************************************************************************ *************** 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 16:48:04 2019 Host name : nazare065.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 2.200 ******************************************************************* *********** 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 0.59333316 Isotope 1 3 : 0.00000000 0.00000000 -1.60666684 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 -1.6066668363 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5933331637 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 : 1.164190 0.000000 Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.164190 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 6.944495 0.000000 1.000000 0.000000 IC 6.944495 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 72774.05 MHz ( 2.427481 cm-1) @ Nuclear repulsion energy : 12.272727272727 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 0.51999796 1.32170291 4.40872634 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 1.07 seconds Total CPU time used in HERMIT: 1.11 seconds Total wall time used in HERMIT: 0.20 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 -26.383339 -2.600237 -1.544705 -0.675760 -0.180168 -0.104991 Huckel EWMO eigenvalues for symmetry : 2 -0.740306 -0.119694 Huckel EWMO eigenvalues for symmetry : 3 -0.740306 -0.119694 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:48:04 2019 Host name : nazare065.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.35 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -106.738767343 1.86D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.968109 @ MULPOP Li 0.81; F -0.81; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.855381814 7.53D-01 -1.17D-01 4 1 1 0 Virial theorem: -V/T = 2.003234 @ MULPOP Li 0.33; F -0.33; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.876093977 1.52D-01 -2.07D-02 4 1 1 0 Virial theorem: -V/T = 1.990765 @ MULPOP Li 0.37; F -0.37; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -106.878383983 3.25D-02 -2.29D-03 4 1 1 0 Virial theorem: -V/T = 1.992536 @ MULPOP Li 0.34; F -0.34; ----------------------------------------------------------------------------- @ 5 -106.878612272 7.95D-03 -2.28D-04 4 1 1 0 Virial theorem: -V/T = 1.992440 @ MULPOP Li 0.34; F -0.34; ----------------------------------------------------------------------------- @ 6 -106.878628229 1.59D-03 -1.60D-05 4 1 1 0 Virial theorem: -V/T = 1.992462 @ MULPOP Li 0.34; F -0.34; ----------------------------------------------------------------------------- @ 7 -106.878628781 2.46D-04 -5.52D-07 4 1 1 0 Virial theorem: -V/T = 1.992469 @ MULPOP Li 0.34; F -0.34; ----------------------------------------------------------------------------- @ 8 -106.878628789 3.31D-05 -7.98D-09 4 1 1 0 Virial theorem: -V/T = 1.992468 @ MULPOP Li 0.34; F -0.34; ----------------------------------------------------------------------------- @ 9 -106.878628789 6.01D-06 -1.58D-10 4 1 1 0 Virial theorem: -V/T = 1.992468 @ MULPOP Li 0.34; F -0.34; ----------------------------------------------------------------------------- @ 10 -106.878628789 1.05D-06 -5.16D-12 4 1 1 0 Virial theorem: -V/T = 1.992468 @ MULPOP Li 0.34; F -0.34; ----------------------------------------------------------------------------- @ 11 -106.878628789 3.39D-07 -9.95D-14 4 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -106.878628789127 3.39D-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 -26.12919728 -2.40366426 -1.41497697 -0.53328457 0.00818864 0.06049063 0.11497786 0.19306913 0.23756167 0.30437048 0.39190036 0.57676137 0.74704348 0.75111089 0.77125620 0.99679869 1.16241593 1.32258425 1.61120343 2.23699080 2.57411623 3.35400903 3.94929333 4.79382791 2 B1 -0.53110057 0.04160535 0.14941906 0.27601399 0.42002416 0.73664117 0.77431723 0.92850583 1.01659764 1.36300376 2.82108811 4.41627138 7.49598844 7.50850263 9.20054378 9.49826781 3 B2 -0.53110057 0.04160535 0.14941906 0.27601399 0.42002416 0.73664117 0.77431723 0.92850583 1.01659764 1.36300376 2.82108811 4.41627138 7.49598844 7.50850263 9.20054378 9.49826781 4 A2 0.23756167 0.74704348 0.77125620 2.57411623 7.49224361 9.12236099 E(LUMO) : 0.00818864 au (symmetry 1) - E(HOMO) : -0.53110057 au (symmetry 3) ------------------------------------------ gap : 0.53928920 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.577 0.081 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.878628789127 @ Nuclear repulsion: 12.272727272727 @ Electronic energy: -119.151356061854 @ Final gradient norm: 0.000000338995 Date and time (Linux) : Wed Oct 9 16:48:04 2019 Host name : nazare065.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 -0.0001 0.9734 0.1392 -0.0481 0.0300 0.0066 0.0486 2 Li :s 0.0003 0.0137 -0.4548 0.8142 -0.2292 -0.1730 0.8537 3 Li :s 0.0034 -0.0281 0.0679 -0.1686 0.4878 0.2088 0.9071 4 Li :s 0.0001 -0.0083 0.2206 -0.3995 -1.2127 -0.7756 -2.7780 5 Li :pz 0.0049 -0.0910 -0.5406 1.3517 0.1464 -0.4086 -0.8303 6 Li :pz -0.0028 0.0477 0.2817 -0.7604 -0.0127 0.9950 -0.4002 7 Li :pz -0.0019 0.0350 0.2071 -0.5144 0.4264 -1.1164 0.8036 8 Li :dxx -0.0003 0.0025 0.0233 -0.0410 -0.0213 0.0128 -0.0298 9 Li :dyy -0.0003 0.0025 0.0233 -0.0410 -0.0213 0.0128 -0.0298 10 Li :dzz 0.0001 -0.0008 -0.0189 0.0595 -0.0272 -0.0387 -0.0922 11 Li :dxx -0.0005 0.0019 0.0219 -0.0317 0.0823 0.0320 0.3023 12 Li :dyy -0.0005 0.0019 0.0219 -0.0317 0.0823 0.0320 0.3023 13 Li :dzz -0.0003 0.0030 0.0244 -0.0736 0.0575 0.1564 0.4676 14 Li :fxxz 0.0001 0.0017 0.0081 -0.0191 0.0031 -0.0270 0.0223 15 Li :fyyz 0.0001 0.0017 0.0081 -0.0191 0.0031 -0.0270 0.0223 16 Li :fzzz 0.0001 0.0013 -0.0011 -0.0003 0.0023 -0.0270 0.0250 17 F :s 0.9945 -0.0024 0.0072 0.0050 -0.0004 -0.0058 -0.0080 18 F :s -0.0182 0.1137 -0.9433 -0.0225 0.0258 0.0338 -0.0241 19 F :s 0.0071 -0.0034 -0.0150 0.0315 -0.0037 0.0048 -0.0029 20 F :s -0.0028 0.0053 0.1535 -0.4267 0.0584 0.1147 0.1942 21 F :pz -0.0005 -0.0657 0.0299 -0.9555 0.0081 0.0290 0.0081 22 F :pz 0.0000 0.0005 0.0283 -0.0203 0.0029 0.0240 0.0074 23 F :pz 0.0009 0.0074 -0.0259 0.0381 -0.0112 -0.0588 -0.1262 27 F :dxx 0.0030 -0.0029 -0.0127 0.0223 -0.0042 0.0005 -0.0053 28 F :dyy 0.0030 -0.0029 -0.0127 0.0223 -0.0042 0.0005 -0.0053 29 F :dzz 0.0029 0.0034 -0.0196 0.0350 -0.0014 0.0038 -0.0009 Orbital 8 9 10 11 12 13 14 1 Li :s 0.0853 -0.0000 -0.0521 -0.1199 0.1798 -0.0000 0.0105 2 Li :s 0.7677 -0.0000 -0.0326 0.4241 0.5052 -0.0000 0.1393 3 Li :s 0.4979 0.0000 -0.2856 0.2460 -0.6843 0.0000 -0.6747 4 Li :s -1.4951 -0.0000 -0.4739 1.7043 -1.1244 0.0000 -0.2669 5 Li :pz -0.8422 0.0000 -1.7194 -0.5336 -2.0369 -0.0000 0.1073 6 Li :pz 1.9279 -0.0000 2.5468 1.1360 2.5211 -0.0000 0.4903 7 Li :pz -0.4165 -0.0000 0.0514 -0.0869 0.3368 0.0000 -0.2020 8 Li :dxx -0.0940 -0.1276 0.1647 0.0903 -0.3822 0.5945 0.1766 9 Li :dyy -0.0940 0.1276 0.1647 0.0903 -0.3822 -0.5945 0.1766 10 Li :dzz -0.0307 0.0000 -0.1447 0.3657 0.0608 0.0000 -0.1563 11 Li :dxx 0.4052 0.5855 -0.1091 -0.6704 0.5471 -0.3793 -0.0051 12 Li :dyy 0.4052 -0.5855 -0.1091 -0.6704 0.5471 0.3793 -0.0051 13 Li :dzz -0.2195 -0.0000 0.8640 -0.8910 0.0505 0.0000 0.4210 14 Li :fxxz -0.0861 -0.0208 -0.0511 -0.1169 -0.2434 -0.2907 -0.4844 15 Li :fyyz -0.0861 0.0208 -0.0511 -0.1169 -0.2434 0.2907 -0.4844 16 Li :fzzz -0.0929 0.0000 -0.0796 -0.1090 -0.2866 0.0000 0.2220 17 F :s -0.0089 -0.0000 -0.0331 0.0186 -0.0144 0.0000 -0.0036 18 F :s -0.1291 0.0000 -0.2692 0.1177 0.1628 0.0000 0.0487 19 F :s -0.0520 0.0000 0.1025 0.0075 -0.1172 0.0000 -0.0891 20 F :s 0.3545 -0.0000 -0.2964 -0.4625 1.3008 -0.0000 0.0811 21 F :pz 0.0131 -0.0000 -0.2079 0.0130 -0.1980 0.0000 -0.1170 22 F :pz 0.0756 0.0000 0.1201 -0.0301 0.1301 -0.0000 0.0699 23 F :pz 0.0068 -0.0000 -0.3954 0.3261 -0.0193 0.0000 -0.4708 24 F :dxx -0.0039 -0.0001 0.0131 -0.0016 -0.0100 -0.0012 -0.0080 25 F :dyy -0.0039 0.0001 0.0131 -0.0016 -0.0100 0.0012 -0.0080 26 F :dzz -0.0040 -0.0000 0.0108 0.0001 -0.0062 -0.0000 -0.0065 27 F :dxx -0.0365 0.0071 0.0684 0.0141 -0.0969 0.0086 -0.0798 28 F :dyy -0.0365 -0.0071 0.0684 0.0141 -0.0969 -0.0086 -0.0798 29 F :dzz -0.0489 0.0000 0.0837 -0.0017 -0.0951 0.0000 -0.0521 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.4860 -0.2055 -0.0831 0.5832 -3.5277 0.2716 0.0000 2 Li :px 0.1987 0.5616 1.8752 -1.3191 3.7052 -0.1867 -0.0000 3 Li :px 0.1950 -1.1703 -1.0038 0.1746 0.7262 -0.0933 -0.0000 4 Li :dxz -0.0343 -0.0187 0.0392 0.2913 0.2690 -0.5836 0.0000 5 Li :dxz -0.0184 0.1042 -0.3977 -1.1405 -0.3816 0.5676 -0.0000 6 Li :fxxx 0.0073 -0.0198 -0.0662 0.0397 -0.2121 -0.1231 -0.2041 7 Li :fxyy 0.0073 -0.0198 -0.0662 0.0397 -0.2121 -0.1231 0.6124 8 Li :fxzz -0.0017 -0.0199 -0.0695 0.0965 -0.1754 0.6571 -0.0000 9 F :px -0.8915 0.0628 -0.1275 0.2404 0.2594 0.0273 0.0000 10 F :px -0.0252 0.0075 -0.0285 -0.1442 -0.1023 -0.0223 -0.0000 11 F :px -0.0240 0.0104 -0.0040 0.1019 0.1571 -0.4468 -0.0000 13 F :dxz 0.0211 -0.0015 0.0060 0.0055 0.0285 0.0262 -0.0000 14 F :fxxx 0.0016 -0.0006 0.0021 0.0109 0.0077 0.0025 -0.0001 15 F :fxyy 0.0016 -0.0006 0.0021 0.0109 0.0077 0.0025 0.0002 16 F :fxzz -0.0008 -0.0005 0.0014 0.0117 0.0069 0.0027 0.0000 Orbital 8 9 10 11 1 Li :px 1.5564 -7.0426 -4.4162 -5.4854 2 Li :px 0.4972 2.9847 2.5566 2.8521 3 Li :px -0.9662 2.9077 1.6400 2.1120 4 Li :dxz -1.5698 -1.5774 -1.4976 -1.2824 5 Li :dxz 0.3893 0.3273 -0.3331 0.1768 6 Li :fxxx -0.2446 0.3695 0.0018 0.1226 7 Li :fxyy -0.2446 0.3695 0.0018 0.1226 8 Li :fxzz -0.9243 -0.4134 -0.8134 -0.3249 9 F :px 0.2264 0.3304 -0.1277 -0.3194 10 F :px 0.0123 0.1012 -1.6699 0.1173 11 F :px 1.2572 1.3564 3.8255 1.8832 12 F :dxz 0.0055 0.0195 0.0119 0.0023 13 F :dxz -0.0591 -0.0162 0.0656 -1.1524 14 F :fxxx -0.0028 -0.0085 0.1089 -0.0177 15 F :fxyy -0.0028 -0.0085 0.1089 -0.0177 16 F :fxzz -0.0016 -0.0081 0.1086 -0.0117 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.4860 -0.2055 -0.0831 0.5832 -3.5277 0.2716 -0.0000 2 Li :py 0.1987 0.5616 1.8752 -1.3191 3.7052 -0.1867 -0.0000 3 Li :py 0.1950 -1.1703 -1.0038 0.1746 0.7262 -0.0933 0.0000 4 Li :dyz -0.0343 -0.0187 0.0392 0.2913 0.2690 -0.5836 0.0000 5 Li :dyz -0.0184 0.1042 -0.3977 -1.1405 -0.3816 0.5676 -0.0000 6 Li :fxxy 0.0073 -0.0198 -0.0662 0.0397 -0.2121 -0.1231 0.6124 7 Li :fyyy 0.0073 -0.0198 -0.0662 0.0397 -0.2121 -0.1231 -0.2041 8 Li :fyzz -0.0017 -0.0199 -0.0695 0.0965 -0.1754 0.6571 -0.0000 9 F :py -0.8915 0.0628 -0.1275 0.2404 0.2594 0.0273 -0.0000 10 F :py -0.0252 0.0075 -0.0285 -0.1442 -0.1023 -0.0223 0.0000 11 F :py -0.0240 0.0104 -0.0040 0.1019 0.1571 -0.4468 0.0000 13 F :dyz 0.0211 -0.0015 0.0060 0.0055 0.0285 0.0262 0.0000 14 F :fxxy 0.0016 -0.0006 0.0021 0.0109 0.0077 0.0025 0.0002 15 F :fyyy 0.0016 -0.0006 0.0021 0.0109 0.0077 0.0025 -0.0001 16 F :fyzz -0.0008 -0.0005 0.0014 0.0117 0.0069 0.0027 0.0000 Orbital 8 9 10 11 1 Li :py 1.5564 -7.0426 -4.4162 -5.4854 2 Li :py 0.4972 2.9847 2.5566 2.8521 3 Li :py -0.9662 2.9077 1.6400 2.1120 4 Li :dyz -1.5698 -1.5774 -1.4976 -1.2824 5 Li :dyz 0.3893 0.3273 -0.3331 0.1768 6 Li :fxxy -0.2446 0.3695 0.0018 0.1226 7 Li :fyyy -0.2446 0.3695 0.0018 0.1226 8 Li :fyzz -0.9243 -0.4134 -0.8134 -0.3249 9 F :py 0.2264 0.3304 -0.1277 -0.3194 10 F :py 0.0123 0.1012 -1.6699 0.1173 11 F :py 1.2572 1.3564 3.8255 1.8832 12 F :dyz 0.0055 0.0195 0.0119 0.0023 13 F :dyz -0.0591 -0.0162 0.0656 -1.1524 14 F :fxxy -0.0028 -0.0085 0.1089 -0.0177 15 F :fyyy -0.0028 -0.0085 0.1089 -0.0177 16 F :fyzz -0.0016 -0.0081 0.1086 -0.0117 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :dxy -0.2551 -1.1890 0.8321 -0.3005 0.0633 0.1105 2 Li :dxy 1.1710 0.7587 -0.4835 0.1071 -0.0391 -0.0374 3 Li :fxyz -0.0417 0.5815 0.8165 -0.3036 0.0203 0.1147 4 F :dxy -0.0001 0.0023 0.0157 -0.0080 -0.0290 1.1709 5 F :dxy 0.0143 -0.0172 -0.0042 1.0725 0.0036 -0.6403 6 F :fxyz -0.0011 0.0014 0.0007 -0.0036 1.0008 0.0311 Total CPU time used in SIRIUS : 0.65 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 16:48:04 2019 Host name : nazare065.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 : -107.1875813568809122 Iter. 1: Coupled cluster CC2 energy : -107.1874462346247583 Iter. 2: Coupled cluster CC2 energy : -107.1903056788083433 Iter. 3: Coupled cluster CC2 energy : -107.1911684071690729 Iter. 4: Coupled cluster CC2 energy : -107.1910399930098947 Iter. 5: Coupled cluster CC2 energy : -107.1910274804281187 Iter. 6: Coupled cluster CC2 energy : -107.1910465547943829 Iter. 7: Coupled cluster CC2 energy : -107.1910481714377852 Iter. 8: Coupled cluster CC2 energy : -107.1910467242222182 Iter. 9: Coupled cluster CC2 energy : -107.1910468705175958 Iter. 10: Coupled cluster CC2 energy : -107.1910469147242395 Iter. 11: Coupled cluster CC2 energy : -107.1910469315623402 Iter. 12: Coupled cluster CC2 energy : -107.1910469317966630 CC2 energy converged to within 0.10D-07 is -107.191046931797 Final 2-norm of the CC vector function: 2.00255831D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.8786287891 Total MP2 energy: -107.1875813569 Total CC2 energy: -107.1910469318 +--------------------------------------------+ ! 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 0.2395951852 6.5197166398 2 0.3214968128 8.7483732957 3 0.3409432171 9.2775368736 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.951451746578613 @@ 1 2 -106.869550118985373 @@ 1 3 -106.850103714721328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7183 % Double Excitation Contribution : 7.2817 % ||T1||/||T2|| : 3.5683 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 | | 0.838082 | | 1 1 | 2 4 | 86 | | 0.297320 | | 1 1 | 3 4 | 87 | | -0.297428 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.065897 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.061697 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.060550 | | 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.062814 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.061697 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.060550 | | 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.062814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.192581 Printed all double excitations greater than 0.053969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7134 % Double Excitation Contribution : 7.2866 % ||T1||/||T2|| : 3.5671 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 | | 0.239461 | | 1 1 | 2 4 | 86 | | -0.838839 | | 1 1 | 3 4 | 87 | | -0.299000 | | 1 1 | 4 4 | 88 | | 0.197167 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.075938 | | 2 1 2 1 | 2 2 1 4 | 114 86 | 6527 | -0.056901 | | 2 1 2 1 | 3 2 1 4 | 115 86 | 6641 | 0.065873 | | 2 1 2 1 | 4 2 1 4 | 116 86 | 6756 | 0.055306 | | 3 1 3 1 | 2 2 1 4 | 129 86 | 8342 | -0.056901 | | 3 1 3 1 | 3 2 1 4 | 130 86 | 8471 | 0.065873 | | 3 1 3 1 | 4 2 1 4 | 131 86 | 8601 | 0.055306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.192576 Printed all double excitations greater than 0.053987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3647 % Double Excitation Contribution : 6.6353 % ||T1||/||T2|| : 3.7511 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 | | -0.607727 | | 2 2 | 2 1 | 114 | | 0.288716 | | 3 3 | 1 1 | 128 | | 0.607727 | | 3 3 | 2 1 | 129 | | -0.288716 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.061713 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.054449 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.061713 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.054449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.193251 Printed all double excitations greater than 0.051518 -------------------------- 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 0.2387906071 6.4978229557 2 0.3188837146 8.6772672752 3 0.3343957641 9.0993716161 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.952256324691007 @@ 1 2 -106.872163217235382 @@ 1 3 -106.856651167658825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1125 % Double Excitation Contribution (+/-): 1.0429 % / 1.8446 % ||T1||/||T2|| : 5.7994 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 | | 0.852140 | | 1 1 | 2 4 | 86 | | 0.313477 | | 1 1 | 3 4 | 87 | | -0.301157 | | 1 1 | 4 4 | 88 | | -0.201246 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 3 | 90 57 | (+) 4062 | -0.008445 | | 1 1 1 1 | 8 1 4 3 | 92 57 | (+) 4243 | 0.008411 | | 1 1 1 1 | 13 1 4 3 | 97 57 | (+) 4713 | -0.013975 | | 1 1 1 1 | 15 1 4 3 | 99 57 | (+) 4908 | 0.008453 | | 1 1 1 1 | 16 1 4 3 | 100 57 | (-) 5007 | -0.008090 | | 1 1 1 1 | 18 1 4 3 | 102 57 | (+) 5208 | -0.007395 | | 1 1 1 1 | 1 4 4 3 | 85 60 | (-) 3630 | -0.008185 | | 1 1 1 1 | 1 6 4 3 | 85 62 | (-) 3632 | -0.010478 | | 1 1 1 1 | 1 8 4 3 | 85 64 | (-) 3634 | 0.012288 | | 1 1 1 1 | 1 13 4 3 | 85 69 | (-) 3639 | -0.013018 | | 1 1 1 1 | 1 15 4 3 | 85 71 | (-) 3641 | 0.010492 | | 1 1 1 1 | 1 19 4 3 | 85 75 | (-) 3645 | 0.008462 | | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.010414 | | 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | -0.008187 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.032728 | | 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | 0.019312 | | 1 1 1 1 | 10 1 4 4 | 94 85 | (-) 4456 | 0.007064 | | 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | -0.023905 | | 1 1 1 1 | 13 1 4 4 | 97 85 | (-) 4741 | 0.014315 | | 1 1 1 1 | 14 1 4 4 | 98 85 | (-) 4838 | -0.015537 | | 1 1 1 1 | 15 1 4 4 | 99 85 | (-) 4936 | 0.019070 | | 1 1 1 1 | 16 1 4 4 | 100 85 | (-) 5035 | -0.012601 | | 1 1 1 1 | 20 1 4 4 | 104 85 | (-) 5441 | 0.007903 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.010820 | | 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | -0.008241 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.009569 | | 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.008822 | | 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | -0.007122 | | 2 1 2 1 | 10 1 1 3 | 122 57 | (-) 7438 | 0.008566 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.015801 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.018487 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.026969 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.031419 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.028021 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.030723 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.028310 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.031944 | | 2 1 2 1 | 7 1 1 4 | 119 85 | (+) 7106 | -0.013159 | | 2 1 2 1 | 7 1 1 4 | 119 85 | (-) 7106 | -0.015128 | | 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | -0.020161 | | 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | -0.021765 | | 2 1 2 1 | 9 1 1 4 | 121 85 | (+) 7345 | 0.022282 | | 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.023790 | | 2 1 2 1 | 11 1 1 4 | 123 85 | (+) 7588 | 0.007692 | | 2 1 2 1 | 11 1 1 4 | 123 85 | (-) 7588 | 0.007784 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | 0.007873 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | 0.010335 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | -0.009477 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | -0.010831 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | -0.008957 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | -0.010701 | | 2 1 2 1 | 8 2 1 4 | 120 86 | (+) 7226 | -0.006955 | | 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | -0.007509 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | 0.008039 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | 0.008555 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | -0.008815 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | -0.010971 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | 0.007929 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | 0.008631 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | 0.010622 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | 0.012477 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | 0.007973 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | 0.008448 | | 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | -0.007403 | | 3 1 3 1 | 10 1 1 3 | 137 57 | (-) 9373 | 0.008566 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.015801 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.018487 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.026969 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.031419 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.028021 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.030723 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.028310 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.031944 | | 3 1 3 1 | 7 1 1 4 | 134 85 | (+) 8996 | -0.013159 | | 3 1 3 1 | 7 1 1 4 | 134 85 | (-) 8996 | -0.015128 | | 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | -0.020161 | | 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | -0.021765 | | 3 1 3 1 | 9 1 1 4 | 136 85 | (+) 9265 | 0.022282 | | 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.023790 | | 3 1 3 1 | 11 1 1 4 | 138 85 | (+) 9538 | 0.007692 | | 3 1 3 1 | 11 1 1 4 | 138 85 | (-) 9538 | 0.007784 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | 0.007873 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | 0.010335 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | -0.009477 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | -0.010831 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | -0.008957 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | -0.010701 | | 3 1 3 1 | 8 2 1 4 | 135 86 | (+) 9131 | -0.006955 | | 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | -0.007509 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | 0.008039 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | 0.008555 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | -0.008815 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | -0.010971 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | 0.007929 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | 0.008631 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | 0.010622 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | 0.012477 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | 0.007973 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | 0.008448 | | 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | -0.007403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.197091 Printed all double excitations greater than 0.006797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1275 % Double Excitation Contribution (+/-): 1.0616 % / 1.8109 % ||T1||/||T2|| : 5.8149 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 | | 0.252473 | | 1 1 | 2 4 | 86 | | -0.842246 | | 1 1 | 3 4 | 87 | | -0.314631 | | 1 1 | 4 4 | 88 | | 0.203548 | | 1 1 | 6 4 | 90 | | 0.211417 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 4 3 | 90 58 | (+) 4063 | 0.007667 | | 1 1 1 1 | 8 2 4 3 | 92 58 | (+) 4244 | -0.008345 | | 1 1 1 1 | 13 2 4 3 | 97 58 | (+) 4714 | 0.013746 | | 1 1 1 1 | 15 2 4 3 | 99 58 | (+) 4909 | -0.007962 | | 1 1 1 1 | 16 2 4 3 | 100 58 | (-) 5008 | 0.008303 | | 1 1 1 1 | 18 2 4 3 | 102 58 | (+) 5209 | 0.007403 | | 1 1 1 1 | 2 4 4 3 | 86 60 | (-) 3715 | 0.008054 | | 1 1 1 1 | 2 6 4 3 | 86 62 | (-) 3717 | 0.010288 | | 1 1 1 1 | 2 8 4 3 | 86 64 | (-) 3719 | -0.011909 | | 1 1 1 1 | 2 13 4 3 | 86 69 | (-) 3724 | 0.012857 | | 1 1 1 1 | 2 15 4 3 | 86 71 | (-) 3726 | -0.009695 | | 1 1 1 1 | 2 19 4 3 | 86 75 | (-) 3730 | -0.008254 | | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.009828 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.011544 | | 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | -0.007614 | | 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.009063 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.033431 | | 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | -0.018560 | | 1 1 1 1 | 10 2 4 4 | 94 86 | (-) 4457 | -0.009009 | | 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | 0.022216 | | 1 1 1 1 | 13 2 4 4 | 97 86 | (-) 4742 | -0.017817 | | 1 1 1 1 | 14 2 4 4 | 98 86 | (-) 4839 | 0.016415 | | 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | -0.017847 | | 1 1 1 1 | 16 2 4 4 | 100 86 | (-) 5036 | 0.010949 | | 1 1 1 1 | 20 2 4 4 | 104 86 | (-) 5442 | -0.007818 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.011592 | | 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.008417 | | 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | 0.007152 | | 2 1 2 1 | 10 2 1 3 | 122 58 | (-) 7439 | -0.008561 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.009782 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.010807 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.010309 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.009914 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.009680 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.010463 | | 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | -0.006821 | | 2 1 2 1 | 9 1 1 4 | 121 85 | (+) 7345 | 0.007024 | | 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.007466 | | 2 1 2 1 | 1 2 1 4 | 113 86 | (+) 6414 | 0.016397 | | 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | 0.017490 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | -0.026328 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | -0.028392 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | 0.029211 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | 0.032848 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | 0.025072 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | 0.027626 | | 2 1 2 1 | 7 2 1 4 | 119 86 | (+) 7107 | 0.014539 | | 2 1 2 1 | 7 2 1 4 | 119 86 | (-) 7107 | 0.016627 | | 2 1 2 1 | 8 2 1 4 | 120 86 | (+) 7226 | 0.017526 | | 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | 0.019412 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | -0.023660 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | -0.025065 | | 2 1 2 1 | 11 2 1 4 | 123 86 | (+) 7589 | -0.007610 | | 2 1 2 1 | 11 2 1 4 | 123 86 | (-) 7589 | -0.007681 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | -0.009628 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | -0.010608 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | 0.011005 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | 0.011407 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | 0.009763 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | 0.010638 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | 0.006791 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | 0.007368 | | 2 1 2 1 | 9 3 1 4 | 121 87 | (+) 7347 | -0.008550 | | 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | -0.009046 | | 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | -0.006878 | | 3 1 3 1 | 10 2 1 3 | 137 58 | (-) 9374 | -0.008561 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.009782 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.010807 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.010309 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.009914 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.009680 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.010463 | | 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | -0.006821 | | 3 1 3 1 | 9 1 1 4 | 136 85 | (+) 9265 | 0.007024 | | 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.007466 | | 3 1 3 1 | 1 2 1 4 | 128 86 | (+) 8214 | 0.016397 | | 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | 0.017490 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | -0.026328 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | -0.028392 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | 0.029211 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | 0.032848 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | 0.025072 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | 0.027626 | | 3 1 3 1 | 7 2 1 4 | 134 86 | (+) 8997 | 0.014539 | | 3 1 3 1 | 7 2 1 4 | 134 86 | (-) 8997 | 0.016627 | | 3 1 3 1 | 8 2 1 4 | 135 86 | (+) 9131 | 0.017526 | | 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | 0.019412 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | -0.023660 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | -0.025065 | | 3 1 3 1 | 11 2 1 4 | 138 86 | (+) 9539 | -0.007610 | | 3 1 3 1 | 11 2 1 4 | 138 86 | (-) 9539 | -0.007681 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | -0.009628 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | -0.010608 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | 0.011005 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | 0.011407 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | 0.009763 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | 0.010638 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | 0.006791 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | 0.007368 | | 3 1 3 1 | 9 3 1 4 | 136 87 | (+) 9267 | -0.008550 | | 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | -0.009046 | | 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | -0.006878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.197107 Printed all double excitations greater than 0.006779 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7619 % Double Excitation Contribution (+/-): 0.8770 % / 1.3611 % ||T1||/||T2|| : 6.6092 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 | | 0.591422 | | 2 2 | 2 1 | 114 | | -0.326548 | | 3 3 | 1 1 | 128 | | 0.591422 | | 3 3 | 2 1 | 129 | | -0.326548 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.006461 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (+) 6392 | -0.007186 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.007418 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | 0.006753 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.009339 | | 2 1 2 1 | 1 15 1 3 | 113 71 | (-) 6399 | 0.006375 | | 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | 0.009118 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.018615 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.020069 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | -0.008069 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | 0.008518 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.010643 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.010926 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.011554 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.011935 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (+) 6537 | 0.006241 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | -0.006313 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | 0.008508 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | -0.009082 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.009054 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.010005 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.009758 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.010102 | | 2 1 2 1 | 1 16 1 4 | 113 100 | (-) 6428 | 0.006163 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.006461 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (+) 8192 | -0.007186 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.007418 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | 0.006753 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.009339 | | 3 1 3 1 | 1 15 1 3 | 128 71 | (-) 8199 | 0.006375 | | 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | 0.009118 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.018615 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.020069 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | -0.008069 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.008518 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.010643 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.010926 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.011554 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.011935 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (+) 8352 | 0.006241 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | -0.006313 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | 0.008508 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | -0.009082 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.009054 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.010005 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.009758 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.010102 | | 3 1 3 1 | 1 16 1 4 | 128 100 | (-) 8228 | 0.006163 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.016892 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.023500 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.021741 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.010756 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.015385 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.018964 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.008841 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.010135 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.008799 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.009449 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.023129 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.023851 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.014612 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.020955 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.020387 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.018624 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.018743 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.008859 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.009699 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.011741 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.013326 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.014835 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.016611 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.023851 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.014612 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.018137 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.010181 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.007627 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.011101 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.008686 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | 0.006105 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | 0.007605 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.006511 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.008175 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.020955 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.020387 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.010181 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.007627 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.018624 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.018743 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.011101 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.008686 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.008859 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.009699 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.011741 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.013326 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | 0.006105 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | -0.007605 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.014835 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.016611 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.006511 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.008175 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.016892 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.023500 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.021741 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.010756 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.015385 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.018964 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.008841 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.010135 | | 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.008799 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.009449 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006159 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.006720 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.006720 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006159 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.006720 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.006720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.197749 Printed all double excitations greater than 0.005984 ******************************************************************************* -------------------------- 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 0.2713266085 7.3831725909 2 0.3108755005 8.4593526845 3 0.3529518372 9.6043080488 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.919720323275683 @@ 2 2 -106.880171431337743 @@ 2 3 -106.838095094626595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0162 % Double Excitation Contribution : 6.9838 % ||T1||/||T2|| : 3.6495 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 | | 0.838805 | | 1 2 | 2 1 | 62 | | 0.306787 | | 1 2 | 3 1 | 63 | | -0.286865 | | 1 2 | 4 1 | 64 | | -0.197930 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 8 4 4 | 56 92 | 8610 | 0.054232 | | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.059953 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.058221 | | 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.059980 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.072318 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.067403 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.070468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.192890 Printed all double excitations greater than 0.052854 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7003 % Double Excitation Contribution : 7.2997 % ||T1||/||T2|| : 3.5636 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 | | 0.860749 | | 2 1 | 2 4 | 47 | | -0.399460 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.064447 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.067485 | | 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.061530 | | 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.062198 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.066264 | | 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.060729 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.071240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.192562 Printed all double excitations greater than 0.054036 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1538 % Double Excitation Contribution : 6.8462 % ||T1||/||T2|| : 3.6887 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 | | -0.252919 | | 1 2 | 2 1 | 62 | | 0.834254 | | 1 2 | 3 1 | 63 | | 0.305444 | | 1 2 | 4 1 | 64 | | -0.202201 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 10 1 4 | 10 94 | 8752 | 0.060374 | | 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.063353 | | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.075137 | | 2 1 1 1 | 6 10 3 4 | 36 94 | 8778 | -0.060156 | | 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.054483 | | 2 1 1 1 | 4 10 4 4 | 49 94 | 8791 | 0.054744 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.063393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.193032 Printed all double excitations greater than 0.052330 ******************************************************************************* -------------------------- 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 0.2701807828 7.3519930870 2 0.3097461104 8.4286204189 3 0.3508157251 9.5461814827 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.920866148993625 @@ 2 2 -106.881300821349626 @@ 2 3 -106.840231206692607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5480 % Double Excitation Contribution (+/-): 0.7665 % / 1.6855 % ||T1||/||T2|| : 6.3073 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 | | 0.849604 | | 1 2 | 2 1 | 62 | | 0.327803 | | 1 2 | 3 1 | 63 | | -0.287464 | | 1 2 | 4 1 | 64 | | -0.218504 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.032408 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.033546 | | 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.033424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.197533 Printed all double excitations greater than 0.031318 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1480 % Double Excitation Contribution (+/-): 1.0028 % / 1.8492 % ||T1||/||T2|| : 5.8363 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 | | 0.872943 | | 2 1 | 2 4 | 47 | | -0.419628 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.033802 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.036031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.197127 Printed all double excitations greater than 0.033776 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4822 % Double Excitation Contribution (+/-): 0.7958 % / 1.7220 % ||T1||/||T2|| : 6.2223 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 | | -0.284629 | | 1 2 | 2 1 | 62 | | 0.834893 | | 1 2 | 3 1 | 63 | | 0.310868 | | 1 2 | 4 1 | 64 | | -0.224207 | | 1 2 | 6 1 | 66 | | -0.202775 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.034576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197466 Printed all double excitations greater than 0.031735 ******************************************************************************* -------------------------- 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 0.2713266085 7.3831725908 2 0.3108755005 8.4593526845 3 0.3529518372 9.6043080488 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.919720323275698 @@ 3 2 -106.880171431337743 @@ 3 3 -106.838095094626610 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0162 % Double Excitation Contribution : 6.9838 % ||T1||/||T2|| : 3.6495 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 | | 0.838805 | | 1 3 | 2 1 | 68 | | 0.306787 | | 1 3 | 3 1 | 69 | | -0.286865 | | 1 3 | 4 1 | 70 | | -0.197930 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.072318 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.067403 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.070468 | | 4 1 2 1 | 2 17 1 4 | 62 101 | 9462 | 0.054232 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.059953 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.058221 | | 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.059980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.192890 Printed all double excitations greater than 0.052854 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7003 % Double Excitation Contribution : 7.2997 % ||T1||/||T2|| : 3.5636 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 | | 0.860749 | | 3 1 | 2 4 | 47 | | -0.399460 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.062198 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.066264 | | 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.060729 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.064447 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.067485 | | 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.061530 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.071240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.192562 Printed all double excitations greater than 0.054036 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1538 % Double Excitation Contribution : 6.8462 % ||T1||/||T2|| : 3.6887 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 | | -0.252919 | | 1 3 | 2 1 | 68 | | 0.834254 | | 1 3 | 3 1 | 69 | | 0.305444 | | 1 3 | 4 1 | 70 | | -0.202201 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 19 2 4 | 16 103 | 9604 | 0.060374 | | 3 1 1 1 | 10 19 3 4 | 40 103 | 9628 | 0.054744 | | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.063393 | | 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.063353 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.075137 | | 3 1 1 1 | 12 19 4 4 | 57 103 | 9645 | -0.060156 | | 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.054483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.193032 Printed all double excitations greater than 0.052330 ******************************************************************************* -------------------------- 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 0.2701807828 7.3519930870 2 0.3097461104 8.4286204189 3 0.3508157251 9.5461814827 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.920866148993639 @@ 3 2 -106.881300821349626 @@ 3 3 -106.840231206692607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5480 % Double Excitation Contribution (+/-): 0.7665 % / 1.6855 % ||T1||/||T2|| : 6.3073 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 | | 0.849604 | | 1 3 | 2 1 | 68 | | 0.327803 | | 1 3 | 3 1 | 69 | | -0.287464 | | 1 3 | 4 1 | 70 | | -0.218504 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.032408 | | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.033546 | | 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.033424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.197533 Printed all double excitations greater than 0.031318 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1480 % Double Excitation Contribution (+/-): 1.0028 % / 1.8492 % ||T1||/||T2|| : 5.8363 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 | | 0.872943 | | 3 1 | 2 4 | 47 | | -0.419628 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.033802 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.036031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.197127 Printed all double excitations greater than 0.033776 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4822 % Double Excitation Contribution (+/-): 0.7958 % / 1.7220 % ||T1||/||T2|| : 6.2223 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 | | -0.284629 | | 1 3 | 2 1 | 68 | | 0.834893 | | 1 3 | 3 1 | 69 | | 0.310868 | | 1 3 | 4 1 | 70 | | -0.224207 | | 1 3 | 6 1 | 72 | | -0.202775 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.034576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197466 Printed all double excitations greater than 0.031735 ******************************************************************************* -------------------------- 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. 26 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3409430680 9.2775328172 2 0.3421833126 9.3112815898 3 0.4196164756 11.4183451386 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.850103863790480 @@ 4 2 -106.848863619180605 @@ 4 3 -106.771430456188341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0733 % Double Excitation Contribution : 6.9267 % ||T1||/||T2|| : 3.6656 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 | | 0.606771 | | 2 3 | 2 1 | 41 | | -0.288259 | | 3 2 | 1 1 | 25 | | 0.606783 | | 3 2 | 2 1 | 26 | | -0.288265 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.012680 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.012680 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.013804 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.013477 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.013477 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.013803 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | 0.010866 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.013475 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.015467 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.019332 | | 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.013165 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.032151 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.049519 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.051743 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.046807 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.021564 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.030880 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.038331 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.015404 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.014272 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.021010 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.017665 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.020319 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.012660 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.013429 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.016094 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.041822 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.022883 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.024774 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.018918 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.020708 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.020850 | | 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | -0.012727 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.021564 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.030880 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.038330 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.014273 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.021010 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.017665 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.020319 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.012660 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.013429 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.016094 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.028931 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.044030 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.045880 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.040996 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.020038 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.026881 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.033677 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.011525 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.010866 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.013475 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.028933 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.044027 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.045878 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.040996 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.015408 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.022658 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.020131 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.022123 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.014396 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.015576 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.041824 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.022882 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.024774 