009483 | | 1 1 2 1 | 21 15 1 3 | 81 71 | (-) 6661 | 0.011205 | | 1 1 2 1 | 22 15 1 3 | 82 71 | (+) 6662 | 0.010255 | | 1 1 2 1 | 22 15 1 3 | 82 71 | (-) 6662 | -0.012377 | | 1 1 2 1 | 23 15 1 3 | 83 71 | (+) 6663 | 0.010880 | | 1 1 2 1 | 23 15 1 3 | 83 71 | (-) 6663 | -0.012884 | | 1 1 2 1 | 26 15 1 3 | 86 71 | (+) 6666 | 0.005261 | | 1 1 2 1 | 26 15 1 3 | 86 71 | (-) 6666 | -0.006905 | | 1 1 2 1 | 27 15 1 3 | 87 71 | (+) 6667 | -0.008594 | | 1 1 2 1 | 27 15 1 3 | 87 71 | (-) 6667 | 0.010291 | | 1 1 2 1 | 28 15 1 3 | 88 71 | (+) 6668 | -0.009295 | | 1 1 2 1 | 28 15 1 3 | 88 71 | (-) 6668 | 0.011345 | | 4 1 3 1 | 2 13 1 3 | 90 69 | (-) 6482 | 0.014424 | | 4 1 3 1 | 4 13 1 3 | 92 69 | (-) 6484 | -0.007560 | | 4 1 3 1 | 6 13 1 3 | 94 69 | (-) 6486 | -0.017183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.198452 Printed all double excitations greater than 0.004967 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5264 % Double Excitation Contribution (+/-): 0.3657 % / 1.1079 % ||T1||/||T2|| : 8.1770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | -0.317269 | | 1 2 | 2 1 | 62 | | 0.788685 | | 1 2 | 3 1 | 63 | | -0.367345 | | 1 2 | 4 1 | 64 | | -0.232256 | | 1 2 | 6 1 | 66 | | 0.243242 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.025196 | | 2 1 1 1 | 11 10 3 4 | 41 94 | (-) 8783 | -0.025825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198521 Printed all double excitations greater than 0.024278 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2897892821 7.8855674955 2 0.3476776595 9.4607903748 3 0.3722468731 10.1293526859 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.933456009477979 @@ 3 2 -106.875567632056473 @@ 3 3 -106.850998418450715 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3230 % Double Excitation Contribution : 4.6770 % ||T1||/||T2|| : 4.5145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.834809 | | 1 3 | 2 1 | 68 | | 0.336547 | | 1 3 | 3 1 | 69 | | 0.280606 | | 1 3 | 4 1 | 70 | | -0.223488 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.047996 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.054027 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.054097 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.052357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.195267 Printed all double excitations greater than 0.043253 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5367 % Double Excitation Contribution : 4.4633 % ||T1||/||T2|| : 4.6266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.817117 | | 3 1 | 2 4 | 47 | | -0.483154 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.042850 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.044177 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.042328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.195486 Printed all double excitations greater than 0.042253 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5256 % Double Excitation Contribution : 4.4744 % ||T1||/||T2|| : 4.6205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | -0.275437 | | 1 3 | 2 1 | 68 | | 0.805642 | | 1 3 | 3 1 | 69 | | -0.360778 | | 1 3 | 4 1 | 70 | | -0.209850 | | 1 3 | 6 1 | 72 | | 0.217124 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.042915 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.055384 | | 3 1 1 1 | 12 19 4 4 | 57 103 | 9645 | -0.046001 | | 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.053295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.195474 Printed all double excitations greater than 0.042306 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2865009173 7.7960865372 2 0.3453771084 9.3981891940 3 0.3690052019 10.0411423239 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.936744374286150 @@ 3 2 -106.877868183187616 @@ 3 3 -106.854240089706906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4910 % Double Excitation Contribution (+/-): 0.3736 % / 1.1354 % ||T1||/||T2|| : 8.0788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.832494 | | 1 3 | 2 1 | 68 | | 0.360927 | | 1 3 | 3 1 | 69 | | 0.277123 | | 1 3 | 4 1 | 70 | | -0.250766 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.026212 | | 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.025692 | | 3 1 1 1 | 14 18 1 4 | 14 102 | (-) 9508 | -0.025839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198485 Printed all double excitations greater than 0.024569 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4583 % Double Excitation Contribution (+/-): 0.4430 % / 1.0987 % ||T1||/||T2|| : 7.9915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.815259 | | 3 1 | 2 4 | 47 | | -0.502991 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 19 3 2 | 36 47 | (-) 4360 | -0.008638 | | 3 1 1 1 | 8 19 3 2 | 38 47 | (-) 4362 | 0.006362 | | 3 1 1 1 | 13 19 4 2 | 58 47 | (-) 4382 | -0.009369 | | 3 1 1 1 | 12 21 1 2 | 12 49 | (-) 4524 | 0.005755 | | 3 1 1 1 | 12 21 2 2 | 27 49 | (-) 4539 | 0.005753 | | 3 1 1 1 | 13 13 4 3 | 58 69 | (-) 6450 | -0.006516 | | 3 1 1 1 | 15 13 4 3 | 60 69 | (+) 6452 | -0.005783 | | 3 1 1 1 | 15 13 4 3 | 60 69 | (-) 6452 | 0.008502 | | 3 1 1 1 | 1 14 1 3 | 1 70 | (-) 6487 | 0.013993 | | 3 1 1 1 | 2 14 1 3 | 2 70 | (-) 6488 | 0.013404 | | 3 1 1 1 | 3 14 1 3 | 3 70 | (-) 6489 | -0.017030 | | 3 1 1 1 | 4 14 1 3 | 4 70 | (-) 6490 | -0.008703 | | 3 1 1 1 | 8 14 1 3 | 8 70 | (-) 6494 | -0.006831 | | 3 1 1 1 | 2 14 2 3 | 17 70 | (-) 6503 | 0.010287 | | 3 1 1 1 | 3 14 2 3 | 18 70 | (-) 6504 | -0.017577 | | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.021426 | | 3 1 1 1 | 5 14 2 3 | 20 70 | (-) 6506 | 0.019374 | | 3 1 1 1 | 8 14 2 3 | 23 70 | (-) 6509 | 0.012233 | | 3 1 1 1 | 9 14 2 3 | 24 70 | (-) 6510 | -0.015564 | | 3 1 1 1 | 10 14 2 3 | 25 70 | (-) 6511 | -0.020183 | | 3 1 1 1 | 12 14 2 3 | 27 70 | (-) 6513 | -0.006115 | | 3 1 1 1 | 2 14 3 3 | 32 70 | (-) 6518 | 0.009216 | | 3 1 1 1 | 3 14 3 3 | 33 70 | (+) 6519 | 0.009887 | | 3 1 1 1 | 3 14 3 3 | 33 70 | (-) 6519 | -0.017108 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.016826 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.021442 | | 3 1 1 1 | 5 14 3 3 | 35 70 | (+) 6521 | -0.015005 | | 3 1 1 1 | 5 14 3 3 | 35 70 | (-) 6521 | 0.019389 | | 3 1 1 1 | 8 14 3 3 | 38 70 | (+) 6524 | -0.009841 | | 3 1 1 1 | 8 14 3 3 | 38 70 | (-) 6524 | 0.012410 | | 3 1 1 1 | 9 14 3 3 | 39 70 | (+) 6525 | 0.012763 | | 3 1 1 1 | 9 14 3 3 | 39 70 | (-) 6525 | -0.015646 | | 3 1 1 1 | 10 14 3 3 | 40 70 | (+) 6526 | 0.016981 | | 3 1 1 1 | 10 14 3 3 | 40 70 | (-) 6526 | -0.020238 | | 3 1 1 1 | 12 14 3 3 | 42 70 | (+) 6528 | 0.005495 | | 3 1 1 1 | 12 14 3 3 | 42 70 | (-) 6528 | -0.006115 | | 3 1 1 1 | 1 15 2 3 | 16 71 | (-) 6596 | 0.006002 | | 3 1 1 1 | 6 15 2 3 | 21 71 | (+) 6601 | 0.005918 | | 3 1 1 1 | 6 15 2 3 | 21 71 | (-) 6601 | -0.006258 | | 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.011987 | | 3 1 1 1 | 14 15 3 3 | 44 71 | (-) 6624 | -0.009089 | | 3 1 1 1 | 3 15 4 3 | 48 71 | (-) 6628 | 0.010882 | | 3 1 1 1 | 4 15 4 3 | 49 71 | (-) 6629 | -0.007062 | | 3 1 1 1 | 5 15 4 3 | 50 71 | (-) 6630 | -0.007639 | | 3 1 1 1 | 6 15 4 3 | 51 71 | (-) 6631 | 0.010856 | | 3 1 1 1 | 7 15 4 3 | 52 71 | (-) 6632 | 0.005783 | | 4 1 2 1 | 2 13 1 3 | 62 69 | (+) 6454 | 0.005790 | | 4 1 2 1 | 2 13 1 3 | 62 69 | (-) 6454 | -0.009489 | | 4 1 2 1 | 5 15 1 3 | 65 71 | (-) 6645 | -0.006282 | | 4 1 2 1 | 6 15 1 3 | 66 71 | (-) 6646 | 0.011205 | | 1 1 3 1 | 7 19 1 2 | 73 47 | (-) 4397 | -0.009370 | | 1 1 3 1 | 18 20 1 2 | 84 48 | (-) 4502 | 0.005215 | | 1 1 3 1 | 1 13 1 3 | 67 69 | (+) 6459 | -0.009831 | | 1 1 3 1 | 1 13 1 3 | 67 69 | (-) 6459 | 0.010747 | | 1 1 3 1 | 3 13 1 3 | 69 69 | (+) 6461 | -0.005513 | | 1 1 3 1 | 3 13 1 3 | 69 69 | (-) 6461 | 0.007455 | | 1 1 3 1 | 4 13 1 3 | 70 69 | (-) 6462 | -0.005887 | | 1 1 3 1 | 6 13 1 3 | 72 69 | (+) 6464 | 0.006002 | | 1 1 3 1 | 7 13 1 3 | 73 69 | (-) 6465 | -0.006826 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | 0.006150 | | 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | 0.005427 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.021090 | | 1 1 3 1 | 24 13 1 3 | 90 69 | (-) 6482 | 0.014424 | | 1 1 3 1 | 26 13 1 3 | 92 69 | (-) 6484 | -0.007560 | | 1 1 3 1 | 28 13 1 3 | 94 69 | (-) 6486 | -0.017183 | | 1 1 3 1 | 1 15 1 3 | 67 71 | (-) 6647 | -0.012377 | | 1 1 3 1 | 2 15 1 3 | 68 71 | (-) 6648 | -0.012884 | | 1 1 3 1 | 5 15 1 3 | 71 71 | (-) 6651 | -0.006905 | | 1 1 3 1 | 6 15 1 3 | 72 71 | (-) 6652 | 0.010291 | | 1 1 3 1 | 7 15 1 3 | 73 71 | (-) 6653 | 0.011345 | | 1 1 3 1 | 15 15 1 3 | 81 71 | (-) 6661 | 0.010305 | | 1 1 3 1 | 16 15 1 3 | 82 71 | (+) 6662 | 0.007840 | | 1 1 3 1 | 16 15 1 3 | 82 71 | (-) 6662 | -0.012115 | | 1 1 3 1 | 17 15 1 3 | 83 71 | (+) 6663 | 0.008226 | | 1 1 3 1 | 17 15 1 3 | 83 71 | (-) 6663 | -0.012992 | | 1 1 3 1 | 20 15 1 3 | 86 71 | (+) 6666 | 0.005671 | | 1 1 3 1 | 20 15 1 3 | 86 71 | (-) 6666 | -0.007064 | | 1 1 3 1 | 21 15 1 3 | 87 71 | (+) 6667 | -0.008620 | | 1 1 3 1 | 21 15 1 3 | 87 71 | (-) 6667 | 0.010457 | | 1 1 3 1 | 22 15 1 3 | 88 71 | (+) 6668 | -0.009460 | | 1 1 3 1 | 22 15 1 3 | 88 71 | (-) 6668 | 0.011319 | | 4 2 1 1 | 2 15 4 3 | 20 45 | (+) 15744 | -0.005278 | | 4 2 1 1 | 3 15 4 3 | 21 45 | (+) 15745 | 0.009483 | | 4 2 1 1 | 4 15 4 3 | 22 45 | (+) 15746 | -0.010255 | | 4 2 1 1 | 5 15 4 3 | 23 45 | (+) 15747 | -0.010880 | | 3 2 2 1 | 10 13 1 3 | 34 43 | (+) 15650 | 0.008893 | | 3 2 2 1 | 11 13 1 3 | 35 43 | (+) 15651 | -0.015105 | | 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.018236 | | 3 2 2 1 | 13 13 1 3 | 37 43 | (+) 15653 | 0.016266 | | 3 2 2 1 | 2 15 1 3 | 26 45 | (+) 15750 | -0.005261 | | 3 2 2 1 | 3 15 1 3 | 27 45 | (+) 15751 | 0.008594 | | 3 2 2 1 | 4 15 1 3 | 28 45 | (+) 15752 | 0.009295 | | 2 2 3 1 | 1 13 1 3 | 40 43 | (+) 15656 | 0.009609 | | 2 2 3 1 | 2 13 1 3 | 41 43 | (+) 15657 | -0.012694 | | 2 2 3 1 | 3 13 1 3 | 42 43 | (+) 15658 | -0.016851 | | 2 2 3 1 | 5 13 1 3 | 44 43 | (+) 15660 | -0.005391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.198452 Printed all double excitations greater than 0.004967 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5264 % Double Excitation Contribution (+/-): 0.3657 % / 1.1079 % ||T1||/||T2|| : 8.1770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | -0.317269 | | 1 3 | 2 1 | 68 | | 0.788685 | | 1 3 | 3 1 | 69 | | -0.367345 | | 1 3 | 4 1 | 70 | | -0.232256 | | 1 3 | 6 1 | 72 | | 0.243242 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.025196 | | 4 1 2 1 | 2 19 1 4 | 62 103 | (-) 9650 | -0.025825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198521 Printed all double excitations greater than 0.024278 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 16558 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3567366770 9.7072987788 2 0.3581079745 9.7446136825 3 0.4384572195 11.9310278589 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.866508614621353 @@ 4 2 -106.865137317100704 @@ 4 3 -106.784788072110487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3525 % Double Excitation Contribution : 4.6475 % ||T1||/||T2|| : 4.5295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.580341 | | 2 3 | 2 1 | 41 | | -0.338167 | | 3 2 | 1 1 | 25 | | 0.580341 | | 3 2 | 2 1 | 26 | | -0.338167 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013240 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013240 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.014402 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014272 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014272 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.014402 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | 0.008823 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.011303 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.012576 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.016588 | | 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.010554 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.019619 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.032260 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.038251 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.035299 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.018989 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.027864 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.036762 | | 4 1 1 1 | 3 10 4 3 | 21 66 | 12367 | 0.009155 | | 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.009238 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.012102 | | 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | 0.009803 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.012365 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.018037 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.017774 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.018829 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.013933 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.014998 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.023792 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.016124 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.016987 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.014181 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.015523 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.017198 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.018989 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.027864 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.036762 | | 4 1 1 1 | 6 22 1 4 | 6 106 | 14512 | 0.009155 | | 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | -0.010499 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.012365 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.018037 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.017774 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.018829 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.013933 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.014998 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.016990 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.026895 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.031270 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.028262 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.015493 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.021444 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.028400 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.010402 | | 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | -0.010499 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.008823 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.011303 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.016990 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.026895 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.031270 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.028262 | | 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | 0.009238 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.013304 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.020494 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.021723 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.022175 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.010257 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.017254 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.019832 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.023792 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.016124 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.016987 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.014181 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.015523 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.017198 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.013304 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.020494 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.021723 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.022175 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.010257 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.017254 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.019832 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.012576 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.016588 | | 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.010554 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.015493 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.021444 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.028400 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.019619 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.032260 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.038251 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.035299 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.012102 | | 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | 0.009803 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.010402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.195297 Printed all double excitations greater than 0.008623 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5852 % Double Excitation Contribution : 4.4148 % ||T1||/||T2|| : 4.6531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.582309 | | 2 3 | 2 1 | 41 | | -0.336591 | | 3 2 | 1 1 | 25 | | -0.582308 | | 3 2 | 2 1 | 26 | | 0.336591 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.013292 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013292 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.014476 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.014476 | | 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.008530 | | 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | -0.008530 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014476 | | 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | 0.008530 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.014476 | | 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | -0.008530 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.008781 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.011321 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.012579 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.016635 | | 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | 0.010577 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.016783 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.030634 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.037692 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.034808 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.018945 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.027744 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.036722 | | 4 1 1 1 | 3 10 4 3 | 21 66 | 12367 | -0.009137 | | 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | -0.009184 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.012084 | | 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.009760 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.011891 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.017334 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.017407 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.018391 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.013923 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.015070 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.023899 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.016170 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.017050 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.014232 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.015584 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.017260 | | 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | 0.008408 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.018945 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.027744 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.036722 | | 4 1 1 1 | 6 22 1 4 | 6 106 | 14512 | 0.009137 | | 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | -0.010477 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.011891 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.017334 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.017407 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.018391 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.013923 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.015070 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.016783 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.026675 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.031184 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.028217 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.015536 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.021539 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.028562 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.010381 | | 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | 0.010477 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.008781 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.011321 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.016783 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.026675 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.031184 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.028217 | | 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | 0.009184 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.017334 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.020351 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.021090 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.010012 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.016846 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.019473 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.023899 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.016170 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.017050 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.014232 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.015584 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.017260 | | 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | -0.008408 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.017334 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.020351 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.021090 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.010012 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.016846 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.019473 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.012579 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.016635 | | 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.010577 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.015536 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.021539 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.028562 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.016783 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.030634 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.037692 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.034808 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.012084 | | 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | 0.009760 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.010381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.195535 Printed all double excitations greater than 0.008405 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9310 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 | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.360139 | | 2 3 | 2 1 | 41 | | 0.562700 | | 3 2 | 1 1 | 25 | | 0.360149 | | 3 2 | 2 1 | 26 | | 0.562716 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 4 3 | 55 32 | 2969 | 0.012826 | | 3 2 1 1 | 2 10 3 4 | 32 55 | 5108 | 0.012826 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.008800 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.008916 | | 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.014012 | | 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | -0.013821 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.008916 | | 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | -0.013821 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.008799 | | 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | 0.014011 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.010702 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.012120 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.017467 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.024262 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.020240 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.012400 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.016538 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.024115 | | 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | -0.015943 | | 4 1 1 1 | 3 12 1 3 | 3 68 | 12457 | -0.010627 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.021823 | | 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.016037 | | 4 1 1 1 | 1 13 1 3 | 1 69 | 12509 | 0.008741 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.012413 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.028916 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.028849 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.029645 | | 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | -0.014194 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.022092 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.026555 | | 4 1 1 1 | 6 18 1 3 | 6 74 | 12784 | -0.012850 | | 4 1 1 1 | 1 18 2 3 | 7 74 | 12785 | 0.009471 | | 4 1 1 1 | 2 18 2 3 | 8 74 | 12786 | 0.012804 | | 4 1 1 1 | 6 18 2 3 | 12 74 | 12790 | -0.009696 | | 4 1 1 1 | 1 18 3 3 | 13 74 | 12791 | -0.008560 | | 4 1 1 1 | 3 18 4 3 | 21 74 | 12799 | -0.012509 | | 4 1 1 1 | 5 18 4 3 | 23 74 | 12801 | 0.011878 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.016253 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.009700 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.010263 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.010666 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.010495 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.010443 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.012400 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.016538 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.024114 | | 4 1 1 1 | 6 23 3 4 | 18 107 | 14578 | -0.010752 | | 4 1 1 1 | 2 23 4 4 | 20 107 | 14580 | 0.012313 | | 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | 0.017299 | | 4 1 1 1 | 2 24 1 4 | 2 108 | 14616 | 0.008819 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | -0.012413 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | 0.028915 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.028848 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.029645 | | 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | -0.014194 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.022092 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | 0.026554 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.010386 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.013259 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.019809 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.015114 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.010092 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.012181 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.018868 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.016969 | | 3 1 2 1 | 5 12 1 3 | 29 68 | 12483 | -0.012117 | | 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | -0.014500 | | 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | 0.017300 | | 3 1 2 1 | 8 12 1 3 | 32 68 | 12486 | 0.008819 | | 3 1 2 1 | 3 18 1 3 | 27 74 | 12805 | -0.008604 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.010386 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.013259 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.019808 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.015113 | | 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | -0.015943 | | 3 1 2 1 | 3 23 1 4 | 27 107 | 14587 | -0.010627 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | -0.015800 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | 0.033438 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.035908 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.035838 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | -0.017696 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.027967 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | 0.034705 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.016254 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.009700 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.010263 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.010666 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.010495 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.010443 | | 2 1 3 1 | 9 11 1 3 | 48 67 | 12448 | -0.010752 | | 2 1 3 1 | 11 11 1 3 | 50 67 | 12450 | 0.012313 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.015800 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.033438 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.035909 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.035839 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.017696 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.027967 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.034706 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.010702 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.010091 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.012181 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.018868 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.012119 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.017467 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.024261 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.020240 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.021823 | | 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | -0.016037 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.016969 | | 2 1 3 1 | 14 23 1 4 | 53 107 | 14613 | -0.012117 | | 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | -0.014499 | | 2 1 3 1 | 1 24 1 4 | 40 108 | 14654 | 0.008741 | | 3 2 2 2 | 6 1 1 1 | 30 113 | 14914 | -0.012508 | | 3 2 2 2 | 8 1 1 1 | 32 113 | 14916 | 0.011878 | | 3 2 2 2 | 12 1 1 1 | 36 113 | 14920 | -0.008604 | | 2 2 3 2 | 6 1 1 1 | 45 113 | 14929 | -0.012849 | | 2 2 3 2 | 7 1 1 1 | 46 113 | 14930 | 0.009471 | | 2 2 3 2 | 8 1 1 1 | 47 113 | 14931 | 0.012804 | | 2 2 3 2 | 12 1 1 1 | 51 113 | 14935 | -0.009695 | | 2 2 3 2 | 13 1 1 1 | 52 113 | 14936 | -0.008560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.195390 Printed all double excitations greater than 0.008539 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 33062 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3528685237 9.6020409732 2 0.3575649174 9.7298363480 3 0.4362832165 11.8718702298 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.870376767917989 @@ 4 2 -106.865680374166956 @@ 4 3 -106.786962075044514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6019 % Double Excitation Contribution (+/-): 0.3176 % / 1.0805 % ||T1||/||T2|| : 8.3980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.574006 | | 2 3 | 2 1 | 41 | | -0.357962 | | 3 2 | 1 1 | 25 | | 0.574005 | | 3 2 | 2 1 | 26 | | -0.357963 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006538 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006538 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007013 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007126 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007126 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007013 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.005586 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.004915 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.006211 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | -0.004816 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.008201 | | 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | 0.005224 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.008175 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.014975 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.018500 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.017132 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.009352 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.013737 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.018170 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.004900 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.005458 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.006500 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.005247 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.007262 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.005359 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.008467 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.005752 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.009150 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.005811 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.007205 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.006422 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.007911 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.010041 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.011801 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.007020 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.008006 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.007360 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.008435 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.005615 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.007004 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.006310 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.007685 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.007359 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.008535 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.009352 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.013737 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.018171 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.004852 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.005613 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.006930 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.007262 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.008467 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.009150 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.007205 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.007911 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.006516 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.006930 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.012111 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.011631 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.014956 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.010438 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.013580 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.006399 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.007608 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.008513 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.010528 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.011519 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.014001 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.004888 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.005559 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.004852 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.005613 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.005586 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.006516 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.012111 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.014956 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.013580 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.004900 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.008963 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.010755 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.011046 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.005386 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.009028 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.010533 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.010041 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.011801 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.007020 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.008006 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.007360 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.008435 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.005615 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.007004 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.006310 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.007685 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.007359 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.008535 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.008963 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.010755 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.011046 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.005386 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.009028 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.010533 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | 0.004915 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.006211 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | -0.004816 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.008201 | | 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | 0.005224 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.007608 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.010528 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.014001 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.008175 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.014975 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.018500 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.017132 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.005458 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.006500 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.005247 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.004888 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.005559 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.011631 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.005359 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.006399 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.008513 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.005811 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.010438 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.005752 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011519 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.006422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.198597 Printed all double excitations greater than 0.004730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5228 % Double Excitation Contribution (+/-): 0.3320 % / 1.1452 % ||T1||/||T2|| : 8.1667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.589467 | | 2 3 | 2 1 | 41 | | -0.343434 | | 3 2 | 1 1 | 25 | | -0.589466 | | 3 2 | 2 1 | 26 | | 0.343434 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006739 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006739 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007239 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007239 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007239 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007239 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.005740 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.005050 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.006388 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | 0.004942 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.008420 | | 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | -0.005356 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.009854 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.016263 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.019356 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.017879 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.009652 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.014182 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.018723 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.005138 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.006169 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.005009 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.007259 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.005425 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.008219 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.005917 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.008970 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.005927 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.006862 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.006355 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.007442 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.010282 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.012101 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.007188 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.008195 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.007523 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.008634 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.005770 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.007201 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.006478 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.007885 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.007532 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.008739 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.009652 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.014182 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.018723 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.005351 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.007456 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.007259 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.008219 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.008970 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.006862 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.007442 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.006809 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.007456 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.012586 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.012320 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.015453 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.011033 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.013974 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.006787 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.007805 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.008939 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.010751 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.012023 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.014312 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.005306 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.005351 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.005740 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.006809 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.012586 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.015453 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.013974 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.006576 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.010140 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.010937 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.011110 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.005237 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.008812 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.010180 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.010282 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.012101 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.007188 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.008195 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.007523 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.008634 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.005770 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.007201 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.006478 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.007885 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.007532 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.008739 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.006576 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.010140 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.010937 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.011110 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.005237 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.008812 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.010180 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | 0.005050 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.006388 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | -0.004942 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.008420 | | 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | 0.005356 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.007805 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.010751 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.014312 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.009854 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.016263 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.019356 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.017880 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.005138 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.006170 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.005009 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.005306 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.012320 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.005425 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.006787 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.008939 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.005927 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.011033 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.005917 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.012023 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.006355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.198517 Printed all double excitations greater than 0.004862 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5181 % Double Excitation Contribution (+/-): 0.3612 % / 1.1207 % ||T1||/||T2|| : 8.1536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.389185 | | 2 3 | 2 1 | 41 | | 0.552642 | | 3 2 | 1 1 | 25 | | 0.389192 | | 3 2 | 2 1 | 26 | | 0.552654 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 4 3 | 55 32 | (-) 2969 | -0.006284 | | 3 2 1 1 | 2 10 3 4 | 32 55 | (-) 5108 | 0.006284 | | 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.006730 | | 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | 0.006886 | | 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | -0.006886 | | 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.006730 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.005768 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.005580 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.011022 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.013124 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.011546 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.006690 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.009047 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.012986 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.007832 | | 4 1 1 1 | 3 12 1 3 | 3 68 | (-) 12457 | 0.005213 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.009134 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.010782 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.006744 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.007905 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.008268 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.010791 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.011560 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.014053 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.008157 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.013327 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.005938 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.006933 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.008480 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.010624 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.010572 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.013006 | | 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | -0.004906 | | 4 1 1 1 | 2 18 2 3 | 8 74 | (-) 12786 | -0.005353 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.007515 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.008692 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.005245 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.005539 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.005687 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.005632 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.005641 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.006690 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.009047 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.012985 | | 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | 0.005289 | | 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | -0.006015 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.007324 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.008527 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013277 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.008268 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.010791 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.014053 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.013327 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.006933 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.010624 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.013006 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.013277 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.009132 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.009530 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.010736 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.008980 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.008926 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.005456 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.005488 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.006748 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.008470 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.010174 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.007293 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.008367 | | 3 1 2 1 | 5 12 1 3 | 29 68 | (-) 12483 | 0.005968 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.005781 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.007140 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.007324 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.008527 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.009132 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.010736 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.008926 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.007832 | | 3 1 2 1 | 3 23 1 4 | 27 107 | (-) 14587 | 0.005213 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.009441 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.013657 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.017541 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.016549 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.008678 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.013561 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.017034 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.007515 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.008693 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.005245 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.005539 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.005688 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.005633 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.005641 | | 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | 0.005290 | | 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | -0.006015 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.009441 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.013658 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.017542 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.016550 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.008678 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.013562 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.017035 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.005768 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.005455 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.006748 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.010174 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.005580 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.011022 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.013124 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.011546 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.009134 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.010782 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.006744 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.007905 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.007293 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.008367 | | 2 1 3 1 | 14 23 1 4 | 53 107 | (-) 14613 | 0.005968 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.005780 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.007140 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.009530 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.011560 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.005937 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.005488 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.008479 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.008980 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.008157 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.008470 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.010572 | | 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | -0.004906 | | 2 2 3 2 | 8 1 1 1 | 47 113 | (-) 14931 | -0.005353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.198513 Printed all double excitations greater than 0.004869 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 20568 Total number of amplitudes in ccsd : 20710 Iter. 1: Coupled cluster RSTAR energy : -107.2232452915890093 Iter. 1: Coupled cluster CC3 energy : -107.2319298781825836 Iter. 2: Coupled cluster CC3 energy : -107.2314366242555081 Iter. 3: Coupled cluster CC3 energy : -107.2315385512503809 Iter. 4: Coupled cluster CC3 energy : -107.2315910681491857 Iter. 5: Coupled cluster CC3 energy : -107.2315943930116617 Iter. 6: Coupled cluster CC3 energy : -107.2315901447214372 Iter. 7: Coupled cluster CC3 energy : -107.2315904741298169 Iter. 8: Coupled cluster CC3 energy : -107.2315907654986802 Iter. 9: Coupled cluster CC3 energy : -107.2315906975339317 Iter. 10: Coupled cluster CC3 energy : -107.2315907194928570 Iter. 11: Coupled cluster CC3 energy : -107.2315907224221831 CC3 energy converged to within 0.10D-07 is -107.231590722422 Final 2-norm of the CC vector function: 3.41623429D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9128539415 Total RSTAR energy: -107.2232452916 Total CC3 energy: -107.2315907224 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20710 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.361571 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2751522162 7.4872726716 2 0.3569937931 9.7142952650 3 0.3596917641 9.7877107891 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.956438506210702 @@ 1 2 -106.874596929307046 @@ 1 3 -106.871898958356709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5527 % Double Excitation Contribution : 8.4473 % ||T1||/||T2|| : 3.2921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.814067 | | 1 1 | 2 4 | 86 | | 0.322546 | | 1 1 | 3 4 | 87 | | 0.293018 | | 1 1 | 4 4 | 88 | | -0.214329 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.064978 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.067314 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.069492 | | 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.066243 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.067314 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.069492 | | 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.066243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.191366 Printed all double excitations greater than 0.058128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8481 % Double Excitation Contribution : 7.1519 % ||T1||/||T2|| : 3.6031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | -0.571165 | | 2 2 | 2 1 | 114 | | 0.335741 | | 3 3 | 1 1 | 128 | | 0.571165 | | 3 3 | 2 1 | 129 | | -0.335741 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.062753 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.057190 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.062753 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.057190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.192715 Printed all double excitations greater than 0.053486 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0675 % Double Excitation Contribution : 7.9325 % ||T1||/||T2|| : 3.4068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.253545 | | 1 1 | 2 4 | 86 | | -0.777409 | | 1 1 | 3 4 | 87 | | 0.346786 | | 1 1 | 4 4 | 88 | | 0.202681 | | 1 1 | 6 4 | 90 | | -0.213571 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.071083 | | 2 1 2 1 | 2 2 1 4 | 114 86 | 6527 | -0.056597 | | 2 1 2 1 | 3 2 1 4 | 115 86 | 6641 | 0.066978 | | 3 1 3 1 | 2 2 1 4 | 129 86 | 8342 | -0.056597 | | 3 1 3 1 | 3 2 1 4 | 130 86 | 8471 | 0.066978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.191904 Printed all double excitations greater than 0.056330 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= 0.359692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275156 7.487388 2 0.356997 9.714375 3 0.359695 9.787786 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.871896179722512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5586 % Double Excitation Contribution : 8.4414 % ||T1||/||T2|| : 3.2934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.814090 | | 1 1 | 2 4 | 86 | | 0.322573 | | 1 1 | 3 4 | 87 | | 0.293022 | | 1 1 | 4 4 | 88 | | -0.214331 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.064946 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.067273 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.069459 | | 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.066216 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.067273 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.069459 | | 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.066216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.191372 Printed all double excitations greater than 0.058108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8517 % Double Excitation Contribution : 7.1483 % ||T1||/||T2|| : 3.6041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | -0.571195 | | 2 2 | 2 1 | 114 | | 0.335716 | | 3 3 | 1 1 | 128 | | 0.571195 | | 3 3 | 2 1 | 129 | | -0.335716 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.062725 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.057178 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.062725 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.057178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.192719 Printed all double excitations greater than 0.053472 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0725 % Double Excitation Contribution : 7.9275 % ||T1||/||T2|| : 3.4080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.253581 | | 1 1 | 2 4 | 86 | | -0.777429 | | 1 1 | 3 4 | 87 | | 0.346788 | | 1 1 | 4 4 | 88 | | 0.202683 | | 1 1 | 6 4 | 90 | | -0.213571 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.071053 | | 2 1 2 1 | 2 2 1 4 | 114 86 | 6527 | -0.056565 | | 2 1 2 1 | 3 2 1 4 | 115 86 | 6641 | 0.066949 | | 3 1 3 1 | 2 2 1 4 | 129 86 | 8342 | -0.056565 | | 3 1 3 1 | 3 2 1 4 | 130 86 | 8471 | 0.066949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.191909 Printed all double excitations greater than 0.056312 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= 0.356997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275161 7.487517 2 0.356995 9.714342 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 -106.874595225337742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5673 % Double Excitation Contribution : 8.4327 % ||T1||/||T2|| : 3.2952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.814131 | | 1 1 | 2 4 | 86 | | 0.322583 | | 1 1 | 3 4 | 87 | | 0.293043 | | 1 1 | 4 4 | 88 | | -0.214336 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.064900 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.067207 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.069406 | | 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.066173 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.067207 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.069406 | | 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.066173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.191382 Printed all double excitations greater than 0.058078 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8564 % Double Excitation Contribution : 7.1436 % ||T1||/||T2|| : 3.6053 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | -0.571231 | | 2 2 | 2 1 | 114 | | 0.335690 | | 3 3 | 1 1 | 128 | | 0.571231 | | 3 3 | 2 1 | 129 | | -0.335690 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.062690 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.057153 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.062690 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.057153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.192724 Printed all double excitations greater than 0.053455 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.275161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275287 7.490937 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.275287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275287 7.490945 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 -106.956303532524444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8038 % Double Excitation Contribution : 8.1962 % ||T1||/||T2|| : 3.3468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.815037 | | 1 1 | 2 4 | 86 | | 0.323317 | | 1 1 | 3 4 | 87 | | 0.293156 | | 1 1 | 4 4 | 88 | | -0.214949 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.063618 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.065336 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.067902 | | 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.064952 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.065336 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.067902 | | 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.064952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.191629 Printed all double excitations greater than 0.057258 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41278 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.357877 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2737356206 7.4487251451 2 0.3476981484 9.4613479046 3 0.3566549501 9.7050748771 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.957855101785796 @@ 1 2 -106.883892574045277 @@ 1 3 -106.874935772337125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6441 % Double Excitation Contribution (+/-): 1.1588 % / 2.1971 % ||T1||/||T2|| : 5.3664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.829296 | | 1 1 | 2 4 | 86 | | 0.340397 | | 1 1 | 3 4 | 87 | | 0.297832 | | 1 1 | 4 4 | 88 | | -0.229305 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 3 | 90 57 | (+) 4062 | 0.007800 | | 1 1 1 1 | 13 1 4 3 | 97 57 | (+) 4713 | 0.011370 | | 1 1 1 1 | 16 1 4 3 | 100 57 | (-) 5007 | 0.009483 | | 1 1 1 1 | 1 4 4 3 | 85 60 | (-) 3630 | -0.008537 | | 1 1 1 1 | 1 6 4 3 | 85 62 | (-) 3632 | 0.010632 | | 1 1 1 1 | 1 8 4 3 | 85 64 | (-) 3634 | -0.011958 | | 1 1 1 1 | 1 13 4 3 | 85 69 | (-) 3639 | 0.011929 | | 1 1 1 1 | 1 15 4 3 | 85 71 | (-) 3641 | 0.008599 | | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.010267 | | 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | -0.010327 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.032627 | | 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | -0.021698 | | 1 1 1 1 | 10 1 4 4 | 94 85 | (-) 4456 | 0.009209 | | 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | 0.023090 | | 1 1 1 1 | 13 1 4 4 | 97 85 | (-) 4741 | -0.014640 | | 1 1 1 1 | 14 1 4 4 | 98 85 | (-) 4838 | -0.015253 | | 1 1 1 1 | 15 1 4 4 | 99 85 | (-) 4936 | 0.020066 | | 1 1 1 1 | 16 1 4 4 | 100 85 | (-) 5035 | 0.010019 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.012143 | | 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | -0.009006 | | 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | 0.008918 | | 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | 0.008023 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.010920 | | 1 1 1 1 | 8 3 4 4 | 92 87 | (-) 4273 | -0.007961 | | 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.009108 | | 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | 0.008041 | | 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | 0.008552 | | 2 1 2 1 | 10 1 1 3 | 122 57 | (-) 7438 | 0.010134 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.018866 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.021210 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.030567 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.034621 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.031291 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.035405 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.029605 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.033908 | | 2 1 2 1 | 7 1 1 4 | 119 85 | (+) 7106 | -0.011668 | | 2 1 2 1 | 7 1 1 4 | 119 85 | (-) 7106 | -0.014997 | | 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | 0.018524 | | 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | 0.021808 | | 2 1 2 1 | 9 1 1 4 | 121 85 | (+) 7345 | 0.018683 | | 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.022545 | | 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | -0.008326 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | 0.010555 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | 0.013449 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | -0.011964 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | -0.014197 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | -0.010552 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | -0.013071 | | 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | 0.008498 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | 0.007719 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | 0.009382 | | 2 1 2 1 | 1 3 1 4 | 113 87 | (-) 6415 | -0.007450 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | 0.011127 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | 0.012859 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | -0.009982 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | -0.011550 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | -0.011837 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | -0.013574 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | 0.007997 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | 0.009119 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.008467 | | 2 1 2 1 | 3 4 1 4 | 115 88 | (-) 6643 | 0.008794 | | 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | 0.008713 | | 3 1 3 1 | 10 1 1 3 | 137 57 | (-) 9373 | 0.010134 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.018866 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.021210 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.030567 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.034621 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.031291 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.035405 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.029605 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.033908 | | 3 1 3 1 | 7 1 1 4 | 134 85 | (+) 8996 | -0.011668 | | 3 1 3 1 | 7 1 1 4 | 134 85 | (-) 8996 | -0.014997 | | 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | 0.018524 | | 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | 0.021808 | | 3 1 3 1 | 9 1 1 4 | 136 85 | (+) 9265 | 0.018683 | | 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.022545 | | 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | -0.008326 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | 0.010555 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | 0.013449 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | -0.011964 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | -0.014197 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | -0.010552 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | -0.013071 | | 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | 0.008498 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | 0.007719 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | 0.009382 | | 3 1 3 1 | 1 3 1 4 | 128 87 | (-) 8215 | -0.007450 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | 0.011127 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | 0.012859 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | -0.009982 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | -0.011550 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | -0.011837 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | -0.013574 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | 0.007997 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | 0.009119 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.008467 | | 3 1 3 1 | 3 4 1 4 | 130 88 | (-) 8473 | 0.008794 | | 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | 0.008713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.196615 Printed all double excitations greater than 0.007328 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7880 % Double Excitation Contribution (+/-): 0.9508 % / 1.2612 % ||T1||/||T2|| : 6.6489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | 0.544030 | | 2 2 | 2 1 | 114 | | -0.366283 | | 3 3 | 1 1 | 128 | | 0.544030 | | 3 3 | 2 1 | 129 | | -0.366283 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.006173 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.006648 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.008222 | | 2 1 2 1 | 1 2 1 4 | 113 86 | (+) 6414 | -0.008440 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | 0.007590 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.016614 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.016626 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | 0.010238 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.008498 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.010129 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.010553 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.006684 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.007015 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.009040 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.009926 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (+) 6537 | -0.006448 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | 0.006815 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | -0.006415 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | 0.007687 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.007107 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.008395 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.007872 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.008787 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.006180 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | 0.006173 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | -0.006648 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.008222 | | 3 1 3 1 | 1 2 1 4 | 128 86 | (+) 8214 | -0.008440 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | 0.007590 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.016614 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.016626 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | 0.010238 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | -0.008498 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.010129 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.010553 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.006684 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.007015 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.009040 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.009926 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (+) 8352 | -0.006448 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.006815 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | -0.006415 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | 0.007687 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.007107 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.008395 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.007872 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.008787 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | 0.006180 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.013677 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.021891 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.019925 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.010166 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.014948 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.018678 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.010511 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.010788 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.006240 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | -0.010234 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.011480 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.022873 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.025158 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.012104 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.021734 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.019007 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.018770 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.016826 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.007471 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.008403 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | 0.010333 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | 0.011751 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.012267 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.014531 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.025158 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.012104 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.023353 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.014905 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.008976 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.015114 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.009115 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | -0.007773 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | -0.008141 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007307 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.008708 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.021734 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.019007 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.014905 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.008976 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.008703 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.018770 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.016826 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.015114 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.009115 | | 3 2 3 2 | 4 4 1 1 | 131 116 | (+) 8631 | -0.007906 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.007471 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.008403 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | 0.010333 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | -0.011751 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | -0.007773 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | 0.008141 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.012267 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.014531 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007307 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.008708 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.013677 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.021891 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.019925 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.010166 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | 0.014948 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.018678 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.010511 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.010788 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.006240 | | 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | -0.010234 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.011480 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006562 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007180 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007180 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006562 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.007180 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.197776 Printed all double excitations greater than 0.005949 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9373 % Double Excitation Contribution (+/-): 1.0508 % / 2.0119 % ||T1||/||T2|| : 5.6259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.273011 | | 1 1 | 2 4 | 86 | | -0.785180 | | 1 1 | 3 4 | 87 | | 0.366179 | | 1 1 | 4 4 | 88 | | 0.215652 | | 1 1 | 6 4 | 90 | | -0.249378 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 2 4 3 | 97 58 | (+) 4714 | -0.010691 | | 1 1 1 1 | 16 2 4 3 | 100 58 | (-) 5008 | -0.009236 | | 1 1 1 1 | 2 4 4 3 | 86 60 | (-) 3715 | 0.007777 | | 1 1 1 1 | 2 6 4 3 | 86 62 | (-) 3717 | -0.009947 | | 1 1 1 1 | 2 8 4 3 | 86 64 | (-) 3719 | 0.010674 | | 1 1 1 1 | 2 13 4 3 | 86 69 | (-) 3724 | -0.011365 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.011633 | | 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | -0.007367 | | 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | 0.007972 | | 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.010733 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.029638 | | 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | 0.019106 | | 1 1 1 1 | 10 2 4 4 | 94 86 | (-) 4457 | -0.010001 | | 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | -0.019882 | | 1 1 1 1 | 13 2 4 4 | 97 86 | (-) 4742 | 0.017655 | | 1 1 1 1 | 14 2 4 4 | 98 86 | (-) 4839 | 0.015360 | | 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | -0.017396 | | 1 1 1 1 | 16 2 4 4 | 100 86 | (-) 5036 | -0.007871 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.013272 | | 1 1 1 1 | 8 3 4 4 | 92 87 | (-) 4273 | -0.009117 | | 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.009730 | | 1 1 1 1 | 13 3 4 4 | 97 87 | (-) 4743 | -0.007224 | | 1 1 1 1 | 14 3 4 4 | 98 87 | (-) 4840 | -0.007080 | | 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | 0.008526 | | 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | -0.009451 | | 2 1 2 1 | 10 2 1 3 | 122 58 | (-) 7439 | -0.009578 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.007878 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.007064 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.011827 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.011937 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.012109 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.011824 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.011079 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.011716 | | 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | 0.007354 | | 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.007377 | | 2 1 2 1 | 1 2 1 4 | 113 86 | (+) 6414 | 0.015746 | | 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | 0.019644 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | -0.025867 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | -0.029647 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | 0.029293 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | 0.034326 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | 0.023391 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | 0.027280 | | 2 1 2 1 | 7 2 1 4 | 119 86 | (+) 7107 | 0.012080 | | 2 1 2 1 | 7 2 1 4 | 119 86 | (-) 7107 | 0.015331 | | 2 1 2 1 | 8 2 1 4 | 120 86 | (+) 7226 | -0.013847 | | 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | -0.017315 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | -0.019595 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | -0.023043 | | 2 1 2 1 | 1 3 1 4 | 113 87 | (+) 6415 | -0.008176 | | 2 1 2 1 | 1 3 1 4 | 113 87 | (-) 6415 | -0.008939 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | 0.012962 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | 0.014095 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | -0.014388 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | -0.015494 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | -0.012160 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | -0.013514 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | 0.007398 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | 0.008651 | | 2 1 2 1 | 9 3 1 4 | 121 87 | (+) 7347 | 0.008855 | | 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | 0.010330 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | 0.007369 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.007254 | | 2 1 2 1 | 3 4 1 4 | 115 88 | (-) 6643 | -0.008598 | | 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | -0.007732 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.007235 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.008060 | | 2 1 2 1 | 3 6 1 4 | 115 90 | (-) 6645 | 0.009875 | | 2 1 2 1 | 9 6 1 4 | 121 90 | (-) 7350 | -0.007572 | | 3 1 3 1 | 10 2 1 3 | 137 58 | (-) 9374 | -0.009578 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.007878 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.007064 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.011827 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.011937 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.012109 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.011824 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.011079 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.011716 | | 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | 0.007354 | | 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.007377 | | 3 1 3 1 | 1 2 1 4 | 128 86 | (+) 8214 | 0.015746 | | 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | 0.019644 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | -0.025867 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | -0.029647 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | 0.029293 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | 0.034326 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | 0.023391 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | 0.027280 | | 3 1 3 1 | 7 2 1 4 | 134 86 | (+) 8997 | 0.012080 | | 3 1 3 1 | 7 2 1 4 | 134 86 | (-) 8997 | 0.015331 | | 3 1 3 1 | 8 2 1 4 | 135 86 | (+) 9131 | -0.013847 | | 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | -0.017315 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | -0.019595 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | -0.023043 | | 3 1 3 1 | 1 3 1 4 | 128 87 | (+) 8215 | -0.008176 | | 3 1 3 1 | 1 3 1 4 | 128 87 | (-) 8215 | -0.008939 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | 0.012962 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | 0.014095 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | -0.014388 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | -0.015494 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | -0.012160 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | -0.013514 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | 0.007398 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | 0.008651 | | 3 1 3 1 | 9 3 1 4 | 136 87 | (+) 9267 | 0.008855 | | 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | 0.010330 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.007369 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | 0.007254 | | 3 1 3 1 | 3 4 1 4 | 130 88 | (-) 8473 | -0.008598 | | 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | -0.007732 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.007235 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | -0.008060 | | 3 1 3 1 | 3 6 1 4 | 130 90 | (-) 8475 | 0.009875 | | 3 1 3 1 | 9 6 1 4 | 136 90 | (-) 9270 | -0.007572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.196914 Printed all double excitations greater than 0.007000 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= 0.356655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273721 7.448332 2 0.347689 9.461090 3 0.356642 9.704711 Converged root to diff. 0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.874949126267921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6441 % Double Excitation Contribution (+/-): 1.1588 % / 2.1971 % ||T1||/||T2|| : 5.3664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.829298 | | 1 1 | 2 4 | 86 | | 0.340392 | | 1 1 | 3 4 | 87 | | 0.297835 | | 1 1 | 4 4 | 88 | | -0.229304 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 3 | 90 57 | (+) 4062 | 0.007800 | | 1 1 1 1 | 13 1 4 3 | 97 57 | (+) 4713 | 0.011370 | | 1 1 1 1 | 16 1 4 3 | 100 57 | (-) 5007 | 0.009483 | | 1 1 1 1 | 1 4 4 3 | 85 60 | (-) 3630 | -0.008537 | | 1 1 1 1 | 1 6 4 3 | 85 62 | (-) 3632 | 0.010632 | | 1 1 1 1 | 1 8 4 3 | 85 64 | (-) 3634 | -0.011958 | | 1 1 1 1 | 1 13 4 3 | 85 69 | (-) 3639 | 0.011929 | | 1 1 1 1 | 1 15 4 3 | 85 71 | (-) 3641 | 0.008599 | | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.010267 | | 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | -0.010327 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.032627 | | 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | -0.021698 | | 1 1 1 1 | 10 1 4 4 | 94 85 | (-) 4456 | 0.009209 | | 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | 0.023091 | | 1 1 1 1 | 13 1 4 4 | 97 85 | (-) 4741 | -0.014640 | | 1 1 1 1 | 14 1 4 4 | 98 85 | (-) 4838 | -0.015253 | | 1 1 1 1 | 15 1 4 4 | 99 85 | (-) 4936 | 0.020066 | | 1 1 1 1 | 16 1 4 4 | 100 85 | (-) 5035 | 0.010019 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.012143 | | 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | -0.009006 | | 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | 0.008918 | | 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | 0.008023 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.010920 | | 1 1 1 1 | 8 3 4 4 | 92 87 | (-) 4273 | -0.007961 | | 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.009108 | | 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | 0.008041 | | 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | 0.008552 | | 2 1 2 1 | 10 1 1 3 | 122 57 | (-) 7438 | 0.010134 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.018866 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.021210 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.030568 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.034621 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.031291 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.035405 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.029605 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.033908 | | 2 1 2 1 | 7 1 1 4 | 119 85 | (+) 7106 | -0.011668 | | 2 1 2 1 | 7 1 1 4 | 119 85 | (-) 7106 | -0.014997 | | 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | 0.018524 | | 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | 0.021808 | | 2 1 2 1 | 9 1 1 4 | 121 85 | (+) 7345 | 0.018683 | | 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.022545 | | 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | -0.008326 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | 0.010555 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | 0.013448 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | -0.011964 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | -0.014197 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | -0.010552 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | -0.013071 | | 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | 0.008498 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | 0.007719 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | 0.009382 | | 2 1 2 1 | 1 3 1 4 | 113 87 | (-) 6415 | -0.007450 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | 0.011127 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | 0.012859 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | -0.009983 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | -0.011550 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | -0.011837 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | -0.013574 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | 0.007997 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | 0.009119 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.008467 | | 2 1 2 1 | 3 4 1 4 | 115 88 | (-) 6643 | 0.008794 | | 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | 0.008713 | | 3 1 3 1 | 10 1 1 3 | 137 57 | (-) 9373 | 0.010134 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.018866 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.021210 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.030568 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.034621 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.031291 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.035405 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.029605 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.033908 | | 3 1 3 1 | 7 1 1 4 | 134 85 | (+) 8996 | -0.011668 | | 3 1 3 1 | 7 1 1 4 | 134 85 | (-) 8996 | -0.014997 | | 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | 0.018524 | | 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | 0.021808 | | 3 1 3 1 | 9 1 1 4 | 136 85 | (+) 9265 | 0.018683 | | 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.022545 | | 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | -0.008326 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | 0.010555 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | 0.013448 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | -0.011964 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | -0.014197 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | -0.010552 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | -0.013071 | | 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | 0.008498 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | 0.007719 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | 0.009382 | | 3 1 3 1 | 1 3 1 4 | 128 87 | (-) 8215 | -0.007450 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | 0.011127 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | 0.012859 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | -0.009983 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | -0.011550 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | -0.011837 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | -0.013574 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | 0.007997 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | 0.009119 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.008467 | | 3 1 3 1 | 3 4 1 4 | 130 88 | (-) 8473 | 0.008794 | | 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | 0.008713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.196615 Printed all double excitations greater than 0.007328 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7880 % Double Excitation Contribution (+/-): 0.9508 % / 1.2612 % ||T1||/||T2|| : 6.6489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | 0.544025 | | 2 2 | 2 1 | 114 | | -0.366279 | | 3 3 | 1 1 | 128 | | 0.544025 | | 3 3 | 2 1 | 129 | | -0.366279 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.006173 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.006648 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.008222 | | 2 1 2 1 | 1 2 1 4 | 113 86 | (+) 6414 | -0.008441 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | 0.007592 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.016614 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.016625 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | 0.010238 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.008498 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.010129 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.010553 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.006683 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.007015 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.009040 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.009926 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (+) 6537 | -0.006448 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | 0.006815 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | -0.006415 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | 0.007687 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.007107 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.008395 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.007872 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.008787 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.006180 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | 0.006173 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | -0.006648 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.008222 | | 3 1 3 1 | 1 2 1 4 | 128 86 | (+) 8214 | -0.008441 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | 0.007592 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.016614 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.016625 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | 0.010238 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | -0.008498 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.010129 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.010553 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.006683 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.007015 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.009040 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.009926 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (+) 8352 | -0.006448 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.006815 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | -0.006415 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | 0.007687 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.007107 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.008395 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.007872 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.008787 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | 0.006180 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.013677 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.021891 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.019925 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.010166 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.014948 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.018677 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.010511 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.010788 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.006240 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | -0.010234 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.011480 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.022873 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.025158 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.012104 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.021733 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.019007 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.018770 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.016826 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.007471 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.008403 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | 0.010333 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | 0.011751 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.012267 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.014531 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.025158 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.012104 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.023353 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.014905 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.008976 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.015114 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.009114 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | -0.007772 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | -0.008141 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007307 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.008708 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.021733 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.019007 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.014905 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.008976 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.008703 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.018770 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.016826 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.015114 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.009114 | | 3 2 3 2 | 4 4 1 1 | 131 116 | (+) 8631 | -0.007906 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.007471 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.008403 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | 0.010333 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | -0.011751 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | -0.007772 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | 0.008141 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.012267 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.014531 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007307 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.008708 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.013677 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.021891 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.019925 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.010166 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | 0.014948 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.018677 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.010511 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.010788 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.006240 | | 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | -0.010234 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.011480 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006562 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007180 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007180 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006562 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.007180 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.197776 Printed all double excitations greater than 0.005949 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9373 % Double Excitation Contribution (+/-): 1.0508 % / 2.0119 % ||T1||/||T2|| : 5.6259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.273002 | | 1 1 | 2 4 | 86 | | -0.785176 | | 1 1 | 3 4 | 87 | | 0.366173 | | 1 1 | 4 4 | 88 | | 0.215654 | | 1 1 | 6 4 | 90 | | -0.249375 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 2 4 3 | 97 58 | (+) 4714 | -0.010691 | | 1 1 1 1 | 16 2 4 3 | 100 58 | (-) 5008 | -0.009236 | | 1 1 1 1 | 2 4 4 3 | 86 60 | (-) 3715 | 0.007777 | | 1 1 1 1 | 2 6 4 3 | 86 62 | (-) 3717 | -0.009947 | | 1 1 1 1 | 2 8 4 3 | 86 64 | (-) 3719 | 0.010674 | | 1 1 1 1 | 2 13 4 3 | 86 69 | (-) 3724 | -0.011364 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.011633 | | 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | -0.007367 | | 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | 0.007971 | | 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.010733 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.029638 | | 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | 0.019106 | | 1 1 1 1 | 10 2 4 4 | 94 86 | (-) 4457 | -0.010001 | | 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | -0.019882 | | 1 1 1 1 | 13 2 4 4 | 97 86 | (-) 4742 | 0.017654 | | 1 1 1 1 | 14 2 4 4 | 98 86 | (-) 4839 | 0.015360 | | 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | -0.017396 | | 1 1 1 1 | 16 2 4 4 | 100 86 | (-) 5036 | -0.007871 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.013272 | | 1 1 1 1 | 8 3 4 4 | 92 87 | (-) 4273 | -0.009117 | | 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.009730 | | 1 1 1 1 | 13 3 4 4 | 97 87 | (-) 4743 | -0.007224 | | 1 1 1 1 | 14 3 4 4 | 98 87 | (-) 4840 | -0.007080 | | 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | 0.008526 | | 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | -0.009451 | | 2 1 2 1 | 10 2 1 3 | 122 58 | (-) 7439 | -0.009578 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.007878 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.007063 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.011826 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.011936 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.012108 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.011824 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.011079 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.011716 | | 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | 0.007353 | | 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.007377 | | 2 1 2 1 | 1 2 1 4 | 113 86 | (+) 6414 | 0.015746 | | 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | 0.019644 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | -0.025867 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | -0.029647 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | 0.029293 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | 0.034326 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | 0.023391 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | 0.027279 | | 2 1 2 1 | 7 2 1 4 | 119 86 | (+) 7107 | 0.012080 | | 2 1 2 1 | 7 2 1 4 | 119 86 | (-) 7107 | 0.015331 | | 2 1 2 1 | 8 2 1 4 | 120 86 | (+) 7226 | -0.013846 | | 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | -0.017314 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | -0.019595 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | -0.023043 | | 2 1 2 1 | 1 3 1 4 | 113 87 | (+) 6415 | -0.008176 | | 2 1 2 1 | 1 3 1 4 | 113 87 | (-) 6415 | -0.008939 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | 0.012962 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | 0.014095 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | -0.014388 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | -0.015494 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | -0.012160 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | -0.013514 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | 0.007398 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | 0.008651 | | 2 1 2 1 | 9 3 1 4 | 121 87 | (+) 7347 | 0.008855 | | 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | 0.010330 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | 0.007369 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.007254 | | 2 1 2 1 | 3 4 1 4 | 115 88 | (-) 6643 | -0.008598 | | 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | -0.007732 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.007236 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.008060 | | 2 1 2 1 | 3 6 1 4 | 115 90 | (-) 6645 | 0.009875 | | 2 1 2 1 | 9 6 1 4 | 121 90 | (-) 7350 | -0.007572 | | 3 1 3 1 | 10 2 1 3 | 137 58 | (-) 9374 | -0.009578 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.007878 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.007063 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.011826 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.011936 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.012108 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.011824 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.011079 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.011716 | | 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | 0.007353 | | 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.007377 | | 3 1 3 1 | 1 2 1 4 | 128 86 | (+) 8214 | 0.015746 | | 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | 0.019644 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | -0.025867 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | -0.029647 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | 0.029293 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | 0.034326 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | 0.023391 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | 0.027279 | | 3 1 3 1 | 7 2 1 4 | 134 86 | (+) 8997 | 0.012080 | | 3 1 3 1 | 7 2 1 4 | 134 86 | (-) 8997 | 0.015331 | | 3 1 3 1 | 8 2 1 4 | 135 86 | (+) 9131 | -0.013846 | | 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | -0.017314 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | -0.019595 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | -0.023043 | | 3 1 3 1 | 1 3 1 4 | 128 87 | (+) 8215 | -0.008176 | | 3 1 3 1 | 1 3 1 4 | 128 87 | (-) 8215 | -0.008939 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | 0.012962 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | 0.014095 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | -0.014388 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | -0.015494 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | -0.012160 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | -0.013514 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | 0.007398 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | 0.008651 | | 3 1 3 1 | 9 3 1 4 | 136 87 | (+) 9267 | 0.008855 | | 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | 0.010330 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.007369 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | 0.007254 | | 3 1 3 1 | 3 4 1 4 | 130 88 | (-) 8473 | -0.008598 | | 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | -0.007732 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.007236 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | -0.008060 | | 3 1 3 1 | 3 6 1 4 | 130 90 | (-) 8475 | 0.009875 | | 3 1 3 1 | 9 6 1 4 | 136 90 | (-) 9270 | -0.007572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.196914 Printed all double excitations greater than 0.007000 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= 0.347689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273750 7.449124 2 0.347692 9.461180 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.883898729017716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6591 % Double Excitation Contribution (+/-): 1.1526 % / 2.1884 % ||T1||/||T2|| : 5.3788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.829355 | | 1 1 | 2 4 | 86 | | 0.340425 | | 1 1 | 3 4 | 87 | | 0.297874 | | 1 1 | 4 4 | 88 | | -0.229317 