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.018918 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.020708 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.020851 | | 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | -0.012728 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.015408 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.022657 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.020130 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.022123 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.014396 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.015576 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.015467 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.019331 | | 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.013164 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.020038 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.026882 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.033676 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.032153 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.049517 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.051740 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.046808 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.015404 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.011526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.192949 Printed all double excitations greater than 0.010527 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2806 % Double Excitation Contribution : 6.7194 % ||T1||/||T2|| : 3.7259 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 | | 0.609035 | | 2 3 | 2 1 | 41 | | -0.285535 | | 3 2 | 1 1 | 25 | | -0.609023 | | 3 2 | 2 1 | 26 | | 0.285533 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.012734 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.012734 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.013861 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.013861 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.013862 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.013862 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.010908 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.013532 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.015529 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.019409 | | 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | 0.013216 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.028531 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.048178 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.051558 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.046697 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.021639 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.030963 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.038469 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.015231 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.013428 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.019816 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.017376 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.019844 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.012904 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.013510 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.016183 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.042027 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.022984 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.024877 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.019002 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.020797 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.020935 | | 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | -0.012776 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.021639 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.030964 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.038471 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.013428 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.019817 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.017378 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.019845 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.012903 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.013510 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.016182 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.028531 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.043782 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.045949 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.041189 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.020192 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.027179 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.033963 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.011414 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.010908 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.013532 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.028532 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.043784 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.045950 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.041189 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.019817 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.019186 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.021377 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.014181 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.015362 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.042026 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.022984 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.024877 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.019001 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.020796 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.020934 | | 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | 0.012775 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.019816 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.019184 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.021375 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.014181 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.015362 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.015529 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.019409 | | 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.013217 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.020192 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.027179 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.033964 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.028532 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.048180 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.051559 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.046697 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.015233 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.011413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.193164 Printed all double excitations greater than 0.010369 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9928 % Double Excitation Contribution : 7.0072 % ||T1||/||T2|| : 3.6429 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 | | 0.293088 | | 2 3 | 2 1 | 41 | | 0.595001 | | 3 2 | 1 1 | 25 | | 0.293035 | | 3 2 | 2 1 | 26 | | 0.594887 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 4 3 | 55 32 | 2969 | 0.012349 | | 3 2 1 1 | 2 10 3 4 | 32 55 | 5108 | 0.012351 | | 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.013549 | | 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | -0.013013 | | 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | -0.013015 | | 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | 0.013551 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.017781 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.023613 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.029072 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.022852 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.011966 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.015416 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.020699 | | 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.018554 | | 4 1 1 1 | 3 12 1 3 | 3 68 | 12457 | -0.012987 | | 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | -0.014308 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.037962 | | 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | 0.022138 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.023296 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.045206 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.041171 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.042350 | | 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | -0.017895 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.026899 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.031418 | | 4 1 1 1 | 6 18 1 3 | 6 74 | 12784 | -0.012009 | | 4 1 1 1 | 2 18 2 3 | 8 74 | 12786 | 0.011956 | | 4 1 1 1 | 3 18 4 3 | 21 74 | 12799 | -0.011538 | | 4 1 1 1 | 5 18 4 3 | 23 74 | 12801 | 0.011962 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.024147 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.011870 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.012355 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.011267 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.011351 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.011966 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.015416 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.020703 | | 4 1 1 1 | 6 23 3 4 | 18 107 | 14578 | 0.012807 | | 4 1 1 1 | 2 23 4 4 | 20 107 | 14580 | -0.014885 | | 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | 0.020577 | | 4 1 1 1 | 2 24 1 4 | 2 108 | 14616 | -0.013112 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | -0.023305 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | 0.045212 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.041175 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.042355 | | 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | -0.017899 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.026905 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | 0.031425 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.015843 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.020130 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.025903 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.019327 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.011058 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.013402 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.018418 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.024509 | | 3 1 2 1 | 5 12 1 3 | 29 68 | 12483 | 0.016438 | | 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | -0.019290 | | 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | 0.020572 | | 3 1 2 1 | 8 12 1 3 | 32 68 | 12486 | -0.013110 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.015846 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.020131 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.025910 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.019333 | | 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | 0.018558 | | 3 1 2 1 | 3 23 1 4 | 27 107 | 14587 | -0.012989 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | -0.026329 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | 0.049986 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.047016 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.047172 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | -0.019470 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.030641 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | 0.035926 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.024140 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.011868 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.012355 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.011266 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.011349 | | 2 1 3 1 | 9 11 1 3 | 48 67 | 12448 | 0.012804 | | 2 1 3 1 | 11 11 1 3 | 50 67 | 12450 | -0.014882 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.026318 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.049979 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.047012 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.047167 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.019465 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.030634 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.035917 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.011058 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.013401 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.018421 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.017784 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.023615 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.029079 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.022859 | | 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | -0.014312 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.037966 | | 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | 0.022142 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.024514 | | 2 1 3 1 | 14 23 1 4 | 53 107 | 14613 | 0.016442 | | 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | -0.019294 | | 3 2 2 2 | 6 1 1 1 | 30 113 | 14914 | -0.011540 | | 3 2 2 2 | 8 1 1 1 | 32 113 | 14916 | 0.011964 | | 2 2 3 2 | 6 1 1 1 | 45 113 | 14929 | -0.012010 | | 2 2 3 2 | 8 1 1 1 | 47 113 | 14931 | 0.011958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.192865 Printed all double excitations greater than 0.010588 ******************************************************************************* -------------------------- 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. 26 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3388654015 9.2209966343 2 0.3418673067 9.3026826311 3 0.4177048923 11.3663283117 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.852181530346030 @@ 4 2 -106.849179625108420 @@ 4 3 -106.773342039460388 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6211 % Double Excitation Contribution (+/-): 0.7088 % / 1.6701 % ||T1||/||T2|| : 6.4059 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 | | 0.610969 | | 2 3 | 2 1 | 41 | | -0.307983 | | 3 2 | 1 1 | 25 | | 0.610873 | | 3 2 | 2 1 | 26 | | -0.307934 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006376 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006377 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.006769 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.006938 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.006939 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.006770 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006763 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.007415 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007764 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | 0.007001 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009704 | | 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | 0.006613 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.013945 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023785 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.025630 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.023324 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.010840 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.015576 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.019298 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.007519 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.008188 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.009169 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.007045 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.008924 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008128 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.010281 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.006954 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.006860 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007255 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.007238 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | -0.007308 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | 0.008061 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.019302 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.020958 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.010957 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.011482 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.011925 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.012438 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.008820 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.009482 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.009426 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.010389 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.010132 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.010471 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | 0.006394 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010842 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.015578 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.019300 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.014642 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.009171 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.008927 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.010283 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.006861 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.007238 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.007307 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.008059 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.012329 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.014640 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.021033 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.020120 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.022687 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.018308 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.020408 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.009733 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.010075 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.012884 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.013565 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.016105 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.016953 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.006764 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.012332 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021035 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.022690 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.020412 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.010064 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.010247 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.011253 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.007786 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.008390 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.019298 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.020955 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.010955 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.011479 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.011923 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.012435 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.008818 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.009481 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.009424 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.010387 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.010130 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.010469 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | 0.006393 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.010062 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.010244 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.011251 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.007785 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.008389 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.007417 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007765 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | 0.007002 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009705 | | 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | 0.006613 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.010077 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.013567 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.016956 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.013947 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023789 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.025634 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.023328 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.007521 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.008190 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.020123 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.007047 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.009735 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.012886 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.006955 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.018311 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008130 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.016107 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197607 Printed all double excitations greater than 0.006170 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4967 % Double Excitation Contribution (+/-): 0.7405 % / 1.7629 % ||T1||/||T2|| : 6.2407 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 | | -0.621618 | | 2 3 | 2 1 | 41 | | 0.293267 | | 3 2 | 1 1 | 25 | | 0.621815 | | 3 2 | 2 1 | 26 | | -0.293354 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006500 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.006498 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.006907 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.006907 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.006905 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.006905 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006906 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.007567 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007925 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | 0.007144 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009905 | | 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | 0.006745 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.016209 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.025159 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.026454 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.024002 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011088 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.015922 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.019719 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.007172 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.007824 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.009338 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.007064 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.008598 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008289 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.010060 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.006933 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.006399 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007038 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.006796 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.007482 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.008253 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.019743 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.021438 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.011195 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.011726 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.012166 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.012692 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.009014 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.009693 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.009628 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.010610 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.010336 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.010681 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.006519 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.011084 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.015916 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.019713 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | 0.015454 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.009336 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.008595 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.010057 