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 3 | 90 57 | (+) 4062 | 0.007790 | | 1 1 1 1 | 8 1 4 3 | 92 57 | (+) 4243 | -0.007315 | | 1 1 1 1 | 13 1 4 3 | 97 57 | (+) 4713 | 0.011371 | | 1 1 1 1 | 16 1 4 3 | 100 57 | (-) 5007 | 0.009481 | | 1 1 1 1 | 1 4 4 3 | 85 60 | (-) 3630 | -0.008527 | | 1 1 1 1 | 1 6 4 3 | 85 62 | (-) 3632 | 0.010623 | | 1 1 1 1 | 1 8 4 3 | 85 64 | (-) 3634 | -0.011952 | | 1 1 1 1 | 1 13 4 3 | 85 69 | (-) 3639 | 0.011931 | | 1 1 1 1 | 1 15 4 3 | 85 71 | (-) 3641 | 0.008602 | | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.010223 | | 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | -0.010290 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.032538 | | 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | -0.021657 | | 1 1 1 1 | 10 1 4 4 | 94 85 | (-) 4456 | 0.009196 | | 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | 0.023068 | | 1 1 1 1 | 13 1 4 4 | 97 85 | (-) 4741 | -0.014632 | | 1 1 1 1 | 14 1 4 4 | 98 85 | (-) 4838 | -0.015247 | | 1 1 1 1 | 15 1 4 4 | 99 85 | (-) 4936 | 0.020061 | | 1 1 1 1 | 16 1 4 4 | 100 85 | (-) 5035 | 0.010022 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.012112 | | 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | -0.008991 | | 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | 0.008910 | | 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | 0.008021 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.010891 | | 1 1 1 1 | 8 3 4 4 | 92 87 | (-) 4273 | -0.007946 | | 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.009100 | | 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | 0.008039 | | 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | 0.008531 | | 2 1 2 1 | 10 1 1 3 | 122 57 | (-) 7438 | 0.010132 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.018769 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.021115 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.030436 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.034492 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.031185 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.035302 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.029521 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.033825 | | 2 1 2 1 | 7 1 1 4 | 119 85 | (+) 7106 | -0.011656 | | 2 1 2 1 | 7 1 1 4 | 119 85 | (-) 7106 | -0.014985 | | 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | 0.018506 | | 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | 0.021788 | | 2 1 2 1 | 9 1 1 4 | 121 85 | (+) 7345 | 0.018682 | | 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.022544 | | 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | -0.008293 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | 0.010511 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | 0.013402 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | -0.011927 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | -0.014161 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | -0.010523 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | -0.013042 | | 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | 0.008491 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | 0.007717 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | 0.009381 | | 2 1 2 1 | 1 3 1 4 | 113 87 | (-) 6415 | -0.007420 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | 0.011086 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | 0.012819 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | -0.009951 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | -0.011517 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | -0.011809 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | -0.013548 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | 0.007989 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | 0.009111 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.008443 | | 2 1 2 1 | 3 4 1 4 | 115 88 | (-) 6643 | 0.008776 | | 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | 0.008699 | | 3 1 3 1 | 10 1 1 3 | 137 57 | (-) 9373 | 0.010132 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.018769 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.021115 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.030436 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.034492 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.031185 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.035302 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.029521 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.033825 | | 3 1 3 1 | 7 1 1 4 | 134 85 | (+) 8996 | -0.011656 | | 3 1 3 1 | 7 1 1 4 | 134 85 | (-) 8996 | -0.014985 | | 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | 0.018506 | | 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | 0.021788 | | 3 1 3 1 | 9 1 1 4 | 136 85 | (+) 9265 | 0.018682 | | 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.022544 | | 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | -0.008293 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | 0.010511 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | 0.013402 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | -0.011927 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | -0.014161 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | -0.010523 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | -0.013042 | | 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | 0.008491 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | 0.007717 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | 0.009381 | | 3 1 3 1 | 1 3 1 4 | 128 87 | (-) 8215 | -0.007420 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | 0.011086 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | 0.012819 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | -0.009951 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | -0.011517 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | -0.011809 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | -0.013548 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | 0.007989 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | 0.009111 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.008443 | | 3 1 3 1 | 3 4 1 4 | 130 88 | (-) 8473 | 0.008776 | | 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | 0.008699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.196631 Printed all double excitations greater than 0.007311 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7942 % Double Excitation Contribution (+/-): 0.9475 % / 1.2583 % ||T1||/||T2|| : 6.6584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | 0.544066 | | 2 2 | 2 1 | 114 | | -0.366279 | | 3 3 | 1 1 | 128 | | 0.544066 | | 3 3 | 2 1 | 129 | | -0.366279 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.006166 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.006643 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.008219 | | 2 1 2 1 | 1 2 1 4 | 113 86 | (+) 6414 | -0.008411 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | 0.007570 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.016573 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.016584 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | 0.010220 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.008481 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.010109 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.010534 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.006673 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.007006 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.009029 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.009915 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (+) 6537 | -0.006442 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | 0.006809 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | -0.006412 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | 0.007683 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.007102 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.008390 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.007868 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.008784 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.006178 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | 0.006166 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | -0.006643 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.008219 | | 3 1 3 1 | 1 2 1 4 | 128 86 | (+) 8214 | -0.008411 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | 0.007570 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.016573 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.016584 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | 0.010220 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | -0.008481 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.010109 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.010534 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.006673 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.007006 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.009029 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.009915 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (+) 8352 | -0.006442 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.006809 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | -0.006412 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | 0.007683 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.007102 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.008390 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.007868 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.008784 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | 0.006178 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.013640 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.021848 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.019897 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.010160 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.014940 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.018672 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.010492 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.010773 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.006236 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | -0.010228 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.011477 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.022799 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.025090 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.012070 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.021686 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.018963 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.018736 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.016796 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.007465 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.008396 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | 0.010326 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | 0.011745 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.012263 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.014526 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.025090 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.012070 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.023303 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.014883 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.008958 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.015093 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.009100 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | -0.007768 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | -0.008136 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007305 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.008705 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.021686 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.018963 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.014883 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.008958 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.008697 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.018736 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.016796 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.015093 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.009100 | | 3 2 3 2 | 4 4 1 1 | 131 116 | (+) 8631 | -0.007900 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.007465 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.008396 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | 0.010326 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | -0.011745 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | -0.007768 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | 0.008136 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.012263 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.014526 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007305 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.008705 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.013640 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.021848 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.019897 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.010160 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | 0.014940 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.018672 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.010492 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.010773 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.006236 | | 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | -0.010228 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.011477 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006561 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007178 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007178 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006561 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.007178 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.197782 Printed all double excitations greater than 0.005941 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.273750 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273852 7.451895 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.273852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273853 7.451925 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 -106.957737504023299 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7610 % Double Excitation Contribution (+/-): 1.1090 % / 2.1300 % ||T1||/||T2|| : 5.4657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.829603 | | 1 1 | 2 4 | 86 | | 0.340961 | | 1 1 | 3 4 | 87 | | 0.297771 | | 1 1 | 4 4 | 88 | | -0.229777 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 3 | 90 57 | (+) 4062 | 0.007729 | | 1 1 1 1 | 8 1 4 3 | 92 57 | (+) 4243 | -0.007269 | | 1 1 1 1 | 13 1 4 3 | 97 57 | (+) 4713 | 0.011361 | | 1 1 1 1 | 16 1 4 3 | 100 57 | (-) 5007 | 0.009463 | | 1 1 1 1 | 1 4 4 3 | 85 60 | (-) 3630 | -0.008453 | | 1 1 1 1 | 1 6 4 3 | 85 62 | (-) 3632 | 0.010550 | | 1 1 1 1 | 1 8 4 3 | 85 64 | (-) 3634 | -0.011897 | | 1 1 1 1 | 1 13 4 3 | 85 69 | (-) 3639 | 0.011925 | | 1 1 1 1 | 1 15 4 3 | 85 71 | (-) 3641 | 0.008610 | | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.009927 | | 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | -0.010062 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.031933 | | 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | -0.021389 | | 1 1 1 1 | 10 1 4 4 | 94 85 | (-) 4456 | 0.009120 | | 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | 0.022906 | | 1 1 1 1 | 13 1 4 4 | 97 85 | (-) 4741 | -0.014581 | | 1 1 1 1 | 14 1 4 4 | 98 85 | (-) 4838 | -0.015208 | | 1 1 1 1 | 15 1 4 4 | 99 85 | (-) 4936 | 0.020035 | | 1 1 1 1 | 16 1 4 4 | 100 85 | (-) 5035 | 0.010033 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.011925 | | 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | -0.008895 | | 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | 0.008868 | | 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | 0.008021 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.010690 | | 1 1 1 1 | 8 3 4 4 | 92 87 | (-) 4273 | -0.007855 | | 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.009035 | | 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | 0.008024 | | 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | 0.008424 | | 2 1 2 1 | 10 1 1 3 | 122 57 | (-) 7438 | 0.010117 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.018100 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.020477 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.029523 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.033620 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.030463 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.034599 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.028923 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.033249 | | 2 1 2 1 | 7 1 1 4 | 119 85 | (+) 7106 | -0.011570 | | 2 1 2 1 | 7 1 1 4 | 119 85 | (-) 7106 | -0.014894 | | 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | 0.018354 | | 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | 0.021640 | | 2 1 2 1 | 9 1 1 4 | 121 85 | (+) 7345 | 0.018644 | | 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.022512 | | 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | -0.008072 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | 0.010208 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | 0.013106 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | -0.011685 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | -0.013933 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | -0.010329 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | -0.012856 | | 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | 0.008452 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | 0.007712 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | 0.009383 | | 2 1 2 1 | 1 3 1 4 | 113 87 | (-) 6415 | -0.007207 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | 0.010779 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | 0.012527 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | -0.009717 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | -0.011286 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | -0.011598 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | -0.013349 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | 0.007925 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | 0.009049 | | 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | 0.007220 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.008286 | | 2 1 2 1 | 3 4 1 4 | 115 88 | (-) 6643 | 0.008667 | | 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | 0.008606 | | 3 1 3 1 | 10 1 1 3 | 137 57 | (-) 9373 | 0.010117 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.018100 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.020477 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.029523 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.033620 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.030463 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.034599 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.028923 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.033249 | | 3 1 3 1 | 7 1 1 4 | 134 85 | (+) 8996 | -0.011570 | | 3 1 3 1 | 7 1 1 4 | 134 85 | (-) 8996 | -0.014894 | | 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | 0.018354 | | 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | 0.021640 | | 3 1 3 1 | 9 1 1 4 | 136 85 | (+) 9265 | 0.018644 | | 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.022512 | | 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | -0.008072 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | 0.010208 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | 0.013106 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | -0.011685 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | -0.013933 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | -0.010329 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | -0.012856 | | 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | 0.008452 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | 0.007712 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | 0.009383 | | 3 1 3 1 | 1 3 1 4 | 128 87 | (-) 8215 | -0.007207 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | 0.010779 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | 0.012527 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | -0.009717 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | -0.011286 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | -0.011598 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | -0.013349 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | 0.007925 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | 0.009049 | | 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | 0.007220 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.008286 | | 3 1 3 1 | 3 4 1 4 | 130 88 | (-) 8473 | 0.008667 | | 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | 0.008606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.196734 Printed all double excitations greater than 0.007199 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.372247 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2888222905 7.8592543146 2 0.3457565819 9.4085151945 3 0.3725300867 10.1370593177 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.942768431944017 @@ 2 2 -106.885834140475211 @@ 2 3 -106.859060635768202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0245 % Double Excitation Contribution : 7.9755 % ||T1||/||T2|| : 3.3968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.819048 | | 1 2 | 2 1 | 62 | | 0.328929 | | 1 2 | 3 1 | 63 | | 0.280105 | | 1 2 | 4 1 | 64 | | -0.220471 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.063628 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.065485 | | 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.062737 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.072595 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.076135 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.073586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.191859 Printed all double excitations greater than 0.056482 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0311 % Double Excitation Contribution : 7.9689 % ||T1||/||T2|| : 3.3984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.802022 | | 2 1 | 2 4 | 47 | | -0.475263 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.064742 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.069717 | | 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.061318 | | 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.062863 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.068554 | | 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.060182 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.064524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.191866 Printed all double excitations greater than 0.056458 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5601 % Double Excitation Contribution : 7.4399 % ||T1||/||T2|| : 3.5272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | -0.267270 | | 1 2 | 2 1 | 62 | | 0.792773 | | 1 2 | 3 1 | 63 | | -0.355547 | | 1 2 | 4 1 | 64 | | -0.211798 | | 1 2 | 6 1 | 66 | | 0.213076 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 10 1 4 | 10 94 | 8752 | -0.055896 | | 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.062914 | | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.076373 | | 2 1 1 1 | 6 10 3 4 | 36 94 | 8778 | -0.061956 | | 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.057335 | | 2 1 1 1 | 4 10 4 4 | 49 94 | 8791 | 0.055201 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.064668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.192416 Printed all double excitations greater than 0.054552 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= 0.372530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288823 7.859266 2 0.345757 9.408531 3 0.372531 10.137076 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.859060033073519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0245 % Double Excitation Contribution : 7.9755 % ||T1||/||T2|| : 3.3968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.819048 | | 1 2 | 2 1 | 62 | | 0.328929 | | 1 2 | 3 1 | 63 | | 0.280105 | | 1 2 | 4 1 | 64 | | -0.220471 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.063628 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.065485 | | 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.062737 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.072595 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.076135 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.073586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.191859 Printed all double excitations greater than 0.056482 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0311 % Double Excitation Contribution : 7.9689 % ||T1||/||T2|| : 3.3984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.802022 | | 2 1 | 2 4 | 47 | | -0.475263 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.064742 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.069717 | | 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.061318 | | 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.062863 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.068554 | | 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.060182 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.064524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.191866 Printed all double excitations greater than 0.056458 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5601 % Double Excitation Contribution : 7.4399 % ||T1||/||T2|| : 3.5272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | -0.267270 | | 1 2 | 2 1 | 62 | | 0.792773 | | 1 2 | 3 1 | 63 | | -0.355547 | | 1 2 | 4 1 | 64 | | -0.211798 | | 1 2 | 6 1 | 66 | | 0.213076 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 10 1 4 | 10 94 | 8752 | -0.055896 | | 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.062914 | | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.076373 | | 2 1 1 1 | 6 10 3 4 | 36 94 | 8778 | -0.061956 | | 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.057335 | | 2 1 1 1 | 4 10 4 4 | 49 94 | 8791 | 0.055201 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.064668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.192416 Printed all double excitations greater than 0.054552 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= 0.345757 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288830 7.859464 2 0.345781 9.409170 Converged root to diff. -0.000023 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.885810087146993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0871 % Double Excitation Contribution : 7.9129 % ||T1||/||T2|| : 3.4114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.819332 | | 1 2 | 2 1 | 62 | | 0.329034 | | 1 2 | 3 1 | 63 | | 0.280211 | | 1 2 | 4 1 | 64 | | -0.220534 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.063112 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.065065 | | 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.062404 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.072145 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.075761 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.073292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.191924 Printed all double excitations greater than 0.056260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0990 % Double Excitation Contribution : 7.9010 % ||T1||/||T2|| : 3.4142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.802379 | | 2 1 | 2 4 | 47 | | -0.475368 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.064206 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.069272 | | 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.060968 | | 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.062306 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.068099 | | 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.059825 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.064137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.191936 Printed all double excitations greater than 0.056217 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.288830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288843 7.859806 Converged root to diff. -0.000013 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.942748149319371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2139 % Double Excitation Contribution : 7.7861 % ||T1||/||T2|| : 3.4414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.819930 | | 1 2 | 2 1 | 62 | | 0.329256 | | 1 2 | 3 1 | 63 | | 0.280347 | | 1 2 | 4 1 | 64 | | -0.220653 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.062068 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.064216 | | 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.061726 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.071237 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.075001 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.072691 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.055815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.192056 Printed all double excitations greater than 0.055807 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.369005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2865717218 7.7980132252 2 0.3439587593 9.3595939530 3 0.3696990761 10.0600236010 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.945019000636265 @@ 2 2 -106.887631963075336 @@ 2 3 -106.861891646354124 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2562 % Double Excitation Contribution (+/-): 0.7648 % / 1.9790 % ||T1||/||T2|| : 5.9536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.829067 | | 1 2 | 2 1 | 62 | | 0.353566 | | 1 2 | 3 1 | 63 | | 0.280480 | | 1 2 | 4 1 | 64 | | -0.245842 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.033131 | | 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.034418 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.037582 | | 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.035718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197237 Printed all double excitations greater than 0.033129 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0491 % Double Excitation Contribution (+/-): 0.9430 % / 2.0079 % ||T1||/||T2|| : 5.7348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.811278 | | 2 1 | 2 4 | 47 | | -0.498603 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.034503 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.034603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.197027 Printed all double excitations greater than 0.034356 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3928 % Double Excitation Contribution (+/-): 0.7246 % / 1.8826 % ||T1||/||T2|| : 6.1119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | -0.305067 | | 1 2 | 2 1 | 62 | | 0.787941 | | 1 2 | 3 1 | 63 | | -0.364399 | | 1 2 | 4 1 | 64 | | -0.235034 | | 1 2 | 6 1 | 66 | | 0.240345 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.035530 | | 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.032354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.197376 Printed all double excitations greater than 0.032294 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= 0.369699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286578 7.798190 2 0.343966 9.359787 3 0.369705 10.060190 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.861885537651844 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2562 % Double Excitation Contribution (+/-): 0.7648 % / 1.9790 % ||T1||/||T2|| : 5.9536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.829066 | | 1 2 | 2 1 | 62 | | 0.353569 | | 1 2 | 3 1 | 63 | | 0.280479 | | 1 2 | 4 1 | 64 | | -0.245843 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.033131 | | 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.034418 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.037582 | | 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.035718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197237 Printed all double excitations greater than 0.033129 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0491 % Double Excitation Contribution (+/-): 0.9430 % / 2.0079 % ||T1||/||T2|| : 5.7348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.811278 | | 2 1 | 2 4 | 47 | | -0.498603 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.034503 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.034603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.197027 Printed all double excitations greater than 0.034356 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3928 % Double Excitation Contribution (+/-): 0.7246 % / 1.8826 % ||T1||/||T2|| : 6.1119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | -0.305071 | | 1 2 | 2 1 | 62 | | 0.787939 | | 1 2 | 3 1 | 63 | | -0.364401 | | 1 2 | 4 1 | 64 | | -0.235033 | | 1 2 | 6 1 | 66 | | 0.240345 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.035530 | | 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.032354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.197376 Printed all double excitations greater than 0.032294 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= 0.343966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286563 7.797779 2 0.343968 9.359841 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 -106.887622877775144 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2796 % Double Excitation Contribution (+/-): 0.7569 % / 1.9635 % ||T1||/||T2|| : 5.9799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.829180 | | 1 2 | 2 1 | 62 | | 0.353609 | | 1 2 | 3 1 | 63 | | 0.280503 | | 1 2 | 4 1 | 64 | | -0.245852 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.034198 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.037399 | | 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.035572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.197261 Printed all double excitations greater than 0.032987 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0762 % Double Excitation Contribution (+/-): 0.9329 % / 1.9908 % ||T1||/||T2|| : 5.7622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.811445 | | 2 1 | 2 4 | 47 | | -0.498630 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.034283 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.034379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.197055 Printed all double excitations greater than 0.034198 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.286563 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286541 7.797186 Converged root to diff. 0.000022 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.945049414399790 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3304 % Double Excitation Contribution (+/-): 0.7394 % / 1.9302 % ||T1||/||T2|| : 6.0381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.829384 | | 1 2 | 2 1 | 62 | | 0.353745 | | 1 2 | 3 1 | 63 | | 0.280494 | | 1 2 | 4 1 | 64 | | -0.245966 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.033721 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.037003 | | 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.035251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.197312 Printed all double excitations greater than 0.032678 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.372247 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2888222905 7.8592543146 2 0.3457565819 9.4085151945 3 0.3725300867 10.1370593177 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.942768431944032 @@ 3 2 -106.885834140475211 @@ 3 3 -106.859060635768216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0245 % Double Excitation Contribution : 7.9755 % ||T1||/||T2|| : 3.3968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.819048 | | 1 3 | 2 1 | 68 | | 0.328929 | | 1 3 | 3 1 | 69 | | 0.280105 | | 1 3 | 4 1 | 70 | | -0.220471 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.072595 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.076135 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.073586 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.063628 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.065485 | | 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.062737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.191859 Printed all double excitations greater than 0.056482 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0311 % Double Excitation Contribution : 7.9689 % ||T1||/||T2|| : 3.3984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.802022 | | 3 1 | 2 4 | 47 | | -0.475263 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.062863 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.068554 | | 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.060182 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.064742 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.069717 | | 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.061318 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.064524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.191866 Printed all double excitations greater than 0.056458 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5601 % Double Excitation Contribution : 7.4399 % ||T1||/||T2|| : 3.5272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | -0.267270 | | 1 3 | 2 1 | 68 | | 0.792773 | | 1 3 | 3 1 | 69 | | -0.355547 | | 1 3 | 4 1 | 70 | | -0.211798 | | 1 3 | 6 1 | 72 | | 0.213076 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 19 2 4 | 16 103 | 9604 | -0.055896 | | 3 1 1 1 | 10 19 3 4 | 40 103 | 9628 | 0.055201 | | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.064668 | | 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.062914 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.076373 | | 3 1 1 1 | 12 19 4 4 | 57 103 | 9645 | -0.061956 | | 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.057335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.192416 Printed all double excitations greater than 0.054552 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= 0.372530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288823 7.859266 2 0.345757 9.408531 3 0.372531 10.137076 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.859060033073533 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0245 % Double Excitation Contribution : 7.9755 % ||T1||/||T2|| : 3.3968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.819048 | | 1 3 | 2 1 | 68 | | 0.328929 | | 1 3 | 3 1 | 69 | | 0.280105 | | 1 3 | 4 1 | 70 | | -0.220471 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.072595 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.076135 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.073586 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.063628 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.065485 | | 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.062737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.191859 Printed all double excitations greater than 0.056482 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0311 % Double Excitation Contribution : 7.9689 % ||T1||/||T2|| : 3.3984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.802022 | | 3 1 | 2 4 | 47 | | -0.475263 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.062863 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.068554 | | 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.060182 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.064742 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.069717 | | 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.061318 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.064524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.191866 Printed all double excitations greater than 0.056458 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5601 % Double Excitation Contribution : 7.4399 % ||T1||/||T2|| : 3.5272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | -0.267270 | | 1 3 | 2 1 | 68 | | 0.792773 | | 1 3 | 3 1 | 69 | | -0.355547 | | 1 3 | 4 1 | 70 | | -0.211798 | | 1 3 | 6 1 | 72 | | 0.213076 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 19 2 4 | 16 103 | 9604 | -0.055896 | | 3 1 1 1 | 10 19 3 4 | 40 103 | 9628 | 0.055201 | | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.064668 | | 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.062914 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.076373 | | 3 1 1 1 | 12 19 4 4 | 57 103 | 9645 | -0.061956 | | 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.057335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.192416 Printed all double excitations greater than 0.054552 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= 0.345757 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288830 7.859464 2 0.345781 9.409170 Converged root to diff. -0.000023 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.885810087146993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0871 % Double Excitation Contribution : 7.9129 % ||T1||/||T2|| : 3.4114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.819332 | | 1 3 | 2 1 | 68 | | 0.329034 | | 1 3 | 3 1 | 69 | | 0.280211 | | 1 3 | 4 1 | 70 | | -0.220534 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.072145 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.075761 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.073292 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.063112 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.065065 | | 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.062404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.191924 Printed all double excitations greater than 0.056260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0990 % Double Excitation Contribution : 7.9010 % ||T1||/||T2|| : 3.4142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.802379 | | 3 1 | 2 4 | 47 | | -0.475368 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.062306 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.068099 | | 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.059825 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.064206 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.069272 | | 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.060968 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.064137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.191936 Printed all double excitations greater than 0.056217 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.288830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288843 7.859806 Converged root to diff. -0.000013 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.942748149319385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2139 % Double Excitation Contribution : 7.7861 % ||T1||/||T2|| : 3.4414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.819930 | | 1 3 | 2 1 | 68 | | 0.329256 | | 1 3 | 3 1 | 69 | | 0.280347 | | 1 3 | 4 1 | 70 | | -0.220653 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.071237 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.075001 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.072691 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.055815 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.062068 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.064216 | | 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.061726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.192056 Printed all double excitations greater than 0.055807 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.369005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2865717218 7.7980132252 2 0.3439587593 9.3595939530 3 0.3696990761 10.0600236010 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.945019000636293 @@ 3 2 -106.887631963075336 @@ 3 3 -106.861891646354138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2562 % Double Excitation Contribution (+/-): 0.7648 % / 1.9790 % ||T1||/||T2|| : 5.9536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.829067 | | 1 3 | 2 1 | 68 | | 0.353566 | | 1 3 | 3 1 | 69 | | 0.280480 | | 1 3 | 4 1 | 70 | | -0.245842 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.034418 | | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.037582 | | 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.035718 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.033131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197237 Printed all double excitations greater than 0.033129 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0491 % Double Excitation Contribution (+/-): 0.9430 % / 2.0079 % ||T1||/||T2|| : 5.7348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.811278 | | 3 1 | 2 4 | 47 | | -0.498603 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.034603 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.034503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.197027 Printed all double excitations greater than 0.034356 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3928 % Double Excitation Contribution (+/-): 0.7246 % / 1.8826 % ||T1||/||T2|| : 6.1119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | -0.305067 | | 1 3 | 2 1 | 68 | | 0.787941 | | 1 3 | 3 1 | 69 | | -0.364399 | | 1 3 | 4 1 | 70 | | -0.235034 | | 1 3 | 6 1 | 72 | | 0.240345 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.032354 | | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.035530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.197376 Printed all double excitations greater than 0.032294 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= 0.369699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286578 7.798190 2 0.343966 9.359787 3 0.369705 10.060190 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.861885537651858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2562 % Double Excitation Contribution (+/-): 0.7648 % / 1.9790 % ||T1||/||T2|| : 5.9536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.829066 | | 1 3 | 2 1 | 68 | | 0.353569 | | 1 3 | 3 1 | 69 | | 0.280479 | | 1 3 | 4 1 | 70 | | -0.245843 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.034418 | | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.037582 | | 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.035718 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.033131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197237 Printed all double excitations greater than 0.033129 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0491 % Double Excitation Contribution (+/-): 0.9430 % / 2.0079 % ||T1||/||T2|| : 5.7348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.811278 | | 3 1 | 2 4 | 47 | | -0.498603 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.034603 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.034503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.197027 Printed all double excitations greater than 0.034356 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3928 % Double Excitation Contribution (+/-): 0.7246 % / 1.8826 % ||T1||/||T2|| : 6.1119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | -0.305071 | | 1 3 | 2 1 | 68 | | 0.787939 | | 1 3 | 3 1 | 69 | | -0.364401 | | 1 3 | 4 1 | 70 | | -0.235033 | | 1 3 | 6 1 | 72 | | 0.240345 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.032354 | | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.035530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.197376 Printed all double excitations greater than 0.032294 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= 0.343966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286563 7.797779 2 0.343968 9.359841 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 -106.887622877775144 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2796 % Double Excitation Contribution (+/-): 0.7569 % / 1.9635 % ||T1||/||T2|| : 5.9799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.829180 | | 1 3 | 2 1 | 68 | | 0.353609 | | 1 3 | 3 1 | 69 | | 0.280503 | | 1 3 | 4 1 | 70 | | -0.245852 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.034198 | | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.037399 | | 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.035572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.197261 Printed all double excitations greater than 0.032987 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0762 % Double Excitation Contribution (+/-): 0.9329 % / 1.9908 % ||T1||/||T2|| : 5.7622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.811445 | | 3 1 | 2 4 | 47 | | -0.498630 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.034379 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.034283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.197055 Printed all double excitations greater than 0.034198 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.286563 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286541 7.797186 Converged root to diff. 0.000022 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.945049414399818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3304 % Double Excitation Contribution (+/-): 0.7394 % / 1.9302 % ||T1||/||T2|| : 6.0381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.829384 | | 1 3 | 2 1 | 68 | | 0.353745 | | 1 3 | 3 1 | 69 | | 0.280494 | | 1 3 | 4 1 | 70 | | -0.245966 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.033721 | | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.037003 | | 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.035251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.197312 Printed all double excitations greater than 0.032678 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 16558 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.438457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3570072263 9.7146608002 2 0.3584541589 9.7540338398 3 0.4383904398 11.9292106909 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.874583496134846 @@ 4 2 -106.873136563510428 @@ 4 3 -106.793200282640086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3677 % Double Excitation Contribution : 7.6323 % ||T1||/||T2|| : 3.4788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.569744 | | 2 3 | 2 1 | 41 | | -0.334747 | | 3 2 | 1 1 | 25 | | 0.569744 | | 3 2 | 2 1 | 26 | | -0.334747 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013825 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013825 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.015093 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014955 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014955 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.015093 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.013587 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.014494 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.017554 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.029702 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.047991 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.053253 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.047741 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.021537 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.032088 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.039416 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.018794 | | 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | 0.013352 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.017820 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.026487 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.025413 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.025820 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.016740 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.016303 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.013790 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.038098 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.022704 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.021216 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.016523 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.017783 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.018546 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.021537 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.032088 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.039416 | | 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | -0.011489 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.017820 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.026487 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.025413 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.025820 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.016740 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.016303 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.013790 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.028337 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.043931 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.047245 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.041371 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.018432 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.025826 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.031104 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.012882 | | 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | -0.011489 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.013587 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.028337 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.043931 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.047245 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.041371 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.017726 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.028183 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.029036 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.028771 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011492 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.019862 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.021193 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.038098 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.022704 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.021216 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.016523 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.017783 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.018546 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.017726 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.028183 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.029036 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.028771 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.011492 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.019862 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.021193 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.014494 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.017554 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.018432 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.025826 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.031104 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.029702 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.047991 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.053253 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.047741 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.018794 | | 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | 0.013352 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.012882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.192216 Printed all double excitations greater than 0.011051 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5751 % Double Excitation Contribution : 7.4249 % ||T1||/||T2|| : 3.5310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.572058 | | 2 3 | 2 1 | 41 | | -0.332685 | | 3 2 | 1 1 | 25 | | -0.572058 | | 3 2 | 2 1 | 26 | | 0.332684 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.013892 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013892 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.015178 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.015178 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.015178 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.015178 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.010937 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.013624 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.014516 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.017612 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.028330 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.047170 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.052978 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.047495 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.021533 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.032042 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.039439 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.018635 | | 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.013226 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.017445 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.025940 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.025128 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.025460 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.016694 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.016354 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.013843 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.038254 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.022767 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.021288 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.016584 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.017851 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.018605 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.021533 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.032042 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.039439 | | 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | -0.011417 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.017445 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.025940 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.025128 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.025460 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.016694 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.016354 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.013843 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.028330 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.043983 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.047393 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.041509 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.018516 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.025962 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.031298 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.012791 | | 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | 0.011417 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.010937 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.013624 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.028330 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.043983 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.047393 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.041509 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.014258 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.025940 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.027775 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.027836 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011217 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.019454 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.020807 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.038254 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.022767 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.021288 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.016584 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.017851 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.018605 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.014258 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.025940 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.027775 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.027836 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.011217 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.019454 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.020807 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.014516 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.017612 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.018516 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.025962 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.031298 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.028330 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.047170 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.052978 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.047495 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.018635 | | 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | 0.013226 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.012791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.192432 Printed all double excitations greater than 0.010899 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4048 % Double Excitation Contribution : 7.5952 % ||T1||/||T2|| : 3.4880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.354548 | | 2 3 | 2 1 | 41 | | 0.552935 | | 3 2 | 1 1 | 25 | | 0.354557 | | 3 2 | 2 1 | 26 | | 0.552949 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 4 3 | 55 32 | 2969 | 0.013380 | | 3 2 1 1 | 2 10 3 4 | 32 55 | 5108 | 0.013379 | | 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.014676 | | 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | -0.014449 | | 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | -0.014448 | | 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | 0.014675 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.011367 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.019221 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.029285 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.035088 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.028865 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.014308 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.019207 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.026129 | | 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | -0.016858 | | 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | -0.011992 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.034016 | | 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.022072 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.022806 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.044016 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.042765 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.041610 | | 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | -0.016704 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.026396 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.028847 | | 4 1 1 1 | 6 18 1 3 | 6 74 | 12784 | -0.015619 | | 4 1 1 1 | 1 18 2 3 | 7 74 | 12785 | 0.012337 | | 4 1 1 1 | 2 18 2 3 | 8 74 | 12786 | 0.015461 | | 4 1 1 1 | 3 18 4 3 | 21 74 | 12799 | -0.016061 | | 4 1 1 1 | 5 18 4 3 | 23 74 | 12801 | 0.014759 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.026815 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.014077 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.012973 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.012723 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.012148 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.011179 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.014308 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.019207 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.026128 | | 4 1 1 1 | 6 23 3 4 | 18 107 | 14578 | -0.012802 | | 4 1 1 1 | 2 23 4 4 | 20 107 | 14580 | 0.014078 | | 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | 0.018701 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | -0.022806 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | 0.044015 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.042764 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.041609 | | 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | -0.016703 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.026395 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | 0.028846 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.018466 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.025550 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.031466 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.023989 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.012289 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.014801 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.020918 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.020981 | | 3 1 2 1 | 5 12 1 3 | 29 68 | 12483 | -0.013862 | | 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | -0.016487 | | 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | 0.018701 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.018466 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.025549 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.031465 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.023988 | | 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | -0.016857 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | -0.026015 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | 0.046970 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.049226 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.047069 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | -0.019908 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.032032 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | 0.037016 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.026815 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.014077 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.012974 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.012723 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.012148 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.011179 | | 2 1 3 1 | 9 11 1 3 | 48 67 | 12448 | -0.012803 | | 2 1 3 1 | 11 11 1 3 | 50 67 | 12450 | 0.014079 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.026016 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.046972 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.049227 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.047071 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.019909 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.032033 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.037017 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.011367 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.012289 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.014801 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.020917 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.019221 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.029284 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.035087 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.028864 | | 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | -0.011992 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.034015 | | 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | -0.022071 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.020980 | | 2 1 3 1 | 14 23 1 4 | 53 107 | 14613 | -0.013862 | | 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | -0.016486 | | 3 2 2 2 | 6 1 1 1 | 30 113 | 14914 | -0.016061 | | 3 2 2 2 | 8 1 1 1 | 32 113 | 14916 | 0.014759 | | 2 2 3 2 | 6 1 1 1 | 45 113 | 14929 | -0.015619 | | 2 2 3 2 | 7 1 1 1 | 46 113 | 14930 | 0.012336 | | 2 2 3 2 | 8 1 1 1 | 47 113 | 14931 | 0.015461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.192255 Printed all double excitations greater than 0.011024 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= 0.438390 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357007 9.714658 2 0.358454 9.754031 3 0.438390 11.929207 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.793200405654332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3677 % Double Excitation Contribution : 7.6323 % ||T1||/||T2|| : 3.4788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.569744 | | 2 3 | 2 1 | 41 | | -0.334747 | | 3 2 | 1 1 | 25 | | 0.569744 | | 3 2 | 2 1 | 26 | | -0.334747 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013825 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013825 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.015093 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014955 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014955 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.015093 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.013587 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.014494 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.017554 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.029702 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.047991 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.053253 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.047741 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.021537 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.032088 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.039416 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.018794 | | 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | 0.013352 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.017820 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.026487 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.025413 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.025820 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.016740 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.016303 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.013790 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.038098 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.022704 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.021216 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.016523 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.017783 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.018546 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.021537 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.032088 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.039416 | | 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | -0.011489 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.017820 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.026487 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.025413 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.025820 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.016740 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.016303 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.013790 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.028337 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.043931 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.047245 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.041371 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.018432 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.025826 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.031104 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.012882 | | 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | -0.011489 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.013587 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.028337 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.043931 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.047245 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.041371 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.017726 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.028183 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.029036 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.028771 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011492 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.019862 