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.006397 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.006794 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.007485 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.008256 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.012906 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.015459 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.021766 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.021027 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.023300 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.019038 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.020852 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.010142 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.010261 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.013271 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.013753 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.016524 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.017246 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.006904 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | -0.012900 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | 0.021761 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.023294 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.020845 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.007460 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.011004 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.010179 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.011097 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.007506 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.008032 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.019748 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.021444 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.011200 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.011730 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.012171 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.012697 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.009018 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.009696 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.009631 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.010613 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.010339 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.010684 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | 0.006521 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.007461 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.011007 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.010182 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.011100 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.007508 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.008034 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | 0.007565 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007923 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | -0.007142 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.009903 | | 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | -0.006744 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.010257 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.013748 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.017241 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.016203 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | 0.025152 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.026447 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.023994 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.007170 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.007822 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.021022 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.007062 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.010138 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.013266 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.006931 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.019031 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.008286 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.016519 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.007036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.197481 Printed all double excitations greater than 0.006329 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4560 % Double Excitation Contribution (+/-): 0.7896 % / 1.7545 % ||T1||/||T2|| : 6.1893 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 | | 0.318211 | | 2 3 | 2 1 | 41 | | 0.596476 | | 3 2 | 1 1 | 25 | | 0.318217 | | 3 2 | 2 1 | 26 | | 0.596485 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.006504 | | 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | 0.006776 | | 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | -0.006775 | | 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.006504 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.008504 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.014989 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.015712 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.012947 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.006460 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.008331 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.011171 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (+) 12455 | 0.006686 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.009264 | | 4 1 1 1 | 3 12 1 3 | 3 68 | (-) 12457 | 0.006486 | | 4 1 1 1 | 6 12 3 3 | 18 68 | (+) 12472 | -0.006541 | | 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | 0.007162 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.017434 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.018933 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.010361 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.011029 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.013228 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.018964 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.019274 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.020569 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.015103 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.020109 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.008988 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.009004 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.013057 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.013533 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.015008 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.015736 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.012069 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.013048 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.006456 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.006433 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.006738 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.006460 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.008331 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.011171 | | 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.006394 | | 4 1 1 1 | 2 23 4 4 | 20 107 | (+) 14580 | -0.007142 | | 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | 0.007424 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.009924 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.010274 | | 4 1 1 1 | 2 24 1 4 | 2 108 | (-) 14616 | 0.006537 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.022597 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.013230 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.018963 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.020567 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.020107 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.009005 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.013534 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.015736 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.007464 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.022596 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.013123 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.012873 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.013993 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.011766 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.011055 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.007239 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.009026 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.009935 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.011668 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.012213 | | 3 1 2 1 | 5 12 1 3 | 29 68 | (+) 12483 | 0.007599 | | 3 1 2 1 | 5 12 1 3 | 29 68 | (-) 12483 | -0.008214 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.008708 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.009632 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.009925 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.010274 | | 3 1 2 1 | 8 12 1 3 | 32 68 | (-) 12486 | 0.006538 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.007462 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.013123 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.013993 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.011055 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (+) 14585 | 0.006686 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.009263 | | 3 1 2 1 | 3 23 1 4 | 27 107 | (-) 14587 | 0.006486 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.014749 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021363 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.023492 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.022523 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.009791 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.015403 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.017997 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.012069 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.013048 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.006457 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.006433 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.006738 | | 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.006394 | | 2 1 3 1 | 11 11 1 3 | 50 67 | (+) 12450 | -0.007142 | | 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | 0.007424 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.014746 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021364 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.023494 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.022524 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.009790 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.015402 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.017997 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.007239 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.009934 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.008503 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.014987 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.015712 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.012947 | | 2 1 3 1 | 3 23 1 4 | 42 107 | (+) 14602 | -0.006542 | | 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | 0.007163 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.017432 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.018931 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.010362 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.011029 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.011669 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.012214 | | 2 1 3 1 | 14 23 1 4 | 53 107 | (+) 14613 | 0.007600 | | 2 1 3 1 | 14 23 1 4 | 53 107 | (-) 14613 | -0.008215 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.008708 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.009632 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.012873 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.019272 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.008989 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.013057 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.011766 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.015102 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.009026 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.015008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.197440 Printed all double excitations greater than 0.006380 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 : -107.1910469317966630 Iter. 1: Coupled cluster CCSD energy : -107.1845315675772241 Iter. 2: Coupled cluster CCSD energy : -107.1875800291554981 Iter. 3: Coupled cluster CCSD energy : -107.1889815377106601 Iter. 4: Coupled cluster CCSD energy : -107.1888850495348322 Iter. 5: Coupled cluster CCSD energy : -107.1888583415481264 Iter. 6: Coupled cluster CCSD energy : -107.1888509584616287 Iter. 7: Coupled cluster CCSD energy : -107.1888449042164666 Iter. 8: Coupled cluster CCSD energy : -107.1888426257510076 Iter. 9: Coupled cluster CCSD energy : -107.1888433689187963 Iter. 10: Coupled cluster CCSD energy : -107.1888434114130177 Iter. 11: Coupled cluster CCSD energy : -107.1888435179853758 Iter. 12: Coupled cluster CCSD energy : -107.1888435418667171 Iter. 13: Coupled cluster CCSD energy : -107.1888435165859619 Iter. 14: Coupled cluster CCSD energy : -107.1888434980537426 Iter. 15: Coupled cluster CCSD energy : -107.1888434962883849 CCSD energy converged to within 0.10D-07 is -107.188843496288 Final 2-norm of the CC vector function: 7.31377668D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.8786287891 Total RSTAR energy: -107.1910469318 Total CCSD energy: -107.1888434963 +--------------------------------------------+ ! 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 0.2774378767 7.5494686585 2 0.3609492161 9.8219278009 3 0.3675836260 10.0024592763 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.911405619542393 @@ 1 2 -106.827894280141606 @@ 1 3 -106.821259870291414 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4754 % Double Excitation Contribution : 4.5246 % ||T1||/||T2|| : 4.5936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.824035 | | 1 1 | 2 4 | 86 | | 0.332138 | | 1 1 | 3 4 | 87 | | -0.308891 | | 1 1 | 4 4 | 88 | | -0.225029 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.043619 | | 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.043348 | | 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.043348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.195423 Printed all double excitations greater than 0.042542 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5880 % Double Excitation Contribution : 4.4120 % ||T1||/||T2|| : 4.6546 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 | | 0.269902 | | 1 1 | 2 4 | 86 | | -0.803056 | | 1 1 | 3 4 | 87 | | -0.349951 | | 1 1 | 4 4 | 88 | | 0.208937 | | 1 1 | 6 4 | 90 | | 0.218368 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.050698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.195538 Printed all double excitations greater than 0.042010 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5802 % Double Excitation Contribution : 4.4198 % ||T1||/||T2|| : 4.6503 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 | | -0.582425 | | 2 2 | 2 1 | 114 | | 0.337321 | | 3 3 | 1 1 | 128 | | 0.582425 | | 3 3 | 2 1 | 129 | | -0.337321 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.042213 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.042213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.195530 Printed all double excitations greater than 0.042047 -------------------------- 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 0.2753250805 7.4919765479 2 0.3549136503 9.6576916995 3 0.3583715453 9.7517858094 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.913518415795792 @@ 1 2 -106.833929845993907 @@ 1 3 -106.830471950977469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3827 % Double Excitation Contribution (+/-): 0.4806 % / 1.1367 % ||T1||/||T2|| : 7.7995 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 | | 0.827411 | | 1 1 | 2 4 | 86 | | 0.349809 | | 1 1 | 3 4 | 87 | | -0.310184 | | 1 1 | 4 4 | 88 | | -0.237947 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 3 | 90 57 | (+) 4062 | -0.005709 | | 1 1 1 1 | 8 1 4 3 | 92 57 | (+) 4243 | 0.005664 | | 1 1 1 1 | 13 1 4 3 | 97 57 | (+) 4713 | -0.010098 | | 1 1 1 1 | 15 1 4 3 | 99 57 | (+) 4908 | 0.005739 | | 1 1 1 1 | 16 1 4 3 | 100 57 | (-) 5007 | -0.008326 | | 1 1 1 1 | 18 1 4 3 | 102 57 | (+) 5208 | -0.006057 | | 1 1 1 1 | 18 1 4 3 | 102 57 | (-) 5208 | -0.006598 | | 1 1 1 1 | 1 4 4 3 | 85 60 | (-) 3630 | -0.006461 | | 1 1 1 1 | 1 6 4 3 | 85 62 | (-) 3632 | -0.008062 | | 1 1 1 1 | 1 8 4 3 | 85 64 | (-) 3634 | 0.010119 | | 1 1 1 1 | 1 13 4 3 | 85 69 | (-) 3639 | -0.010583 | | 1 1 1 1 | 1 15 4 3 | 85 71 | (-) 3641 | 0.008923 | | 1 1 1 1 | 1 19 4 3 | 85 75 | (-) 3645 | 0.007235 | | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.005693 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.021317 | | 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | 0.013619 | | 1 1 1 1 | 10 1 4 4 | 94 85 | (-) 4456 | 0.006000 | | 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | -0.018754 | | 1 1 1 1 | 13 1 4 4 | 97 85 | (-) 4741 | 0.013089 | | 1 1 1 1 | 14 1 4 4 | 98 85 | (-) 4838 | -0.012959 | | 1 1 1 1 | 15 1 4 4 | 99 85 | (-) 4936 | 0.016356 | | 1 1 1 1 | 16 1 4 4 | 100 85 | (-) 5035 | -0.010997 | | 1 1 1 1 | 20 1 4 4 | 104 85 | (-) 5441 | 0.007066 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.008404 | | 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | 0.005917 | | 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | -0.007597 | | 1 1 1 1 | 13 2 4 4 | 97 86 | (-) 4742 | 0.005921 | | 1 1 1 1 | 14 2 4 4 | 98 86 | (-) 4839 | -0.005482 | | 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | 0.006740 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.007379 | | 1 1 1 1 | 8 3 4 4 | 92 87 | (-) 4273 | -0.005264 | | 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.007550 | | 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | -0.006752 | | 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | -0.006024 | | 1 1 1 1 | 12 4 4 4 | 96 88 | (-) 4648 | 0.005108 | | 2 1 2 1 | 10 1 1 3 | 122 57 | (-) 7438 | 0.009295 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.008159 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.010223 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.014954 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.018693 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.016659 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.020162 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.017832 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.021979 | | 2 1 2 1 | 7 1 1 4 | 119 85 | (+) 7106 | -0.009177 | | 2 1 2 1 | 7 1 1 4 | 119 85 | (-) 7106 | -0.012084 | | 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | -0.014560 | | 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | -0.017784 | | 2 1 2 1 | 9 1 1 4 | 121 85 | (+) 7345 | 0.015790 | | 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.019362 | | 2 1 2 1 | 11 1 1 4 | 123 85 | (+) 7588 | 0.005572 | | 2 1 2 1 | 11 1 1 4 | 123 85 | (-) 7588 | 0.006417 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | 0.005355 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | 0.007684 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | -0.006796 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | -0.008701 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | -0.006654 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | -0.008942 | | 2 1 2 1 | 7 2 1 4 | 119 86 | (-) 7107 | -0.005371 | | 2 1 2 1 | 8 2 1 4 | 120 86 | (+) 7226 | -0.005743 | | 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | -0.007254 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | 0.006754 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | 0.008360 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | -0.005719 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | -0.007472 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | 0.005420 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | 0.006768 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | 0.007552 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | 0.009436 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | 0.006468 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | 0.007678 | | 2 1 2 1 | 9 3 1 4 | 121 87 | (+) 7347 | -0.005112 | | 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | -0.006586 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.005137 | | 2 1 2 1 | 3 4 1 4 | 115 88 | (-) 6643 | 0.005738 | | 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | 0.006327 | | 2 1 2 1 | 8 4 1 4 | 120 88 | (-) 7228 | 0.005362 | | 2 1 2 1 | 9 4 1 4 | 121 88 | (-) 7348 | -0.005401 | | 3 1 3 1 | 10 1 1 3 | 137 57 | (-) 9373 | 0.009295 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.008159 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.010223 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.014954 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.018693 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.016659 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.020162 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.017832 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.021979 | | 3 1 3 1 | 7 1 1 4 | 134 85 | (+) 8996 | -0.009177 | | 3 1 3 1 | 7 1 1 4 | 134 85 | (-) 8996 | -0.012084 | | 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | -0.014560 | | 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | -0.017784 | | 3 1 3 1 | 9 1 1 4 | 136 85 | (+) 9265 | 0.015790 | | 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.019362 | | 3 1 3 1 | 11 1 1 4 | 138 85 | (+) 9538 | 0.005572 | | 3 1 3 1 | 11 1 1 4 | 138 85 | (-) 9538 | 0.006417 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | 0.005355 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | 0.007684 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | -0.006796 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | -0.008701 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | -0.006654 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | -0.008942 | | 3 1 3 1 | 7 2 1 4 | 134 86 | (-) 8997 | -0.005371 | | 3 1 3 1 | 8 2 1 4 | 135 86 | (+) 9131 | -0.005743 | | 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | -0.007254 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | 0.006754 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | 0.008360 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | -0.005719 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | -0.007472 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | 0.005420 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | 0.006768 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | 0.007552 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | 0.009436 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | 0.006468 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | 0.007678 | | 3 1 3 1 | 9 3 1 4 | 136 87 | (+) 9267 | -0.005112 | | 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | -0.006586 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.005137 | | 3 1 3 1 | 3 4 1 4 | 130 88 | (-) 8473 | 0.005738 | | 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | 0.006327 | | 3 1 3 1 | 8 4 1 4 | 135 88 | (-) 9133 | 0.005362 | | 3 1 3 1 | 9 4 1 4 | 136 88 | (-) 9268 | -0.005401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198376 Printed all double excitations greater than 0.005087 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5928 % Double Excitation Contribution (+/-): 0.4900 % / 0.9172 % ||T1||/||T2|| : 8.3703 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 | | -0.581534 | | 1 1 | 3 4 | 87 | | -0.277066 | | 1 1 | 6 4 | 90 | | 0.207008 | | 2 2 | 1 1 | 113 | | -0.376924 | | 2 2 | 2 1 | 114 | | 0.256606 | | 3 3 | 1 1 | 128 | | -0.376924 | | 3 3 | 2 1 | 129 | | 0.256606 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 2 4 3 | 97 58 | (+) 4714 | 0.006958 | | 1 1 1 1 | 16 2 4 3 | 100 58 | (-) 5008 | 0.006226 | | 1 1 1 1 | 2 6 4 3 | 86 62 | (-) 3717 | 0.005671 | | 1 1 1 1 | 2 8 4 3 | 86 64 | (-) 3719 | -0.006693 | | 1 1 1 1 | 2 13 4 3 | 86 69 | (-) 3724 | 0.007550 | | 1 1 1 1 | 2 15 4 3 | 86 71 | (-) 3726 | -0.005463 | | 1 1 1 1 | 2 19 4 3 | 86 75 | (-) 3730 | -0.004956 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.005341 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.014780 | | 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | -0.008978 | | 1 1 1 1 | 10 2 4 4 | 94 86 | (-) 4457 | -0.004999 | | 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | 0.012415 | | 1 1 1 1 | 13 2 4 4 | 97 86 | (-) 4742 | -0.011554 | | 1 1 1 1 | 14 2 4 4 | 98 86 | (-) 4839 | 0.009619 | | 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | -0.010585 | | 1 1 1 1 | 16 2 4 4 | 100 86 | (-) 5036 | 0.006773 | | 1 1 1 1 | 20 2 4 4 | 104 86 | (-) 5442 | -0.004960 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.006975 | | 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.006123 | | 1 1 1 1 | 13 3 4 4 | 97 87 | (-) 4743 | -0.004894 | | 