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.021193 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.038098 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.022704 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.021216 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.016523 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.017783 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.018546 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.017726 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.028183 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.029036 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.028771 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.011492 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.019862 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.021193 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.014494 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.017554 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.018432 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.025826 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.031104 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.029702 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.047991 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.053253 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.047741 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.018794 | | 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | 0.013352 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.012882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.192216 Printed all double excitations greater than 0.011051 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5751 % Double Excitation Contribution : 7.4249 % ||T1||/||T2|| : 3.5310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.572058 | | 2 3 | 2 1 | 41 | | -0.332685 | | 3 2 | 1 1 | 25 | | -0.572058 | | 3 2 | 2 1 | 26 | | 0.332684 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.013892 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013892 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.015178 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.015178 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.015178 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.015178 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.010937 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.013624 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.014516 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.017612 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.028330 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.047170 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.052978 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.047495 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.021533 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.032042 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.039439 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.018635 | | 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.013226 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.017445 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.025940 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.025128 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.025460 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.016694 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.016354 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.013843 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.038254 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.022767 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.021288 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.016584 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.017851 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.018605 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.021533 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.032042 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.039439 | | 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | -0.011417 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.017445 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.025940 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.025128 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.025460 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.016694 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.016354 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.013843 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.028330 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.043983 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.047393 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.041509 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.018516 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.025962 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.031298 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.012791 | | 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | 0.011417 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.010937 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.013624 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.028330 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.043983 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.047393 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.041509 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.014258 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.025940 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.027775 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.027836 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011217 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.019454 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.020807 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.038254 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.022767 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.021288 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.016584 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.017851 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.018605 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.014258 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.025940 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.027775 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.027836 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.011217 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.019454 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.020807 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.014516 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.017612 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.018516 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.025962 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.031298 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.028330 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.047170 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.052978 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.047495 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.018635 | | 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | 0.013226 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.012791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.192432 Printed all double excitations greater than 0.010899 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4048 % Double Excitation Contribution : 7.5952 % ||T1||/||T2|| : 3.4880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.354548 | | 2 3 | 2 1 | 41 | | 0.552935 | | 3 2 | 1 1 | 25 | | 0.354557 | | 3 2 | 2 1 | 26 | | 0.552949 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 4 3 | 55 32 | 2969 | 0.013380 | | 3 2 1 1 | 2 10 3 4 | 32 55 | 5108 | 0.013379 | | 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.014676 | | 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | -0.014449 | | 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | -0.014448 | | 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | 0.014675 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.011367 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.019221 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.029285 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.035088 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.028865 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.014308 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.019207 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.026129 | | 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | -0.016858 | | 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | -0.011992 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.034016 | | 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.022072 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.022806 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.044016 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.042765 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.041610 | | 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | -0.016704 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.026396 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.028847 | | 4 1 1 1 | 6 18 1 3 | 6 74 | 12784 | -0.015620 | | 4 1 1 1 | 1 18 2 3 | 7 74 | 12785 | 0.012337 | | 4 1 1 1 | 2 18 2 3 | 8 74 | 12786 | 0.015461 | | 4 1 1 1 | 3 18 4 3 | 21 74 | 12799 | -0.016061 | | 4 1 1 1 | 5 18 4 3 | 23 74 | 12801 | 0.014759 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.026815 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.014077 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.012973 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.012723 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.012148 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.011179 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.014308 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.019207 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.026128 | | 4 1 1 1 | 6 23 3 4 | 18 107 | 14578 | -0.012802 | | 4 1 1 1 | 2 23 4 4 | 20 107 | 14580 | 0.014078 | | 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | 0.018701 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | -0.022806 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | 0.044015 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.042764 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.041609 | | 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | -0.016703 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.026395 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | 0.028846 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.018466 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.025550 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.031466 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.023989 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.012289 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.014801 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.020917 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.020981 | | 3 1 2 1 | 5 12 1 3 | 29 68 | 12483 | -0.013862 | | 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | -0.016487 | | 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | 0.018701 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.018466 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.025549 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.031465 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.023988 | | 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | -0.016857 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | -0.026015 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | 0.046970 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.049226 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.047069 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | -0.019908 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.032032 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | 0.037016 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.026815 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.014077 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.012974 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.012723 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.012148 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.011179 | | 2 1 3 1 | 9 11 1 3 | 48 67 | 12448 | -0.012803 | | 2 1 3 1 | 11 11 1 3 | 50 67 | 12450 | 0.014079 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.026016 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.046972 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.049227 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.047071 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.019909 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.032033 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.037017 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.011367 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.012289 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.014801 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.020917 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.019221 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.029284 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.035087 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.028864 | | 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | -0.011992 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.034015 | | 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | -0.022071 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.020980 | | 2 1 3 1 | 14 23 1 4 | 53 107 | 14613 | -0.013862 | | 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | -0.016486 | | 3 2 2 2 | 6 1 1 1 | 30 113 | 14914 | -0.016061 | | 3 2 2 2 | 8 1 1 1 | 32 113 | 14916 | 0.014759 | | 2 2 3 2 | 6 1 1 1 | 45 113 | 14929 | -0.015619 | | 2 2 3 2 | 7 1 1 1 | 46 113 | 14930 | 0.012336 | | 2 2 3 2 | 8 1 1 1 | 47 113 | 14931 | 0.015461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.192255 Printed all double excitations greater than 0.011024 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= 0.358454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.356993 9.714264 2 0.358429 9.753361 Converged root to diff. 0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.873161284223940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5272 % Double Excitation Contribution : 7.4728 % ||T1||/||T2|| : 3.5188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.570373 | | 2 3 | 2 1 | 41 | | -0.334885 | | 3 2 | 1 1 | 25 | | 0.570373 | | 3 2 | 2 1 | 26 | | -0.334885 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013823 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013823 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.015087 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014946 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014946 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.015087 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.013511 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.014445 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.017557 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.029117 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.047149 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.052527 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.047184 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.021461 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.031961 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.039385 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.018451 | | 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | 0.013209 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.017571 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.026092 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.025057 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.025534 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.016650 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.016280 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.013352 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.037332 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.022420 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.021070 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.016458 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.017733 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.018541 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.021461 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.031961 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.039385 | | 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | -0.011473 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.017571 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.026092 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.025057 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.025534 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.016650 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.016280 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.013352 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.027674 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.042982 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.046436 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.040752 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.018342 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.025687 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.031070 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.012800 | | 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | -0.011473 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.013511 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.027674 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.042982 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.046436 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.040752 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.017504 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.027816 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.028703 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.028505 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011452 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.019781 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.021167 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.037332 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.022420 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.021070 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.016458 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.017733 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.018541 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.017504 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.027816 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.028703 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.028505 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.011452 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.019781 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.021167 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.014445 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.017557 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.018342 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.025687 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.031070 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.029117 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.047149 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.052527 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.047184 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.018451 | | 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | 0.013209 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.012800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.192382 Printed all double excitations greater than 0.010935 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7382 % Double Excitation Contribution : 7.2618 % ||T1||/||T2|| : 3.5736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.572688 | | 2 3 | 2 1 | 41 | | -0.332834 | | 3 2 | 1 1 | 25 | | -0.572688 | | 3 2 | 2 1 | 26 | | 0.332834 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.013889 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013889 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.015172 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.015172 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.015172 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.015172 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.010861 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.013547 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.014466 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.017614 | | 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | 0.010787 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.027650 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.046278 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.052237 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.046925 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.021456 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.031912 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.039405 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.018303 | | 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.013086 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.017183 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.025527 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.024765 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.025168 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.016606 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.016332 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.013408 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.037492 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.022484 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.021144 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.016520 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.017802 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.018603 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.021456 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.031912 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.039405 | | 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | -0.011403 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.017183 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.025527 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.024765 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.025168 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.016606 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.016332 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.013408 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.027650 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.043013 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.046570 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.040877 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.018424 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.025819 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.031263 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.012712 | | 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | 0.011403 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.010861 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.013547 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.027650 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.043013 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.046570 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.040877 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.013918 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.025527 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.027438 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.027563 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011180 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.019373 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.020783 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.037492 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.022484 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.021144 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.016520 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.017802 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.018603 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.013918 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.025527 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.027438 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.027563 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.011180 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.019373 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.020783 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.014466 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.017614 | | 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.010787 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.018424 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.025819 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.031263 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.027650 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.046278 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.052237 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.046925 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.018303 | | 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | 0.013086 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.012712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.192601 Printed all double excitations greater than 0.010779 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.356993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.356995 9.714337 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.874595407520886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5305 % Double Excitation Contribution : 7.4695 % ||T1||/||T2|| : 3.5196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.570371 | | 2 3 | 2 1 | 41 | | -0.334900 | | 3 2 | 1 1 | 25 | | 0.570371 | | 3 2 | 2 1 | 26 | | -0.334900 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013822 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013822 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.015086 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014945 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014945 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.015086 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.013508 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.014442 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.017553 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.029111 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.047135 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.052512 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.047173 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.021459 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.031958 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.039380 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.018445 | | 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | 0.013207 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.017565 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.026084 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.025051 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.025528 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.016648 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.016277 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.013345 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.037318 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.022414 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.021066 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.016455 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.017730 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.018538 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.021459 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.031958 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.039380 | | 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | -0.011471 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.017565 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.026084 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.025051 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.025528 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.016648 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.016277 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.013345 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.027661 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.042966 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.046421 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.040742 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.018339 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.025684 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.031065 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.012797 | | 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | -0.011471 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.013508 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.027661 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.042966 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.046421 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.040742 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.017502 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.027810 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.028695 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.028499 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011451 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.019778 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.021164 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.037318 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.022414 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.021066 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.016455 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.017730 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.018538 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.017502 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.027810 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.028695 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.028499 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.011451 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.019778 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.021164 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.014442 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.017553 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.018339 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.025684 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.031065 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.029111 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.047135 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.052512 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.047173 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.018445 | | 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | 0.013207 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.012797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.192386 Printed all double excitations greater than 0.010932 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 33062 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.436283 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3539079199 9.6303243821 2 0.3580850968 9.7439911499 3 0.4365657898 11.8795594384 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.877682802569524 @@ 4 2 -106.873505625585210 @@ 4 3 -106.795024932651387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5590 % Double Excitation Contribution (+/-): 0.5888 % / 1.8522 % ||T1||/||T2|| : 6.3220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.571579 | | 2 3 | 2 1 | 41 | | -0.355617 | | 3 2 | 1 1 | 25 | | 0.571579 | | 3 2 | 2 1 | 26 | | -0.355617 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006922 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006922 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007459 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007569 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007569 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007459 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.006787 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007245 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.008790 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.014049 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023433 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.026366 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.023680 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.010763 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.016050 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.019764 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.008858 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.009920 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.006320 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.007092 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011871 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.008567 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.012430 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008620 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.012854 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.007273 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.008646 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007170 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.008597 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | -0.006391 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | 0.006870 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.017185 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.019025 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.010480 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.011370 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.009565 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.010637 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.006790 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.008256 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007410 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.008906 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.008125 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.009313 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010763 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.016050 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.019764 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012680 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011871 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.012430 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.012854 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.008646 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008597 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.006391 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.006870 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.012559 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012680 