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | -0.005329 | | 2 1 2 1 | 10 2 1 3 | 122 58 | (-) 7439 | -0.006660 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.005115 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.005061 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.005264 | | 2 1 2 1 | 1 2 1 4 | 113 86 | (+) 6414 | 0.008022 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | -0.011571 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | -0.010366 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | 0.012766 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | 0.014292 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | 0.011476 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | 0.012973 | | 2 1 2 1 | 7 2 1 4 | 119 86 | (+) 7107 | 0.007435 | | 2 1 2 1 | 7 2 1 4 | 119 86 | (-) 7107 | 0.009258 | | 2 1 2 1 | 8 2 1 4 | 120 86 | (+) 7226 | 0.008861 | | 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | 0.010876 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | -0.011949 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | -0.014498 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | -0.004890 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | -0.006045 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | 0.006388 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | 0.006631 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | 0.005605 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | 0.006957 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | 0.005486 | | 2 1 2 1 | 9 3 1 4 | 121 87 | (+) 7347 | -0.005648 | | 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | -0.006761 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.008318 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.006029 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | 0.006872 | | 2 1 2 1 | 3 6 1 4 | 115 90 | (+) 6645 | -0.005484 | | 2 1 2 1 | 9 6 1 4 | 121 90 | (-) 7350 | 0.005440 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.004925 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.004865 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.005675 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.004944 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.004967 | | 3 1 3 1 | 10 2 1 3 | 137 58 | (-) 9374 | -0.006660 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.005115 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.005061 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.005264 | | 3 1 3 1 | 1 2 1 4 | 128 86 | (+) 8214 | 0.008022 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | -0.011571 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | -0.010366 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | 0.012766 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | 0.014292 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | 0.011476 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | 0.012973 | | 3 1 3 1 | 7 2 1 4 | 134 86 | (+) 8997 | 0.007435 | | 3 1 3 1 | 7 2 1 4 | 134 86 | (-) 8997 | 0.009258 | | 3 1 3 1 | 8 2 1 4 | 135 86 | (+) 9131 | 0.008861 | | 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | 0.010876 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | -0.011949 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | -0.014498 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | -0.004890 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | -0.006045 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | 0.006388 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | 0.006631 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | 0.005605 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | 0.006957 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | 0.005486 | | 3 1 3 1 | 9 3 1 4 | 136 87 | (+) 9267 | -0.005648 | | 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | -0.006761 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.008318 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.006029 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | 0.006872 | | 3 1 3 1 | 3 6 1 4 | 130 90 | (+) 8475 | -0.005484 | | 3 1 3 1 | 9 6 1 4 | 136 90 | (-) 9270 | 0.005440 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.004925 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.004865 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.005675 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.004944 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.004967 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.006404 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.010155 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.010580 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.006167 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.009240 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.011291 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.004801 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.005969 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | -0.006382 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.007016 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | 0.008129 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | -0.009833 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | -0.005112 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.009143 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.008097 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.008706 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.008227 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.004880 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | 0.005997 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | 0.006967 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | -0.007310 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | -0.008633 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | -0.009833 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | 0.005112 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | 0.009969 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.006844 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.007529 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | -0.004867 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | 0.005247 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.009143 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.008097 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.006844 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | 0.004785 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.008706 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.008227 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.007529 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | -0.004880 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | 0.005997 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | -0.006967 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | 0.004867 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | -0.007310 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | 0.008633 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | -0.005247 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | -0.006404 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.010155 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.010580 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | 0.006167 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | 0.009240 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | -0.011291 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.004801 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | -0.005969 | | 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | -0.006382 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | 0.007016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9397 Printed all single excitations greater than 0.198588 Printed all double excitations greater than 0.004745 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5613 % Double Excitation Contribution (+/-): 0.4443 % / 0.9944 % ||T1||/||T2|| : 8.2770 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 | | 0.223115 | | 1 1 | 2 4 | 86 | | -0.554038 | | 1 1 | 3 4 | 87 | | -0.250150 | | 2 2 | 1 1 | 113 | | 0.395839 | | 2 2 | 2 1 | 114 | | -0.270719 | | 3 3 | 1 1 | 128 | | 0.395839 | | 3 3 | 2 1 | 129 | | -0.270719 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 2 4 3 | 97 58 | (+) 4714 | 0.006789 | | 1 1 1 1 | 16 2 4 3 | 100 58 | (-) 5008 | 0.005735 | | 1 1 1 1 | 2 6 4 3 | 86 62 | (-) 3717 | 0.005452 | | 1 1 1 1 | 2 8 4 3 | 86 64 | (-) 3719 | -0.006542 | | 1 1 1 1 | 2 13 4 3 | 86 69 | (-) 3724 | 0.007167 | | 1 1 1 1 | 2 15 4 3 | 86 71 | (-) 3726 | -0.005362 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.006307 | | 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | -0.005256 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.014301 | | 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | -0.008760 | | 1 1 1 1 | 10 2 4 4 | 94 86 | (-) 4457 | -0.004816 | | 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | 0.011838 | | 1 1 1 1 | 13 2 4 4 | 97 86 | (-) 4742 | -0.010992 | | 1 1 1 1 | 14 2 4 4 | 98 86 | (-) 4839 | 0.009269 | | 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | -0.010240 | | 1 1 1 1 | 16 2 4 4 | 100 86 | (-) 5036 | 0.006261 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.006266 | | 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.005578 | | 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | -0.004805 | | 2 1 2 1 | 10 2 1 3 | 122 58 | (-) 7439 | -0.006175 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.005447 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.005401 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.005186 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.005112 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.005722 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.005771 | | 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | -0.004828 | | 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.005084 | | 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | 0.009429 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | -0.008130 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | -0.013068 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | 0.011179 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | 0.015205 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | 0.009823 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | 0.013157 | | 2 1 2 1 | 7 2 1 4 | 119 86 | (+) 7107 | 0.006807 | | 2 1 2 1 | 7 2 1 4 | 119 86 | (-) 7107 | 0.008995 | | 2 1 2 1 | 8 2 1 4 | 120 86 | (+) 7226 | 0.007725 | | 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | 0.010344 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | -0.011928 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | -0.014018 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | -0.004806 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | -0.005184 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | 0.005312 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | 0.006427 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | 0.005428 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | 0.006029 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | 0.004965 | | 2 1 2 1 | 9 3 1 4 | 121 87 | (+) 7347 | -0.005125 | | 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | -0.005992 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.006384 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.010312 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | 0.007929 | | 2 1 2 1 | 3 6 1 4 | 115 90 | (-) 6645 | -0.006739 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.005636 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.006061 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | -0.005030 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.005171 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.005239 | | 3 1 3 1 | 10 2 1 3 | 137 58 | (-) 9374 | -0.006175 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.005447 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.005401 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.005186 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.005112 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.005722 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.005771 | | 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | -0.004828 | | 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.005084 | | 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | 0.009429 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | -0.008130 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | -0.013068 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | 0.011179 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | 0.015205 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | 0.009823 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | 0.013157 | | 3 1 3 1 | 7 2 1 4 | 134 86 | (+) 8997 | 0.006807 | | 3 1 3 1 | 7 2 1 4 | 134 86 | (-) 8997 | 0.008995 | | 3 1 3 1 | 8 2 1 4 | 135 86 | (+) 9131 | 0.007725 | | 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | 0.010344 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | -0.011928 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | -0.014018 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | -0.004806 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | -0.005184 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | 0.005312 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | 0.006427 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | 0.005428 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | 0.006029 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | 0.004965 | | 3 1 3 1 | 9 3 1 4 | 136 87 | (+) 9267 | -0.005125 | | 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | -0.005992 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.006384 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.010312 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.007929 | | 3 1 3 1 | 3 6 1 4 | 130 90 | (-) 8475 | -0.006739 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.005636 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.006061 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | -0.005030 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.005171 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.005239 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.006699 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.010937 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.011108 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.006487 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.009696 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.011935 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.005572 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.006327 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.006759 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.007544 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.008520 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.010317 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.005352 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.009378 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.008710 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.009111 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.008647 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.005133 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.006264 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.007318 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.007613 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.009113 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.010317 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.005352 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.010487 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.006839 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.007887 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.004961 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | 0.004848 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | 0.005161 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.005627 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.009378 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.008710 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.006839 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.009111 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.008647 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.007887 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.004961 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.005133 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.006264 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.007318 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | 0.004848 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | -0.005161 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.007613 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.009113 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.005627 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.006699 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.010937 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.011108 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.006487 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.009696 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.011935 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.005572 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.006327 | | 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.006759 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.007544 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.004891 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.004891 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.004891 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.004891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9429 Printed all single excitations greater than 0.198556 Printed all double excitations greater than 0.004798 ******************************************************************************* -------------------------- 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 0.2993468663 8.1456425904 2 0.3478712834 9.4660591488 3 0.3820388010 10.3958045974 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.889496630008011 @@ 2 2 -106.840972212867200 @@ 2 3 -106.806804695277805 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3672 % Double Excitation Contribution : 4.6328 % ||T1||/||T2|| : 4.5371 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 | | 0.828977 | | 1 2 | 2 1 | 62 | | 0.334518 | | 1 2 | 3 1 | 63 | | -0.297077 | | 1 2 | 4 1 | 64 | | -0.225731 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.043416 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.047870 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.051004 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.055794 | | 1 1 2 1 | 26 8 1 4 | 86 92 | 8640 | -0.044070 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.049570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.195312 Printed all double excitations greater than 0.043048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5601 % Double Excitation Contribution : 4.4399 % ||T1||/||T2|| : 4.6393 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 | | 0.819559 | | 2 1 | 2 4 | 47 | | -0.480758 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.042349 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.044767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.195510 Printed all double excitations greater than 0.042142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5761 % Double Excitation Contribution : 4.4239 % ||T1||/||T2|| : 4.6481 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 | | -0.273520 | | 1 2 | 2 1 | 62 | | 0.809386 | | 1 2 | 3 1 | 63 | | 0.352621 | | 1 2 | 4 1 | 64 | | -0.213297 | | 1 2 | 6 1 | 66 | | -0.217618 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.042208 | | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.053224 | | 2 1 1 1 | 6 10 3 4 | 36 94 | 8778 | -0.048051 | | 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.051101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.195526 Printed all double excitations greater than 0.042066 ******************************************************************************* -------------------------- 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 0.2958165862 8.0495787821 2 0.3456029682 9.4043351519 3 0.3789297763 10.3112037323 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.893026910112440 @@ 2 2 -106.843240528084493 @@ 2 3 -106.809913719959354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5123 % Double Excitation Contribution (+/-): 0.3677 % / 1.1200 % ||T1||/||T2|| : 8.1374 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 | | 0.825887 | | 1 2 | 2 1 | 62 | | 0.358776 | | 1 2 | 3 1 | 63 | | -0.294629 | | 1 2 | 4 1 | 64 | | -0.253834 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.024694 | | 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.026409 | | 1 1 2 1 | 27 8 1 4 | 87 92 | (-) 8641 | -0.024412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198507 Printed all double excitations greater than 0.024394 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4637 % Double Excitation Contribution (+/-): 0.4419 % / 1.0944 % ||T1||/||T2|| : 8.0058 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 | | 0.817858 | | 2 1 | 2 4 | 47 | | -0.500836 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 19 3 2 | 36 47 | (-) 4360 | 0.008403 | | 2 1 1 1 | 8 19 3 2 | 38 47 | (-) 4362 | 0.006390 | | 2 1 1 1 | 13 19 4 2 | 58 47 | (-) 4382 | -0.009244 | | 2 1 1 1 | 12 21 1 2 | 12 49 | (-) 4524 | 0.005633 | | 2 1 1 1 | 12 21 2 2 | 27 49 | (-) 4539 | 0.005635 | | 2 1 1 1 | 13 13 4 3 | 58 69 | (-) 6450 | -0.006601 | | 2 1 1 1 | 15 13 4 3 | 60 69 | (+) 6452 | 0.005704 | | 2 1 1 1 | 15 13 4 3 | 60 69 | (-) 6452 | -0.008278 | | 2 1 1 1 | 1 14 1 3 | 1 70 | (-) 6487 | -0.014480 | | 2 1 1 1 | 2 14 1 3 | 2 70 | (-) 6488 | 0.013009 | | 2 1 1 1 | 3 14 1 3 | 3 70 | (-) 6489 | -0.015459 | | 2 1 1 1 | 4 14 1 3 | 4 70 | (-) 6490 | 0.010009 | | 2 1 1 1 | 8 14 1 3 | 8 70 | (-) 6494 | -0.006864 | | 2 1 1 1 | 2 14 2 3 | 17 70 | (-) 6503 | 0.008943 | | 2 1 1 1 | 3 14 2 3 | 18 70 | (+) 6504 | 0.010191 | | 2 1 1 1 | 3 14 2 3 | 18 70 | (-) 6504 | -0.017264 | | 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | -0.016184 | | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.020558 | | 2 1 1 1 | 5 14 2 3 | 20 70 | (+) 6506 | -0.015754 | | 2 1 1 1 | 5 14 2 3 | 20 70 | (-) 6506 | 0.020244 | | 2 1 1 1 | 8 14 2 3 | 23 70 | (+) 6509 | -0.010089 | | 2 1 1 1 | 8 14 2 3 | 23 70 | (-) 6509 | 0.012675 | | 2 1 1 1 | 9 14 2 3 | 24 70 | (+) 6510 | -0.013358 | | 2 1 1 1 | 9 14 2 3 | 24 70 | (-) 6510 | 0.016399 | | 2 1 1 1 | 10 14 2 3 | 25 70 | (+) 6511 | 0.016377 | | 2 1 1 1 | 10 14 2 3 | 25 70 | (-) 6511 | -0.019512 | | 2 1 1 1 | 12 14 2 3 | 27 70 | (+) 6513 | 0.005531 | | 2 1 1 1 | 12 14 2 3 | 27 70 | (-) 6513 | -0.006188 | | 2 1 1 1 | 2 14 3 3 | 32 70 | (+) 6518 | -0.008635 | | 2 1 1 1 | 2 14 3 3 | 32 70 | (-) 6518 | 0.009999 | | 2 1 1 1 | 3 14 3 3 | 33 70 | (+) 6519 | 0.015201 | | 2 1 1 1 | 3 14 3 3 | 33 70 | (-) 6519 | -0.017719 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.017507 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.020548 | | 2 1 1 1 | 5 14 3 3 | 35 70 | (+) 6521 | -0.016939 | | 2 1 1 1 | 5 14 3 3 | 35 70 | (-) 6521 | 0.020221 | | 2 1 1 1 | 8 14 3 3 | 38 70 | (+) 6524 | -0.009863 | | 2 1 1 1 | 8 14 3 3 | 38 70 | (-) 6524 | 0.012499 | | 2 1 1 1 | 9 14 3 3 | 39 70 | (+) 6525 | -0.013269 | | 2 1 1 1 | 9 14 3 3 | 39 70 | (-) 6525 | 0.016316 | | 2 1 1 1 | 10 14 3 3 | 40 70 | (+) 6526 | 0.016243 | | 2 1 1 1 | 10 14 3 3 | 40 70 | (-) 6526 | -0.019459 | | 2 1 1 1 | 12 14 3 3 | 42 70 | (+) 6528 | 0.005427 | | 2 1 1 1 | 12 14 3 3 | 42 70 | (-) 6528 | -0.006187 | | 2 1 1 1 | 1 15 2 3 | 16 71 | (-) 6596 | -0.006103 | | 2 1 1 1 | 6 15 2 3 | 21 71 | (+) 6601 | -0.005845 | | 2 1 1 1 | 6 15 2 3 | 21 71 | (-) 6601 | 0.005973 | | 2 1 1 1 | 8 15 2 3 | 23 71 | (-) 6603 | -0.005301 | | 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.012610 | | 2 1 1 1 | 14 15 3 3 | 44 71 | (-) 6624 | 0.008121 | | 2 1 1 1 | 3 15 4 3 | 48 71 | (-) 6628 | -0.011224 | | 2 1 1 1 | 4 15 4 3 | 49 71 | (-) 6629 | 0.007297 | | 2 1 1 1 | 5 15 4 3 | 50 71 | (-) 6630 | -0.007364 | | 2 1 1 1 | 6 15 4 3 | 51 71 | (-) 6631 | 0.009763 | | 2 1 1 1 | 7 15 4 3 | 52 71 | (-) 6632 | -0.006526 | | 1 1 2 1 | 13 19 1 2 | 73 47 | (-) 4397 | -0.009243 | | 1 1 2 1 | 24 20 1 2 | 84 48 | (-) 4502 | -0.005015 | | 1 1 2 1 | 2 13 1 3 | 62 69 | (+) 6454 | -0.005749 | | 1 1 2 1 | 2 13 1 3 | 62 69 | (-) 6454 | 0.009783 | | 1 1 2 1 | 7 13 1 3 | 67 69 | (+) 6459 | 0.009795 | | 1 1 2 1 | 7 13 1 3 | 67 69 | (-) 6459 | -0.010381 | | 1 1 2 1 | 9 13 1 3 | 69 69 | (+) 6461 | -0.005408 | | 1 1 2 1 | 9 13 1 3 | 69 69 | (-) 6461 | 0.008187 | | 1 1 2 1 | 10 13 1 3 | 70 69 | (-) 6462 | 0.005249 | | 1 1 2 1 | 12 13 1 3 | 72 69 | (+) 6464 | 0.005996 | | 1 1 2 1 | 13 13 1 3 | 73 69 | (-) 6465 | 0.006988 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | 0.007000 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.022312 | | 1 1 2 1 | 6 15 1 3 | 66 71 | (-) 6646 | 0.010239 | | 1 1 2 1 | 7 15 1 3 | 67 71 | (+) 6647 | 0.007358 | | 1 1 2 1 | 7 15 1 3 | 67 71 | (-) 6647 | -0.011417 | | 1 1 2 1 | 8 15 1 3 | 68 71 | (+) 6648 | 0.008569 | | 1 1 2 1 | 8 15 1 3 | 68 71 | (-) 6648 | -0.013355 | | 1 1 2 1 | 11 15 1 3 | 71 71 | (+) 6651 | 0.005681 | | 1 1 2 1 | 11 15 1 3 | 71 71 | (-) 6651 | -0.007073 | | 1 1 2 1 | 12 15 1 3 | 72 71 | (+) 6652 | 0.008908 | | 1 1 2 1 | 12 15 1 3 | 72 71 | (-) 6652 | -0.010783 | | 1 1 2 1 | 13 15 1 3 | 73 71 | (+) 6653 | -0.009042 | | 1 1 2 1 | 13 15 1 3 | 73 71 | (-) 6653 | 0.010797 | | 1 1 2 1 | 20 15 1 3 | 80 71 | (+) 6660 | 0.005069 | | 1 1 2 1 | 20 15 1 3 | 80 71 | (-) 6660 | -0.006049 | | 1 1 2 1 | 21 15 1 3 | 81 71 | (+) 6661 | -0.009429 | | 1 1 2 1 | 21 15 1 3 | 81 71 | (-) 6661 | 0.011172 | | 1 1 2 1 | 22 15 1 3 | 82 71 | (+) 6662 | 0.009696 | | 1 1 2 1 | 22 15 1 3 | 82 71 | (-) 6662 | -0.011707 | | 1 1 2 1 | 23 15 1 3 | 83 71 | (+) 6663 | 0.011158 | | 1 1 2 1 | 23 15 1 3 | 83 71 | (-) 6663 | -0.013257 | | 1 1 2 1 | 26 15 1 3 | 86 71 | (+) 6666 | 0.005281 | | 1 1 2 1 | 26 15 1 3 | 86 71 | (-) 6666 | -0.006925 | | 1 1 2 1 | 27 15 1 3 | 87 71 | (+) 6667 | 0.008837 | | 1 1 2 1 | 27 15 1 3 | 87 71 | (-) 6667 | -0.010626 | | 1 1 2 1 | 28 15 1 3 | 88 71 | (+) 6668 | -0.008866 | | 1 1 2 1 | 28 15 1 3 | 88 71 | (-) 6668 | 0.010827 | | 4 1 3 1 | 2 13 1 3 | 90 69 | (-) 6482 | -0.013029 | | 4 1 3 1 | 4 13 1 3 | 92 69 | (-) 6484 | -0.006529 | | 4 1 3 1 | 6 13 1 3 | 94 69 | (-) 6486 | 0.018047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.198458 Printed all double excitations greater than 0.004958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5395 % Double Excitation Contribution (+/-): 0.3640 % / 1.0965 % ||T1||/||T2|| : 8.2141 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 | | -0.315715 | | 1 2 | 2 1 | 62 | | 0.792860 | | 1 2 | 3 1 | 63 | | 0.359070 | | 1 2 | 4 1 | 64 | | -0.235478 | | 1 2 | 6 1 | 66 | | -0.242784 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.024196 | | 2 1 1 1 | 11 10 3 4 | 41 94 | (-) 8783 | -0.024805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198534 Printed all double excitations greater than 0.024170 ******************************************************************************* -------------------------- 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 0.2993468663 8.1456425904 2 0.3478712834 9.4660591488 3 0.3820388010 10.3958045974 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.889496630008011 @@ 3 2 -106.840972212867200 @@ 3 3 -106.806804695277791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3672 % Double Excitation Contribution : 4.6328 % ||T1||/||T2|| : 4.5371 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 | | 0.828977 | | 1 3 | 2 1 | 68 | | 0.334518 | | 1 3 | 3 1 | 69 | | -0.297077 | | 1 3 | 4 1 | 70 | | -0.225731 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.047870 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.051004 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.055794 | | 3 1 1 1 | 13 18 1 4 | 13 102 | 9507 | -0.044070 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.049570 | | 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.043416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.195312 Printed all double excitations greater than 0.043048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5601 % Double Excitation Contribution : 4.4399 % ||T1||/||T2|| : 4.6393 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 | | 0.819559 | | 3 1 | 2 4 | 47 | | -0.480758 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.042349 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.044767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.195510 Printed all double excitations greater than 0.042142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5761 % Double Excitation Contribution : 4.4239 % ||T1||/||T2|| : 4.6481 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 | | -0.273520 | | 1 3 | 2 1 | 68 | | 0.809386 | | 1 3 | 3 1 | 69 | | 0.352621 | | 1 3 | 4 1 | 70 | | -0.213297 | | 1 3 | 6 1 | 72 | | -0.217618 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.042208 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.053224 | | 3 1 1 1 | 12 19 4 4 | 57 103 | 9645 | -0.048051 | | 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.051101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.195526 Printed all double excitations greater than 0.042066 ******************************************************************************* -------------------------- 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 0.2958165862 8.0495787821 2 0.3456029682 9.4043351519 3 0.3789297763 10.3112037323 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.893026910112425 @@ 3 2 -106.843240528084493 @@ 3 3 -106.809913719959340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5123 % Double Excitation Contribution (+/-): 0.3677 % / 1.1200 % ||T1||/||T2|| : 8.1374 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 | | 0.825887 | | 1 3 | 2 1 | 68 | | 0.358776 | | 1 3 | 3 1 | 69 | | -0.294629 | | 1 3 | 4 1 | 70 | | -0.253834 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.024694 | | 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.026409 | | 3 1 1 1 | 14 18 1 4 | 14 102 | (-) 9508 | -0.024412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198507 Printed all double excitations greater than 0.024394 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4637 % Double Excitation Contribution (+/-): 0.4419 % / 1.0944 % ||T1||/||T2|| : 8.0058 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 | | 0.817858 | | 3 1 | 2 4 | 47 | | -0.500836 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 19 3 2 | 36 47 | (-) 4360 | 0.008403 | | 3 1 1 1 | 8 19 3 2 | 38 47 | (-) 4362 | 0.006390 | | 3 1 1 1 | 13 19 4 2 | 58 47 | (-) 4382 | -0.009243 | | 3 1 1 1 | 12 21 1 2 | 12 49 | (-) 4524 | 0.005635 | | 3 1 1 1 | 12 21 2 2 | 27 49 | (-) 4539 | 0.005633 | | 3 1 1 1 | 13 13 4 3 | 58 69 | (-) 6450 | -0.006601 | | 3 1 1 1 | 15 13 4 3 | 60 69 | (+) 6452 | 0.005704 | | 3 1 1 1 | 15 13 4 3 | 60 69 | (-) 6452 | -0.008278 | | 3 1 1 1 | 1 14 1 3 | 1 70 | (-) 6487 | -0.014480 | | 3 1 1 1 | 2 14 1 3 | 2 70 | (-) 6488 | 0.013009 | | 3 1 1 1 | 3 14 1 3 | 3 70 | (-) 6489 | -0.015459 | | 3 1 1 1 | 4 14 1 3 | 4 70 | (-) 6490 | 0.010009 | | 3 1 1 1 | 8 14 1 3 | 8 70 | (-) 6494 | -0.006864 | | 3 1 1 1 | 2 14 2 3 | 17 70 | (-) 6503 | 0.009999 | | 3 1 1 1 | 3 14 2 3 | 18 70 | (-) 6504 | -0.017719 | | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.020548 | | 3 1 1 1 | 5 14 2 3 | 20 70 | (-) 6506 | 0.020221 | | 3 1 1 1 | 8 14 2 3 | 23 70 | (-) 6509 | 0.012499 | | 3 1 1 1 | 9 14 2 3 | 24 70 | (-) 6510 | 0.016316 | | 3 1 1 1 | 10 14 2 3 | 25 70 | (-) 6511 | -0.019459 | | 3 1 1 1 | 12 14 2 3 | 27 70 | (-) 6513 | -0.006187 | | 3 1 1 1 | 2 14 3 3 | 32 70 | (-) 6518 | 0.008943 | | 3 1 1 1 | 3 14 3 3 | 33 70 | (+) 6519 | 0.010191 | | 3 1 1 1 | 3 14 3 3 | 33 70 | (-) 6519 | -0.017264 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.016184 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.020558 | | 3 1 1 1 | 5 14 3 3 | 35 70 | (+) 6521 | -0.015754 | | 3 1 1 1 | 5 14 3 3 | 35 70 | (-) 6521 | 0.020244 | | 3 1 1 1 | 8 14 3 3 | 38 70 | (+) 6524 | -0.010089 | | 3 1 1 1 | 8 14 3 3 | 38 70 | (-) 6524 | 0.012675 | | 3 1 1 1 | 9 14 3 3 | 39 70 | (+) 6525 | -0.013358 | | 3 1 1 1 | 9 14 3 3 | 39 70 | (-) 6525 | 0.016399 | | 3 1 1 1 | 10 14 3 3 | 40 70 | (+) 6526 | 0.016377 | | 3 1 1 1 | 10 14 3 3 | 40 70 | (-) 6526 | -0.019512 | | 3 1 1 1 | 12 14 3 3 | 42 70 | (+) 6528 | 0.005531 | | 3 1 1 1 | 12 14 3 3 | 42 70 | (-) 6528 | -0.006188 | | 3 1 1 1 | 1 15 2 3 | 16 71 | (-) 6596 | -0.006103 | | 3 1 1 1 | 6 15 2 3 | 21 71 | (+) 6601 | -0.005845 | | 3 1 1 1 | 6 15 2 3 | 21 71 | (-) 6601 | 0.005973 | | 3 1 1 1 | 8 15 2 3 | 23 71 | (-) 6603 | -0.005301 | | 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.012610 | | 3 1 1 1 | 14 15 3 3 | 44 71 | (-) 6624 | 0.008121 | | 3 1 1 1 | 3 15 4 3 | 48 71 | (-) 6628 | -0.011224 | | 3 1 1 1 | 4 15 4 3 | 49 71 | (-) 6629 | 0.007297 | | 3 1 1 1 | 5 15 4 3 | 50 71 | (-) 6630 | -0.007364 | | 3 1 1 1 | 6 15 4 3 | 51 71 | (-) 6631 | 0.009763 | | 3 1 1 1 | 7 15 4 3 | 52 71 | (-) 6632 | -0.006526 | | 4 1 2 1 | 2 13 1 3 | 62 69 | (+) 6454 | -0.005749 | | 4 1 2 1 | 2 13 1 3 | 62 69 | (-) 6454 | 0.009783 | | 4 1 2 1 | 5 15 1 3 | 65 71 | (-) 6645 | -0.006049 | | 4 1 2 1 | 6 15 1 3 | 66 71 | (-) 6646 | 0.011172 | | 1 1 3 1 | 7 19 1 2 | 73 47 | (-) 4397 | -0.009244 | | 1 1 3 1 | 18 20 1 2 | 84 48 | (-) 4502 | -0.005015 | | 1 1 3 1 | 1 13 1 3 | 67 69 | (+) 6459 | 0.009795 | | 1 1 3 1 | 1 13 1 3 | 67 69 | (-) 6459 | -0.010381 | | 1 1 3 1 | 3 13 1 3 | 69 69 | (+) 6461 | -0.005408 | | 1 1 3 1 | 3 13 1 3 | 69 69 | (-) 6461 | 0.008187 | | 1 1 3 1 | 4 13 1 3 | 70 69 | (-) 6462 | 0.005249 | | 1 1 3 1 | 6 13 1 3 | 72 69 | (+) 6464 | 0.005996 | | 1 1 3 1 | 7 13 1 3 | 73 69 | (-) 6465 | 0.006988 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | 0.007000 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.022312 | | 1 1 3 1 | 24 13 1 3 | 90 69 | (-) 6482 | -0.013029 | | 1 1 3 1 | 26 13 1 3 | 92 69 | (-) 6484 | -0.006529 | | 1 1 3 1 | 28 13 1 3 | 94 69 | (-) 6486 | 0.018047 | | 1 1 3 1 | 1 15 1 3 | 67 71 | (-) 6647 | -0.011707 | | 1 1 3 1 | 2 15 1 3 | 68 71 | (-) 6648 | -0.013257 | | 1 1 3 1 | 5 15 1 3 | 71 71 | (-) 6651 | -0.006925 | | 1 1 3 1 | 6 15 1 3 | 72 71 | (-) 6652 | -0.010626 | | 1 1 3 1 | 7 15 1 3 | 73 71 | (-) 6653 | 0.010827 | | 1 1 3 1 | 15 15 1 3 | 81 71 | (-) 6661 | 0.010239 | | 1 1 3 1 | 16 15 1 3 | 82 71 | (+) 6662 | 0.007358 | | 1 1 3 1 | 16 15 1 3 | 82 71 | (-) 6662 | -0.011417 | | 1 1 3 1 | 17 15 1 3 | 83 71 | (+) 6663 | 0.008569 | | 1 1 3 1 | 17 15 1 3 | 83 71 | (-) 6663 | -0.013355 | | 1 1 3 1 | 20 15 1 3 | 86 71 | (+) 6666 | 0.005681 | | 1 1 3 1 | 20 15 1 3 | 86 71 | (-) 6666 | -0.007073 | | 1 1 3 1 | 21 15 1 3 | 87 71 | (+) 6667 | 0.008908 | | 1 1 3 1 | 21 15 1 3 | 87 71 | (-) 6667 | -0.010783 | | 1 1 3 1 | 22 15 1 3 | 88 71 | (+) 6668 | -0.009042 | | 1 1 3 1 | 22 15 1 3 | 88 71 | (-) 6668 | 0.010797 | | 4 2 1 1 | 2 15 4 3 | 20 45 | (+) 15744 | -0.005069 | | 4 2 1 1 | 3 15 4 3 | 21 45 | (+) 15745 | 0.009429 | | 4 2 1 1 | 4 15 4 3 | 22 45 | (+) 15746 | -0.009696 | | 4 2 1 1 | 5 15 4 3 | 23 45 | (+) 15747 | -0.011158 | | 3 2 2 1 | 10 13 1 3 | 34 43 | (+) 15650 | 0.008635 | | 3 2 2 1 | 11 13 1 3 | 35 43 | (+) 15651 | -0.015201 | | 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.017507 | | 3 2 2 1 | 13 13 1 3 | 37 43 | (+) 15653 | 0.016939 | | 3 2 2 1 | 2 15 1 3 | 26 45 | (+) 15750 | -0.005281 | | 3 2 2 1 | 3 15 1 3 | 27 45 | (+) 15751 | -0.008837 | | 3 2 2 1 | 4 15 1 3 | 28 45 | (+) 15752 | 0.008866 | | 2 2 3 1 | 1 13 1 3 | 40 43 | (+) 15656 | 0.009863 | | 2 2 3 1 | 2 13 1 3 | 41 43 | (+) 15657 | 0.013269 | | 2 2 3 1 | 3 13 1 3 | 42 43 | (+) 15658 | -0.016243 | | 2 2 3 1 | 5 13 1 3 | 44 43 | (+) 15660 | -0.005427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.198458 Printed all double excitations greater than 0.004958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5395 % Double Excitation Contribution (+/-): 0.3640 % / 1.0965 % ||T1||/||T2|| : 8.2141 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 | | -0.315715 | | 1 3 | 2 1 | 68 | | 0.792860 | | 1 3 | 3 1 | 69 | | 0.359070 | | 1 3 | 4 1 | 70 | | -0.235478 | | 1 3 | 6 1 | 72 | | -0.242784 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.024196 | | 4 1 2 1 | 2 19 1 4 | 62 103 | (-) 9650 | -0.024805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198534 Printed all double excitations greater than 0.024170 ******************************************************************************* -------------------------- 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 0.3675831883 10.0024473657 2 0.3689755972 10.0403367382 3 0.4495630707 12.2332334445 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.821260307997036 @@ 4 2 -106.819867899136284 @@ 4 3 -106.739280425548330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4163 % Double Excitation Contribution : 4.5837 % ||T1||/||T2|| : 4.5625 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 | | 0.581920 | | 2 3 | 2 1 | 41 | | -0.337033 | | 3 2 | 1 1 | 25 | | 0.581920 | | 3 2 | 2 1 | 26 | | -0.337033 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013149 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013149 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.014368 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014239 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014239 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.014368 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | 0.008856 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.010967 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.012727 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.016131 | | 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.010824 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.019023 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.032389 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.036556 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.036698 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.019270 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.029022 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.035182 | | 4 1 1 1 | 3 10 4 3 | 21 66 | 12367 | 0.009072 | | 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | -0.008907 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.012791 | | 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.008779 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.012047 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.017971 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.016815 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.019315 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.014305 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.014249 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.025212 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.014646 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.017764 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.014669 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.015298 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.015403 | | 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | -0.009583 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.019270 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.029022 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.035182 | | 4 1 1 1 | 6 22 1 4 | 6 106 | 14512 | 0.009072 | | 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | -0.009308 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.012047 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.017971 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.016815 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.019315 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.014305 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.014249 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.016473 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.026981 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.029918 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.029360 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.015785 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.022335 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.027232 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.010611 | | 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | -0.009308 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.008856 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.010967 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.016473 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.026981 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.029918 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.029360 | | 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | -0.008907 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.012928 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.020439 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.020561 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.022812 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.010225 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.017761 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.018812 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.025212 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.014646 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.017764 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.014669 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.015298 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.015403 | | 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | -0.009583 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.012928 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.020439 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.020561 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.022812 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.010225 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.017761 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.018812 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.012727 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.016131 | | 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.010824 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.015785 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.022335 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.027232 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.019023 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.032389 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.036556 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.036698 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.012791 | | 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | -0.008779 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.010611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.195363 Printed all double excitations greater than 0.008564 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6416 % Double Excitation Contribution : 4.3584 % ||T1||/||T2|| : 4.6844 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 | | 0.583919 | | 2 3 | 2 1 | 41 | | -0.335332 | | 3 2 | 1 1 | 25 | | -0.583921 | | 3 2 | 2 1 | 26 | | 0.335333 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.013202 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013202 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.014443 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.014443 | | 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.008466 | | 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | -0.008466 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014443 | | 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | 0.008466 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.014443 | | 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | -0.008466 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.008815 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.010985 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.012731 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.016178 | | 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | 0.010847 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.016273 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.030824 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.036033 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.036227 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.019230 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.028911 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.035151 | | 4 1 1 1 | 3 10 4 3 | 21 66 | 12367 | -0.009055 | | 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.008850 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.012764 | | 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | 0.008733 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.011573 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.017261 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.016459 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.018870 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.014300 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.014317 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.025323 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.014686 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.017830 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.014722 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.015359 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.015456 | | 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | -0.009622 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.019230 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.028911 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.035151 | | 4 1 1 1 | 6 22 1 4 | 6 106 | 14512 | 0.009055 | | 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | -0.009282 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.011573 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.017260 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.016459 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.018870 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.014300 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.014317 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.016273 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.026769 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.029839 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.029323 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.015829 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.022438 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.027388 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.010582 | | 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | 0.009282 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.008815 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.010985 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.016273 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.026769 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.029839 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.029323 | | 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | -0.008850 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.017260 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.019212 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.021698 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.009972 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.017336 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.018461 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.025323 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.014686 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.017830 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.014722 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.015359 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.015456 | | 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | 0.009622 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.017261 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.019212 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.021698 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.009972 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.017336 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.018461 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.012730 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.016178 | | 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.010847 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.015829 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.022438 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.027388 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.016273 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.030824 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.036033 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.036226 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.012764 | | 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | -0.008733 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.010582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.195593 Printed all double excitations greater than 0.008351 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4953 % Double Excitation Contribution : 4.5047 % ||T1||/||T2|| : 4.6042 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 | | 0.357698 | | 2 3 | 2 1 | 41 | | 0.564278 | | 3 2 | 1 1 | 25 | | 0.357677 | | 3 2 | 2 1 | 26 | | 0.564245 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 4 3 | 55 32 | 2969 | 0.012736 | | 3 2 1 1 | 2 10 3 4 | 32 55 | 5108 | 0.012737 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.008695 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.008814 | | 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.013991 | | 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | -0.013782 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.008815 | | 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | -0.013783 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.008695 | | 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | 0.013992 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.010316 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.011648 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.017470 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.023051 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.020978 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.012545 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.017154 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.022874 | | 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.015476 | | 4 1 1 1 | 3 12 1 3 | 3 68 | 12457 | -0.010839 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.023103 | | 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | 0.014531 | | 4 1 1 1 | 1 13 1 3 | 1 69 | 12509 | 0.008637 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.011989 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.029063 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.027446 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.030759 | | 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | -0.014316 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.022965 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.025380 | | 4 1 1 1 | 6 18 1 3 | 6 74 | 12784 | -0.013004 | | 4 1 1 1 | 1 18 2 3 | 7 74 | 12785 | 0.008867 | | 4 1 1 1 | 2 18 2 3 | 8 74 | 12786 | 0.013212 | | 4 1 1 1 | 6 18 2 3 | 12 74 | 12790 | 0.009961 | | 4 1 1 1 | 3 18 4 3 | 21 74 | 12799 | -0.012667 | | 4 1 1 1 | 5 18 4 3 | 23 74 | 12801 | 0.012211 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.017000 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.008782 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.010778 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.010853 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.010209 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.009284 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.012546 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.017155 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.022875 | | 4 1 1 1 | 4 23 3 4 | 16 107 | 14576 | 0.008541 | | 4 1 1 1 | 6 23 3 4 | 18 107 | 14578 | 0.010413 | | 4 1 1 1 | 2 23 4 4 | 20 107 | 14580 | -0.012432 | | 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | 0.015469 | | 4 1 1 1 | 2 24 1 4 | 2 108 | 14616 | -0.010019 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | -0.011990 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | 0.029064 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.027448 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.030761 | | 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | -0.014317 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.022966 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | 0.025382 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.009985 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.013307 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.018879 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.015729 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.010275 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.012682 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.017930 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.017599 | | 3 1 2 1 | 5 12 1 3 | 29 68 | 12483 | 0.012499 | | 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | -0.014285 | | 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | 0.015468 | | 3 1 2 1 | 8 12 1 3 | 32 68 | 12486 | -0.010018 | | 3 1 2 1 | 3 18 1 3 | 27 74 | 12805 | 0.008798 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.009985 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.013308 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.018880 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.015730 | | 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | 0.015477 | | 3 1 2 1 | 3 23 1 4 | 27 107 | 14587 | -0.010840 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | -0.015277 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | 0.033619 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.034196 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.037230 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | -0.017832 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.029094 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | 0.033133 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.016999 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.008781 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.010777 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.010852 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.010208 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.009284 | | 2 1 3 1 | 7 11 1 3 | 46 67 | 12446 | 0.008541 | | 2 1 3 1 | 9 11 1 3 | 48 67 | 12448 | 0.010412 | | 2 1 3 1 | 11 11 1 3 | 50 67 | 12450 | -0.012431 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.015276 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.033617 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.034194 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.037227 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.017831 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.029092 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.033131 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.010316 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.010276 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.012682 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.017931 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.011648 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.017472 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.023052 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.020980 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.023105 | | 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | 0.014532 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.017600 | | 2 1 3 1 | 14 23 1 4 | 53 107 | 14613 | 0.012500 | | 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | -0.014286 | | 2 1 3 1 | 1 24 1 4 | 40 108 | 14654 | 0.008638 | | 3 2 2 2 | 6 1 1 1 | 30 113 | 14914 | -0.012668 | | 3 2 2 2 | 8 1 1 1 | 32 113 | 14916 | 0.012212 | | 3 2 2 2 | 12 1 1 1 | 36 113 | 14920 | 0.008798 | | 2 2 3 2 | 6 1 1 1 | 45 113 | 14929 | -0.013004 | | 2 2 3 2 | 7 1 1 1 | 46 113 | 14930 | 0.008868 | | 2 2 3 2 | 8 1 1 1 | 47 113 | 14931 | 0.013213 | | 2 2 3 2 | 12 1 1 1 | 51 113 | 14935 | 0.009962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.195443 Printed all double excitations greater than 0.008490 ******************************************************************************* -------------------------- 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 0.3636784888 9.8961950873 2 0.3684312184 10.0255234394 3 0.4472003390 12.1689402421 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.825165007500956 @@ 4 2 -106.820412277865557 @@ 4 3 -106.741643157334551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6155 % Double Excitation Contribution (+/-): 0.3172 % / 1.0673 % ||T1||/||T2|| : 8.4397 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 | | 0.574982 | | 2 3 | 2 1 | 41 | | -0.357624 | | 3 2 | 1 1 | 25 | | 0.574981 | | 3 2 | 2 1 | 26 | | -0.357623 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006487 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006487 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.006990 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007102 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007102 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.006990 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.005414 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.005039 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.006278 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.007966 | | 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | 0.005351 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.007919 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.015055 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.017667 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.017815 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.009482 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.014299 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.017374 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.004734 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.005790 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.006886 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.007242 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.005047 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.008004 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.006001 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.009421 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.006014 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.007423 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.006147 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.007537 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.010650 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.012491 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.006404 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.007259 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.007704 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.008808 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.005830 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.007238 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.006195 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.007565 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.006667 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.007633 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | 0.004753 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.009482 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.014299 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.017374 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.004985 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.007119 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.007242 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.008004 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.009421 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.007423 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.007537 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.006314 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.007119 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.012181 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.011163 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.014301 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.010934 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.014118 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.006539 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.007743 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.008886 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.010961 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.011066 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.013413 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.005005 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.005683 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.004985 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.005414 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.006314 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.012181 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.014301 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.014118 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.004734 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.008953 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.010189 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.011408 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.005386 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.009326 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.010021 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.010650 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.012491 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.006404 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.007259 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.007704 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.008808 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.005830 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.007238 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.006195 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.007565 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.006667 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.007633 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | 0.004753 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.008953 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.010189 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.011408 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.005386 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.009326 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.010021 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.005039 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.006278 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.007966 | | 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | 0.005351 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.007743 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.010961 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.013413 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.007919 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.015055 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.017667 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.017815 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.005790 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.006886 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.005005 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.005683 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.011163 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.005047 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.006539 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.008886 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.006014 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.010934 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.006001 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011066 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.006147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.198611 Printed all double excitations greater than 0.004707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5378 % Double Excitation Contribution (+/-): 0.3317 % / 1.1305 % ||T1||/||T2|| : 8.2091 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 | | -0.590901 | | 2 3 | 2 1 | 41 | | 0.342227 | | 3 2 | 1 1 | 25 | | 0.590901 | | 3 2 | 2 1 | 26 | | -0.342228 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006691 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.006691 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007221 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007221 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007221 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007221 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.005568 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.005183 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.006462 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.008186 | | 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | 0.005490 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.009552 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.016327 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.018495 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.018587 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.009791 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.014768 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.017914 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.005440 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.006519 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.007219 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.005096 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.007747 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.006159 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.009203 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.006117 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.007044 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.006070 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.007067 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.010917 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.012818 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.006564 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.007439 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.007885 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.009025 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.005996 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.007446 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.006365 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.007769 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.006831 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.007822 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.004869 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.009791 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.014768 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.017914 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | 0.007661 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.007219 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.007747 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.009203 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.007044 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.007067 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.006603 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.007661 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.012664 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.011830 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.014788 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.011560 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.014536 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.006936 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.007952 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.009332 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.011201 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.011555 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.013722 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.005409 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.005568 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | -0.006603 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | 0.012664 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.014788 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.014536 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.006385 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.010113 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.010353 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.011436 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.005222 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.009077 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.009660 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.010917 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.012818 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.006564 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.007439 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.007885 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.009025 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.005996 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.007446 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.006365 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.007769 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.006831 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.007823 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | 0.004869 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.006385 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.010113 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.010353 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.011436 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.005222 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.009077 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.009660 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | 0.005183 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.006462 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.008185 | | 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | -0.005490 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.007952 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.011201 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.013722 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.009552 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | 0.016327 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.018495 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.018587 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.005440 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.006519 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.005409 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.011830 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.005096 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.006936 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.009332 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.006117 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.011560 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.006159 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.011555 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.006070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.198532 Printed all double excitations greater than 0.004837 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5373 % Double Excitation Contribution (+/-): 0.3578 % / 1.1049 % ||T1||/||T2|| : 8.2077 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 | | 0.387656 | | 2 3 | 2 1 | 41 | | 0.553407 | | 3 2 | 1 1 | 25 | | 0.387667 | | 3 2 | 2 1 | 26 | | 0.553425 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 4 3 | 55 32 | (-) 2969 | -0.006231 | | 3 2 1 1 | 2 10 3 4 | 32 55 | (-) 5108 | 0.006231 | | 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.006699 | | 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | 0.006867 | | 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | -0.006867 | | 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.006699 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.005577 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.005380 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.011006 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.012487 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.011965 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.006780 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.009401 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.012348 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.007592 | | 4 1 1 1 | 3 12 1 3 | 3 68 | (-) 12457 | 0.005309 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.009671 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.011401 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.006133 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.007143 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.008032 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.010829 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.011115 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.013384 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.008593 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.013836 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.006008 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.006990 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.008844 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.011035 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.010122 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.012413 | | 4 1 1 1 | 2 18 2 3 | 8 74 | (-) 12786 | -0.005531 | | 4 1 1 1 | 6 18 2 3 | 12 74 | (-) 