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.020885 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.019217 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.023109 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.016539 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.020288 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008033 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009165 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.010718 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.012833 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.012980 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.015531 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.006836 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.006787 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.012559 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020885 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.023109 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.020288 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.007536 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013654 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.014812 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.014722 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.010439 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.011301 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.017185 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.019025 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.010480 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.011370 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.009565 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.010637 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.006790 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.008256 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007410 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.008906 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.008125 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.009313 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.007536 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013654 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.014812 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.014722 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.010439 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.011301 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007245 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.008790 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009165 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.012833 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.015531 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.014049 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023433 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.026366 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.023680 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.008858 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.009920 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.006320 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.007092 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006836 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.019217 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.008567 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008033 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.010718 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.007273 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.016539 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008620 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.012980 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.197544 Printed all double excitations greater than 0.006249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4356 % Double Excitation Contribution (+/-): 0.6240 % / 1.9404 % ||T1||/||T2|| : 6.1640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.585554 | | 2 3 | 2 1 | 41 | | -0.342566 | | 3 2 | 1 1 | 25 | | -0.585554 | | 3 2 | 2 1 | 26 | | 0.342566 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007118 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.007118 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007677 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007677 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007677 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007677 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006973 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007444 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009011 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.015209 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.024615 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.027368 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.024537 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011088 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.016531 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.020323 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.008517 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.009577 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.006857 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.011681 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.008702 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.012062 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.008843 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.012573 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007483 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.008329 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.007175 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.008144 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | -0.006578 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | 0.007075 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.017667 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.019566 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.010760 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.011660 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.009793 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.010898 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.006981 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.008486 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007608 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.009136 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.008314 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.009528 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011088 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.016531 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.020323 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013532 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011681 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.012062 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.012573 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.008329 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008144 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.006578 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.007075 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.012989 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.013532 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.021555 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.020251 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.023808 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.017414 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.020845 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.008508 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.009399 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.011259 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.013118 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.013552 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.015867 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.006599 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.006973 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.012988 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021555 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.023808 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.020845 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.008968 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.014273 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.014856 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.014653 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.010233 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.010976 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.017667 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.019566 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.010760 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.011660 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.009793 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.010898 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.006981 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.008486 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.007608 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009136 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.008314 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.009528 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.008968 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.014273 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.014856 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.014653 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.010233 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.010976 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007444 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.009011 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009399 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.013118 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.015867 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.015209 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.024615 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.027368 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.024537 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.008517 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.009577 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.006857 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006599 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.020251 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.008702 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008508 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.011259 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.007483 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.017414 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008843 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.013552 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.197419 Printed all double excitations greater than 0.006406 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3363 % Double Excitation Contribution (+/-): 0.7326 % / 1.9311 % ||T1||/||T2|| : 6.0450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.383182 | | 2 3 | 2 1 | 41 | | 0.551347 | | 3 2 | 1 1 | 25 | | 0.383188 | | 3 2 | 2 1 | 26 | | 0.551356 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 4 3 | 55 32 | (-) 2969 | -0.006653 | | 3 2 1 1 | 2 10 3 4 | 32 55 | (-) 5108 | 0.006653 | | 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.007146 | | 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | 0.007314 | | 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | -0.007314 | | 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.007146 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.009939 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.016746 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.018968 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.016027 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.007713 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.010482 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.014065 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.008390 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.015137 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.016902 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.009834 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.010994 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.013323 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.018616 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.018916 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.021070 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.012365 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.019479 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.007439 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.008260 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.010565 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.012857 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.011858 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.014324 | | 4 1 1 1 | 2 18 2 3 | 8 74 | (-) 12786 | -0.007020 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.013220 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.014417 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.007129 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.007630 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.007026 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.006799 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.006536 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.007713 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.010482 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.014065 | | 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | -0.006972 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.008107 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.009330 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.025122 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.013323 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.018615 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.021070 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.019478 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.008260 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.012857 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.014324 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.009034 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.025122 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.015563 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.015700 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.017071 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.014906 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.013711 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.006645 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.006903 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.008205 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.009473 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.011293 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.009370 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.010445 | | 3 1 2 1 | 5 12 1 3 | 29 68 | (-) 12483 | 0.006911 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.006738 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.008214 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.008107 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.009331 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.009034 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.015562 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.017071 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.013710 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.008390 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.013952 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021478 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.024397 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.022628 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.009912 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.015794 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.018458 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.013221 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.014417 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.007129 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.007630 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.007026 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.006799 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.006536 | | 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | -0.006972 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.013952 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021478 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.024397 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.022629 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.009913 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.015794 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.018458 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.006645 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.008204 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.011293 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.009938 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.016746 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.018968 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.016026 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.015137 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.016902 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.009834 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.010993 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.009370 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.010445 | | 2 1 3 1 | 14 23 1 4 | 53 107 | (-) 14613 | 0.006911 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.006738 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.008214 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.015700 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.018916 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.007439 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.006902 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.010565 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.014906 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.012365 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.009473 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.011857 | | 2 2 3 2 | 8 1 1 1 | 47 113 | (-) 14931 | -0.007020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.197318 Printed all double excitations greater than 0.006528 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= 0.436566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353910 9.630389 2 0.358087 9.744056 3 0.436568 11.879628 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.795022412077643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5590 % Double Excitation Contribution (+/-): 0.5888 % / 1.8522 % ||T1||/||T2|| : 6.3220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.571577 | | 2 3 | 2 1 | 41 | | -0.355620 | | 3 2 | 1 1 | 25 | | 0.571577 | | 3 2 | 2 1 | 26 | | -0.355620 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006922 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006922 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007459 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007569 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007569 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007459 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.006787 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007245 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.008790 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.014049 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023433 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.026366 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.023680 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.010763 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.016050 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.019764 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.008858 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.009920 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.006320 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.007092 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011872 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.008567 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.012430 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008620 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.012854 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.007273 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.008646 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007170 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.008597 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | -0.006391 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | 0.006870 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.017185 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.019025 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.010480 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.011370 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.009565 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.010637 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.006790 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.008256 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007410 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.008906 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.008125 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.009313 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010763 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.016050 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.019764 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012680 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011872 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.012430 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.012854 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.008646 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008597 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.006391 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.006870 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.012559 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012680 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.020885 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.019217 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.023109 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.016539 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.020288 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008033 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009165 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.010718 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.012833 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.012980 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.015531 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.006836 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.006787 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.012559 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020885 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.023109 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.020288 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.007536 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013654 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.014812 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.014723 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.010439 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.011301 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.017185 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.019025 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.010480 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.011370 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.009565 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.010637 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.006790 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.008256 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007410 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.008906 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.008125 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.009313 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.007536 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013654 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.014812 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.014723 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.010439 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.011301 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007245 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.008790 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009165 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.012833 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.015531 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.014049 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023433 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.026366 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.023680 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.008858 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.009920 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.006320 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.007092 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006836 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.019217 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.008567 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008033 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.010718 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.007273 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.016539 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008620 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.012980 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.197544 Printed all double excitations greater than 0.006249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4356 % Double Excitation Contribution (+/-): 0.6240 % / 1.9404 % ||T1||/||T2|| : 6.1640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.585554 | | 2 3 | 2 1 | 41 | | -0.342566 | | 3 2 | 1 1 | 25 | | -0.585554 | | 3 2 | 2 1 | 26 | | 0.342566 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007118 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.007118 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007677 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007677 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007677 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007677 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006973 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007444 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009011 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.015209 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.024615 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.027368 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.024537 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011088 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.016531 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.020323 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.008517 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.009577 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.006857 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.011681 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.008702 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.012062 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.008843 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.012573 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007483 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.008329 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.007175 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.008144 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | -0.006578 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | 0.007075 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.017667 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.019566 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.010760 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.011660 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.009793 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.010898 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.006981 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.008486 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007608 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.009136 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.008314 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.009528 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011088 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.016531 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.020323 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013532 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011681 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.012062 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.012573 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.008329 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008144 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.006578 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.007075 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.012989 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.013532 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.021555 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.020251 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.023808 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.017414 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.020845 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.008508 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.009399 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.011259 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.013118 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.013552 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.015867 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.006599 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.006973 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.012988 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021555 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.023808 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.020845 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.008968 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.014273 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.014856 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.014653 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.010233 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.010976 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.017667 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.019566 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.010760 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.011660 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.009793 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.010898 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.006981 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.008486 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.007608 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009136 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.008314 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.009528 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.008968 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.014273 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.014856 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.014653 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.010233 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.010976 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007444 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.009011 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009399 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.013118 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.015867 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.015209 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.024615 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.027368 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.024537 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.008517 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.009577 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.006857 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006599 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.020251 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.008702 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008508 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.011259 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.007483 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.017414 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008843 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.013552 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.197419 Printed all double excitations greater than 0.006406 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3363 % Double Excitation Contribution (+/-): 0.7326 % / 1.9311 % ||T1||/||T2|| : 6.0450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.383185 | | 2 3 | 2 1 | 41 | | 0.551345 | | 3 2 | 1 1 | 25 | | 0.383191 | | 3 2 | 2 1 | 26 | | 0.551354 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 4 3 | 55 32 | (-) 2969 | -0.006653 | | 3 2 1 1 | 2 10 3 4 | 32 55 | (-) 5108 | 0.006653 | | 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.007146 | | 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | 0.007314 | | 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | -0.007314 | | 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.007146 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.009939 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.016746 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.018968 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.016027 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.007713 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.010483 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.014065 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.008390 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.015137 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.016902 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.009834 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.010994 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.013323 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.018616 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.018916 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.021070 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.012365 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.019479 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.007439 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.008260 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.010565 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.012857 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.011857 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.014324 | | 4 1 1 1 | 2 18 2 3 | 8 74 | (-) 12786 | -0.007020 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.013221 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.014417 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.007129 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.007630 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.007026 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.006799 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.006536 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.007713 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.010482 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.014065 | | 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | -0.006972 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.008107 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.009330 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.025122 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.013323 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.018615 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.021070 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.019478 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.008260 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.012857 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.014324 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.009034 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.025122 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.015563 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.015700 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.017071 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.014906 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.013711 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.006645 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.006903 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.008205 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.009473 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.011293 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.009370 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.010445 | | 3 1 2 1 | 5 12 1 3 | 29 68 | (-) 12483 | 0.006911 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.006738 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.008214 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.008107 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.009330 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.009034 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.015563 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.017071 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.013710 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.008390 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.013952 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021478 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.024396 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.022628 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.009912 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.015794 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.018458 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.013221 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.014417 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.007129 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.007630 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.007027 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.006799 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.006536 | | 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | -0.006972 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.013952 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021478 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.024397 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.022628 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.009913 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.015794 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.018458 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.006645 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.008204 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.011293 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.009938 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.016746 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.018968 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.016026 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.015137 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.016902 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.009834 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.010993 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.009370 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.010445 | | 2 1 3 1 | 14 23 1 4 | 53 107 | (-) 14613 | 0.006911 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.006738 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.008214 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.015700 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.018916 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.007439 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.006903 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.010565 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.014906 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.012365 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.009473 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.011857 | | 2 2 3 2 | 8 1 1 1 | 47 113 | (-) 14931 | -0.007020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.197318 Printed all double excitations greater than 0.006528 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= 0.358087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353848 9.628706 2 0.358055 9.743164 Converged root to diff. 0.000033 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.873536021221426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6163 % Double Excitation Contribution (+/-): 0.5735 % / 1.8102 % ||T1||/||T2|| : 6.3994 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.571827 | | 2 3 | 2 1 | 41 | | -0.355639 | | 3 2 | 1 1 | 25 | | 0.571827 | | 3 2 | 2 1 | 26 | | -0.355639 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006917 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006917 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007449 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007561 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007561 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007449 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.006748 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007218 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.008787 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.013708 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.022984 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.025991 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.023388 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.010721 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.015977 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.019736 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.008679 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.009750 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.006244 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.007020 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011634 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.008406 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.012241 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008493 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.012699 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.007225 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.008599 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007154 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.008584 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | 0.006658 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.016795 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.018650 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.010329 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.011230 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.009488 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.010563 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.006754 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.008219 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007384 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.008878 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.008119 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.009308 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010721 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.015977 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.019736 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012337 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011634 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.012241 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.012699 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.008599 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008584 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.006658 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.012173 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012337 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.020388 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.018814 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.022701 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.016233 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.019970 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.007978 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009117 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.010641 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.012757 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.012954 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.015506 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.006794 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.006748 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.012173 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020388 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.022701 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.019970 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.007354 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013427 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.014627 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.014572 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.010395 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.011285 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.016795 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.018650 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.010329 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.011230 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.009488 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.010563 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.006754 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.008219 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007384 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.008878 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.008119 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.009308 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.007354 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013427 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.014627 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.014572 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.010395 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.011285 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007218 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.008787 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009117 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.012757 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.015506 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.013708 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.022984 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.025991 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.023388 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.008679 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.009750 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.006244 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.007020 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006794 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.018814 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.008406 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.007978 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.010641 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.007225 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.016233 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008493 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.012954 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.197602 Printed all double excitations greater than 0.006176 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4953 % Double Excitation Contribution (+/-): 0.6074 % / 1.8973 % ||T1||/||T2|| : 6.2390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.585851 | | 2 3 | 2 1 | 41 | | -0.342526 | | 3 2 | 1 1 | 25 | | -0.585851 | | 3 2 | 2 1 | 26 | | 0.342526 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007113 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.007113 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007668 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007668 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007668 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007668 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006932 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007415 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009007 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.014907 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.024171 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.026982 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.024237 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011044 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.016455 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.020293 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.008339 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.009406 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.006782 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.011462 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.008536 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.011883 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.008715 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.012427 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007431 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.008281 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.007154 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.008131 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | -0.006346 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | 0.006855 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.017266 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.019177 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.010604 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.011516 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.009714 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.010822 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.006942 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.008447 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007581 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.009107 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.008307 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.009523 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011044 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.016455 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.020293 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013170 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011462 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.011883 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.012427 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.008281 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008131 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.006346 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.006855 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.012600 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.013170 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.021050 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.019833 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.023393 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.017092 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.020520 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.008449 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.009350 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.011174 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.013039 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.013520 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.015840 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.006555 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.006932 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.012600 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021050 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.023393 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.020520 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.008844 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.014074 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.014677 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.014506 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.010186 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.010956 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.017266 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.019177 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.010604 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.011516 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.009714 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.010822 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.006942 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.008447 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.007581 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009107 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.008307 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.009523 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.008844 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.014074 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.014677 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.014506 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.010186 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.010956 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007415 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.009007 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009350 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.013039 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.015840 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.014907 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.024171 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.026982 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.024237 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.008339 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.009406 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.006782 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006555 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.019833 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.008536 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008449 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.011174 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.007431 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.017092 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008715 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.013520 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.197479 Printed all double excitations greater than 0.006331 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.353848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353859 9.629005 Converged root to diff. -0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.877731275041540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6195 % Double Excitation Contribution (+/-): 0.5726 % / 1.8078 % ||T1||/||T2|| : 6.4038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.571823 | | 2 3 | 2 1 | 41 | | -0.355659 | | 3 2 | 1 1 | 25 | | 0.571823 | | 3 2 | 2 1 | 26 | | -0.355659 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006916 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006916 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007449 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007560 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007560 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007449 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.006744 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007214 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.008783 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.013689 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.022961 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.025969 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.023373 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.010717 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.015974 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.019731 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.008673 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.009743 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.006239 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.007015 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011623 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.008398 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.012233 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008484 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.012690 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.007221 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.008597 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007150 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.008581 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | 0.006648 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.016777 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.018629 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.010319 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.011219 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.009481 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.010557 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.006752 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.008217 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007380 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.008874 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.008115 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.009304 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010717 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.015974 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.019731 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012322 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011623 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.012233 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.012690 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.008597 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008581 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.006648 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.012157 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012322 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.020364 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.018794 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.022678 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.016220 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.019956 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.007974 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009113 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.010638 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.012754 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.012949 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.015501 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.006790 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.006744 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.012157 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020364 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.022678 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.019956 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.007345 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013417 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.014620 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.014565 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.010392 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.011282 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.016777 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.018629 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.010319 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.011219 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.009481 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.010557 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.006752 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.008217 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007380 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.008874 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.008115 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.009304 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.007345 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013417 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.014620 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.014565 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.010392 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.011282 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007214 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.008783 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009113 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.012754 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.015501 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.013689 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.022961 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.025969 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.023373 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.008673 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.009743 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.006239 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.007015 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006790 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.018794 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.008398 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.007974 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.010638 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.007221 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.016220 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008484 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.012949 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.197605 Printed all double excitations greater than 0.006172 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9128539415 Total MP2 energy: -107.2222166085 Total CC2 energy: -107.2257716774 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2400946 | 6.53331 | 52694.672 | 92.63 | | ^1A1 | 2 | 0.3221970 | 8.76743 | 70714.064 | 92.66 | | ^1A1 | 3 | 0.3297536 | 8.97305 | 72372.557 | 93.25 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2393306 | 6.51252 | 52527.004 | 97.05 | | ^3A1 | 2 | 0.3195110 | 8.69434 | 70124.552 | 97.14 | | ^3A1 | 3 | 0.3235602 | 8.80452 | 71013.265 | 97.68 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2608257 | 7.09743 | 57244.631 | 92.86 | | ^1B1 | 2 | 0.3106075 | 8.45206 | 68170.462 | 92.64 | | ^1B1 | 3 | 0.3427066 | 9.32552 | 75215.406 | 93.03 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2598552 | 7.07102 | 57031.618 | 97.48 | | ^3B1 | 2 | 0.3094760 | 8.42127 | 67922.126 | 97.12 | | ^3B1 | 3 | 0.3405032 | 9.26556 | 74731.816 | 97.44 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2608257 | 7.09743 | 57244.631 | 92.86 | | ^1B2 | 2 | 0.3106075 | 8.45206 | 68170.462 | 92.64 | | ^1B2 | 3 | 0.3427066 | 9.32552 | 75215.406 | 93.03 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2598552 | 7.07102 | 57031.618 | 97.48 | | ^3B2 | 2 | 0.3094760 | 8.42127 | 67922.126 | 97.12 | | ^3B2 | 3 | 0.3405032 | 9.26556 | 74731.816 | 97.44 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3297535 | 8.97305 | 72372.519 | 92.94 | | ^1A2 | 2 | 0.3309904 | 9.00671 | 72643.996 | 93.16 | | ^1A2 | 3 | 0.4077789 | 11.09623 | 89497.119 | 92.84 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3277405 | 8.91827 | 71930.729 | 97.59 | | ^3A2 | 2 | 0.3306694 | 8.99797 | 72573.539 | 97.46 | | ^3A2 | 3 | 0.4060555 | 11.04933 | 89118.889 | 97.40 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9856770844 2 ^1A1 -106.9035746933 3 ^1A1 -106.8960180421 1 ^3A1 -106.9864410372 2 ^3A1 -106.9062607043 3 ^3A1 -106.9022114331 1 ^1B1 -106.9649459447 2 ^1B1 -106.9151641942 3 ^1B1 -106.8830650670 1 ^3B1 -106.9659165021 2 ^3B1 -106.9162956977 3 ^3B1 -106.8852684684 1 ^1B2 -106.9649459447 2 ^1B2 -106.9151641942 3 ^1B2 -106.8830650670 1 ^3B2 -106.9659165021 2 ^3B2 -106.9162956977 3 ^3B2 -106.8852684684 1 ^1A2 -106.8960182155 2 ^1A2 -106.8947812730 3 ^1A2 -106.8179927962 1 ^3A2 -106.8980311561 2 ^3A2 -106.8951023021 3 ^3A2 -106.8197161390 Total SCF energy: -106.9128539415 Total RSTAR energy: -107.2257716774 Total CCSD energy: -107.2232452916 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2785548 | 7.57986 | 61135.720 | 95.46 | | ^1A1 | 2 | 0.3567374 | 9.70732 | 78294.801 | 95.52 | | ^1A1 | 3 | 0.3615713 | 9.83886 | 79355.723 | 95.57 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2767143 | 7.52978 | 60731.759 | 98.37 | | ^3A1 | 2 | 0.3458091 | 9.40994 | 75896.314 | 98.70 | | ^3A1 | 3 | 0.3578772 | 9.73833 | 78544.965 | 98.44 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2897893 | 7.88557 | 63601.395 | 95.32 | | ^1B1 | 2 | 0.3476777 | 9.46079 | 76306.425 | 95.54 | | ^1B1 | 3 | 0.3722469 | 10.12935 | 81698.745 | 95.53 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2865009 | 7.79609 | 62879.683 | 98.49 | | ^3B1 | 2 | 0.3453771 | 9.39819 | 75801.513 | 98.46 | | ^3B1 | 3 | 0.3690052 | 10.04114 | 80987.280 | 98.53 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2897893 | 7.88557 | 63601.395 | 95.32 | | ^1B2 | 2 | 0.3476777 | 9.46079 | 76306.425 | 95.54 | | ^1B2 | 3 | 0.3722469 | 10.12935 | 81698.745 | 95.53 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2865009 | 7.79609 | 62879.683 | 98.49 | | ^3B2 | 2 | 0.3453771 | 9.39819 | 75801.513 | 98.46 | | ^3B2 | 3 | 0.3690052 | 10.04114 | 80987.280 | 98.53 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3567367 | 9.70730 | 78294.650 | 95.35 | | ^1A2 | 2 | 0.3581080 | 9.74461 | 78595.615 | 95.59 | | ^1A2 | 3 | 0.4384572 | 11.93103 | 96230.236 | 95.44 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3528685 | 9.60204 | 77445.688 | 98.60 | | ^3A2 | 2 | 0.3575649 | 9.72984 | 78476.428 | 98.52 | | ^3A2 | 3 | 0.4362832 | 11.87187 | 95753.097 | 98.52 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9446904535 2 ^1A1 -106.8665079274 3 ^1A1 -106.8616740095 1 ^3A1 -106.9465310329 2 ^3A1 -106.8774362356 3 ^3A1 -106.8653680948 1 ^1B1 -106.9334560095 2 ^1B1 -106.8755676321 3 ^1B1 -106.8509984185 1 ^3B1 -106.9367443743 2 ^3B1 -106.8778681832 3 ^3B1 -106.8542400897 1 ^1B2 -106.9334560095 2 ^1B2 -106.8755676321 3 ^1B2 -106.8509984185 1 ^3B2 -106.9367443743 2 ^3B2 -106.8778681832 3 ^3B2 -106.8542400897 1 ^1A2 -106.8665086146 2 ^1A2 -106.8651373171 3 ^1A2 -106.7847880721 1 ^3A2 -106.8703767679 2 ^3A2 -106.8656803742 3 ^3A2 -106.7869620750 Total SCF energy: -106.9128539415 Total RSTAR energy: -107.2232452916 Total CC3 energy: -107.2315907224 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2752872 | 7.49095 | 60418.554 | 91.80 | | ^1A1 | 2 | 0.3569955 | 9.71434 | 78351.454 | 92.86 | | ^1A1 | 3 | 0.3596945 | 9.78779 | 78943.826 | 92.07 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2738532 | 7.45193 | 60103.834 | 96.76 | | ^3A1 | 2 | 0.3476920 | 9.46118 | 76309.571 | 97.79 | | ^3A1 | 3 | 0.3566416 | 9.70471 | 78273.782 | 96.94 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2888426 | 7.85981 | 63393.617 | 92.21 | | ^1B1 | 2 | 0.3457806 | 9.40917 | 75890.077 | 92.10 | | ^1B1 | 3 | 0.3725307 | 10.13708 | 81761.035 | 92.56 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2865413 | 7.79719 | 62888.547 | 97.33 | | ^3B1 | 2 | 0.3439678 | 9.35984 | 75492.215 | 97.08 | | ^3B1 | 3 | 0.3697052 | 10.06019 | 81140.908 | 97.39 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2888426 | 7.85981 | 63393.617 | 92.21 | | ^1B2 | 2 | 0.3457806 | 9.40917 | 75890.077 | 92.10 | | ^1B2 | 3 | 0.3725307 | 10.13708 | 81761.035 | 92.56 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2865413 | 7.79719 | 62888.547 | 97.33 | | ^3B2 | 2 | 0.3439678 | 9.35984 | 75492.215 | 97.08 | | ^3B2 | 3 | 0.3697052 | 10.06019 | 81140.908 | 97.39 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3569953 | 9.71434 | 78351.414 | 92.53 | | ^1A2 | 2 | 0.3584294 | 9.75336 | 78666.168 | 92.74 | | ^1A2 | 3 | 0.4383903 | 11.92921 | 96215.552 | 92.40 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3538594 | 9.62901 | 77663.171 | 97.62 | | ^3A2 | 2 | 0.3580547 | 9.74316 | 78583.923 | 97.50 | | ^3A2 | 3 | 0.4365683 | 11.87963 | 95815.668 | 97.34 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9563035325 2 ^1A1 -106.8745952253 3 ^1A1 -106.8718961797 1 ^3A1 -106.9577375040 2 ^3A1 -106.8838987290 3 ^3A1 -106.8749491263 1 ^1B1 -106.9427481493 2 ^1B1 -106.8858100871 3 ^1B1 -106.8590600331 1 ^3B1 -106.9450494144 2 ^3B1 -106.8876228778 3 ^3B1 -106.8618855377 1 ^1B2 -106.9427481493 2 ^1B2 -106.8858100871 3 ^1B2 -106.8590600331 1 ^3B2 -106.9450494144 2 ^3B2 -106.8876228778 3 ^3B2 -106.8618855377 1 ^1A2 -106.8745954075 2 ^1A2 -106.8731612842 3 ^1A2 -106.7932004057 1 ^3A2 -106.8777312750 2 ^3A2 -106.8735360212 3 ^3A2 -106.7950224121 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 14814.533 1491.058 Date and time (Linux) : Wed Oct 9 17:12:59 2019 Host name : nazare076.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 hours 6 minutes 56 seconds Total wall time used in DALTON: 24 minutes 51 seconds Date and time (Linux) : Wed Oct 9 17:12:59 2019 Host name : nazare076.cluster