12790 | -0.005008 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.007897 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.009116 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.005058 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.005831 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.005801 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.005495 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.005031 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.006780 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.009401 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.012348 | | 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.005115 | | 4 1 1 1 | 2 23 4 4 | 20 107 | (+) 14580 | -0.004874 | | 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | 0.006061 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.006616 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.007611 | | 4 1 1 1 | 2 24 1 4 | 2 108 | (-) 14616 | 0.004932 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013105 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.008032 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.010829 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.013383 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.013836 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.006989 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.011035 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.012412 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.013105 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.009120 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.009054 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.010237 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.009228 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.009269 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.005563 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.005722 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.007033 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.008078 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.009693 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.007575 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.008663 | | 3 1 2 1 | 5 12 1 3 | 29 68 | (-) 12483 | -0.006147 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.005670 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.007024 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.006616 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.007612 | | 3 1 2 1 | 8 12 1 3 | 32 68 | (-) 12486 | 0.004932 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.009120 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.010237 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.009268 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.007592 | | 3 1 2 1 | 3 23 1 4 | 27 107 | (-) 14587 | 0.005309 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.009164 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.013704 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.016713 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.017193 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.008739 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.014094 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.016241 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.007897 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.009117 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.005058 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.005831 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.005802 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.005495 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.005031 | | 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.005116 | | 2 1 3 1 | 11 11 1 3 | 50 67 | (+) 12450 | -0.004874 | | 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | 0.006061 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.009165 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.013704 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.016713 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.017194 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.008739 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.014095 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.016242 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.005577 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.005563 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.007033 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.009692 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.005380 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.011006 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.012487 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.011964 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.009670 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.011400 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.006133 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.007143 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.007575 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.008663 | | 2 1 3 1 | 14 23 1 4 | 53 107 | (-) 14613 | -0.006147 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.005670 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.007024 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.009054 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.011114 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.006008 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.005722 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.008844 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.009228 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.008593 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.008078 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.010121 | | 2 2 3 2 | 8 1 1 1 | 47 113 | (-) 14931 | -0.005531 | | 2 2 3 2 | 12 1 1 1 | 51 113 | (-) 14935 | -0.005008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.198532 Printed all double excitations greater than 0.004838 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 : -107.1888434962883849 Iter. 1: Coupled cluster CC3 energy : -107.1974234130013031 Iter. 2: Coupled cluster CC3 energy : -107.1969463935909346 Iter. 3: Coupled cluster CC3 energy : -107.1970467157175477 Iter. 4: Coupled cluster CC3 energy : -107.1970964217101709 Iter. 5: Coupled cluster CC3 energy : -107.1970995568377134 Iter. 6: Coupled cluster CC3 energy : -107.1970955593434809 Iter. 7: Coupled cluster CC3 energy : -107.1970959352954083 Iter. 8: Coupled cluster CC3 energy : -107.1970962538773335 Iter. 9: Coupled cluster CC3 energy : -107.1970961477816360 Iter. 10: Coupled cluster CC3 energy : -107.1970961916444196 Iter. 11: Coupled cluster CC3 energy : -107.1970961893756851 CC3 energy converged to within 0.10D-07 is -107.197096189376 Final 2-norm of the CC vector function: 6.47562781D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.8786287891 Total RSTAR energy: -107.1888434963 Total CC3 energy: -107.1970961894 +--------------------------------------------+ ! 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= 0.367584 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2743336751 7.4649990339 2 0.3591185386 9.7721125307 3 0.3679859920 10.0134082115 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.922762514310577 @@ 1 2 -106.837977650779024 @@ 1 3 -106.829110197401121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6650 % Double Excitation Contribution : 8.3350 % ||T1||/||T2|| : 3.3163 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 | | 0.808535 | | 1 1 | 2 4 | 86 | | 0.319201 | | 1 1 | 3 4 | 87 | | -0.309453 | | 1 1 | 4 4 | 88 | | -0.216766 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.068493 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.066180 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.065105 | | 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.067490 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.066180 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.065105 | | 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.067490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.191484 Printed all double excitations greater than 0.057741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1156 % Double Excitation Contribution : 7.8844 % ||T1||/||T2|| : 3.4181 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 | | 0.252933 | | 1 1 | 2 4 | 86 | | -0.792773 | | 1 1 | 3 4 | 87 | | -0.343631 | | 1 1 | 4 4 | 88 | | 0.211449 | | 1 1 | 6 4 | 90 | | 0.212345 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.076737 | | 2 1 2 1 | 2 2 1 4 | 114 86 | 6527 | -0.057859 | | 2 1 2 1 | 3 2 1 4 | 115 86 | 6641 | 0.065166 | | 2 1 2 1 | 4 2 1 4 | 116 86 | 6756 | 0.056784 | | 3 1 3 1 | 2 2 1 4 | 129 86 | 8342 | -0.057859 | | 3 1 3 1 | 3 2 1 4 | 130 86 | 8471 | 0.065166 | | 3 1 3 1 | 4 2 1 4 | 131 86 | 8601 | 0.056784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.191954 Printed all double excitations greater than 0.056158 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9911 % Double Excitation Contribution : 7.0089 % ||T1||/||T2|| : 3.6425 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 | | -0.573044 | | 2 2 | 2 1 | 114 | | 0.334641 | | 3 3 | 1 1 | 128 | | 0.573044 | | 3 3 | 2 1 | 129 | | -0.334641 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.061758 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.054303 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.061758 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.054303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.192864 Printed all double excitations greater than 0.052949 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= 0.367986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274335 7.465025 2 0.359120 9.772144 3 0.367987 10.013432 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.829109340997832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6650 % Double Excitation Contribution : 8.3350 % ||T1||/||T2|| : 3.3163 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 | | 0.808535 | | 1 1 | 2 4 | 86 | | 0.319200 | | 1 1 | 3 4 | 87 | | -0.309454 | | 1 1 | 4 4 | 88 | | -0.216766 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.068493 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.066180 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.065105 | | 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.067490 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.066180 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.065105 | | 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.067490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.191484 Printed all double excitations greater than 0.057741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1156 % Double Excitation Contribution : 7.8844 % ||T1||/||T2|| : 3.4181 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 | | 0.252933 | | 1 1 | 2 4 | 86 | | -0.792773 | | 1 1 | 3 4 | 87 | | -0.343630 | | 1 1 | 4 4 | 88 | | 0.211449 | | 1 1 | 6 4 | 90 | | 0.212345 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.076737 | | 2 1 2 1 | 2 2 1 4 | 114 86 | 6527 | -0.057859 | | 2 1 2 1 | 3 2 1 4 | 115 86 | 6641 | 0.065166 | | 2 1 2 1 | 4 2 1 4 | 116 86 | 6756 | 0.056784 | | 3 1 3 1 | 2 2 1 4 | 129 86 | 8342 | -0.057859 | | 3 1 3 1 | 3 2 1 4 | 130 86 | 8471 | 0.065166 | | 3 1 3 1 | 4 2 1 4 | 131 86 | 8601 | 0.056784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.191954 Printed all double excitations greater than 0.056158 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9911 % Double Excitation Contribution : 7.0089 % ||T1||/||T2|| : 3.6425 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 | | -0.573044 | | 2 2 | 2 1 | 114 | | 0.334641 | | 3 3 | 1 1 | 128 | | 0.573044 | | 3 3 | 2 1 | 129 | | -0.334641 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.061758 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.054303 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.061758 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.054303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.192864 Printed all double excitations greater than 0.052949 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= 0.359120 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274343 7.465265 2 0.359123 9.772227 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.837973434241988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6902 % Double Excitation Contribution : 8.3098 % ||T1||/||T2|| : 3.3217 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 | | 0.808631 | | 1 1 | 2 4 | 86 | | 0.319304 | | 1 1 | 3 4 | 87 | | -0.309468 | | 1 1 | 4 4 | 88 | | -0.216800 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.068344 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.065986 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.064954 | | 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.067361 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.065986 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.064954 | | 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.067361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.191510 Printed all double excitations greater than 0.057654 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1375 % Double Excitation Contribution : 7.8625 % ||T1||/||T2|| : 3.4232 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 | | 0.253051 | | 1 1 | 2 4 | 86 | | -0.792854 | | 1 1 | 3 4 | 87 | | -0.343668 | | 1 1 | 4 4 | 88 | | 0.211458 | | 1 1 | 6 4 | 90 | | 0.212352 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.076589 | | 2 1 2 1 | 2 2 1 4 | 114 86 | 6527 | -0.057700 | | 2 1 2 1 | 3 2 1 4 | 115 86 | 6641 | 0.065030 | | 2 1 2 1 | 4 2 1 4 | 116 86 | 6756 | 0.056682 | | 3 1 3 1 | 2 2 1 4 | 129 86 | 8342 | -0.057700 | | 3 1 3 1 | 3 2 1 4 | 130 86 | 8471 | 0.065030 | | 3 1 3 1 | 4 2 1 4 | 131 86 | 8601 | 0.056682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.191977 Printed all double excitations greater than 0.056080 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.274343 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274456 7.468322 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.274456 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274456 7.468330 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 -106.922640103258075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9224 % Double Excitation Contribution : 8.0776 % ||T1||/||T2|| : 3.3734 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 | | 0.809528 | | 1 1 | 2 4 | 86 | | 0.319975 | | 1 1 | 3 4 | 87 | | -0.309616 | | 1 1 | 4 4 | 88 | | -0.217413 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.066955 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.064163 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.063549 | | 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.066135 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.064163 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.063549 | | 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.066135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.191752 Printed all double excitations greater than 0.056842 -------------------------- 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= 0.358372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2727481235 7.4218539801 2 0.3549256446 9.6580180817 3 0.3592809530 9.7765320518 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.924348065911886 @@ 1 2 -106.842170544756442 @@ 1 3 -106.837815236359418 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7376 % Double Excitation Contribution (+/-): 1.1120 % / 2.1504 % ||T1||/||T2|| : 5.4454 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 | | 0.823050 | | 1 1 | 2 4 | 86 | | 0.338778 | | 1 1 | 3 4 | 87 | | -0.314460 | | 1 1 | 4 4 | 88 | | -0.231463 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 3 | 90 57 | (+) 4062 | -0.007635 | | 1 1 1 1 | 13 1 4 3 | 97 57 | (+) 4713 | -0.011254 | | 1 1 1 1 | 16 1 4 3 | 100 57 | (-) 5007 | -0.009110 | | 1 1 1 1 | 1 4 4 3 | 85 60 | (-) 3630 | -0.008519 | | 1 1 1 1 | 1 6 4 3 | 85 62 | (-) 3632 | -0.010163 | | 1 1 1 1 | 1 8 4 3 | 85 64 | (-) 3634 | 0.012169 | | 1 1 1 1 | 1 13 4 3 | 85 69 | (-) 3639 | -0.011393 | | 1 1 1 1 | 1 15 4 3 | 85 71 | (-) 3641 | 0.009286 | | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.010788 | | 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | -0.008125 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.033957 | | 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | 0.019462 | | 1 1 1 1 | 10 1 4 4 | 94 85 | (-) 4456 | 0.007704 | | 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | -0.023790 | | 1 1 1 1 | 13 1 4 4 | 97 85 | (-) 4741 | 0.014954 | | 1 1 1 1 | 14 1 4 4 | 98 85 | (-) 4838 | -0.014701 | | 1 1 1 1 | 15 1 4 4 | 99 85 | (-) 4936 | 0.018079 | | 1 1 1 1 | 16 1 4 4 | 100 85 | (-) 5035 | -0.011352 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.012688 | | 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | 0.008210 | | 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | -0.009222 | | 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | 0.007250 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.012013 | | 1 1 1 1 | 8 3 4 4 | 92 87 | (-) 4273 | -0.007528 | | 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.009754 | | 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | -0.007636 | | 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | -0.008867 | | 2 1 2 1 | 10 1 1 3 | 122 57 | (-) 7438 | 0.009877 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.017694 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.020080 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.029739 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.034019 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.029170 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.033076 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.029876 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.034518 | | 2 1 2 1 | 7 1 1 4 | 119 85 | (+) 7106 | -0.011674 | | 2 1 2 1 | 7 1 1 4 | 119 85 | (-) 7106 | -0.014993 | | 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | -0.018885 | | 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | -0.022380 | | 2 1 2 1 | 9 1 1 4 | 121 85 | (+) 7345 | 0.017639 | | 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.021355 | | 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | -0.007884 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | 0.010287 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | 0.013214 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | -0.011250 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | -0.013341 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | -0.010649 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | -0.013306 | | 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | -0.008718 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | 0.007339 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | 0.008939 | | 2 1 2 1 | 1 3 1 4 | 113 87 | (-) 6415 | 0.007497 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | -0.011339 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | -0.013400 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | 0.009755 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | 0.011384 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | 0.012501 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | 0.014578 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | 0.008544 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | 0.009849 | | 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | -0.007289 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.008495 | | 2 1 2 1 | 3 4 1 4 | 115 88 | (-) 6643 | 0.008387 | | 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | 0.009004 | | 3 1 3 1 | 10 1 1 3 | 137 57 | (-) 9373 | 0.009877 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.017694 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.020080 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.029739 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.034019 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.029170 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.033076 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.029876 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.034518 | | 3 1 3 1 | 7 1 1 4 | 134 85 | (+) 8996 | -0.011674 | | 3 1 3 1 | 7 1 1 4 | 134 85 | (-) 8996 | -0.014993 | | 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | -0.018885 | | 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | -0.022380 | | 3 1 3 1 | 9 1 1 4 | 136 85 | (+) 9265 | 0.017639 | | 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.021355 | | 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | -0.007884 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | 0.010287 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | 0.013214 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | -0.011250 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | -0.013341 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | -0.010649 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | -0.013306 | | 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | -0.008718 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | 0.007339 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | 0.008939 | | 3 1 3 1 | 1 3 1 4 | 128 87 | (-) 8215 | 0.007497 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | -0.011339 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | -0.013400 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | 0.009755 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | 0.011384 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | 0.012501 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | 0.014578 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | 0.008544 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | 0.009849 | | 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | -0.007289 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.008495 | | 3 1 3 1 | 3 4 1 4 | 130 88 | (-) 8473 | 0.008387 | | 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | 0.009004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196711 Printed all double excitations greater than 0.007225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1354 % Double Excitation Contribution (+/-): 1.0659 % / 1.7986 % ||T1||/||T2|| : 5.8232 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 | | 0.237645 | | 1 1 | 2 4 | 86 | | -0.741799 | | 1 1 | 3 4 | 87 | | -0.342459 | | 1 1 | 4 4 | 88 | | 0.197151 | | 1 1 | 6 4 | 90 | | 0.246103 | | 2 2 | 1 1 | 113 | | -0.203879 | | 3 3 | 1 1 | 128 | | -0.203879 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 2 4 3 | 97 58 | (+) 4714 | 0.010005 | | 1 1 1 1 | 16 2 4 3 | 100 58 | (-) 5008 | 0.008556 | | 1 1 1 1 | 2 4 4 3 | 86 60 | (-) 3715 | 0.007336 | | 1 1 1 1 | 2 6 4 3 | 86 62 | (-) 3717 | 0.009035 | | 1 1 1 1 | 2 8 4 3 | 86 64 | (-) 3719 | -0.010327 | | 1 1 1 1 | 2 13 4 3 | 86 69 | (-) 3724 | 0.010356 | | 1 1 1 1 | 2 15 4 3 | 86 71 | (-) 3726 | -0.007298 | | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.008337 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.011305 | | 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | -0.007238 | | 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.008118 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.029176 | | 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | -0.016300 | | 1 1 1 1 | 10 2 4 4 | 94 86 | (-) 4457 | -0.008212 | | 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | 0.019808 | | 1 1 1 1 | 13 2 4 4 | 97 86 | (-) 4742 | -0.017092 | | 1 1 1 1 | 14 2 4 4 | 98 86 | (-) 4839 | 0.014051 | | 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | -0.014876 | | 1 1 1 1 | 16 2 4 4 | 100 86 | (-) 5036 | 0.008706 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.013497 | | 1 1 1 1 | 8 3 4 4 | 92 87 | (-) 4273 | -0.007606 | | 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.009523 | | 1 1 1 1 | 13 3 4 4 | 97 87 | (-) 4743 | -0.006951 | | 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | -0.007251 | | 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | 0.008587 | | 2 1 2 1 | 10 2 1 3 | 122 58 | (-) 7439 | -0.008952 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.007292 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.009233 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.011241 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.010055 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.009904 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.009428 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.010757 | | 2 1 2 1 | 1 2 1 4 | 113 86 | (+) 6414 | 0.017495 | | 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | 0.014192 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | -0.026144 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | -0.025804 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | 0.026862 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | 0.030021 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | 0.023363 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | 0.026167 | | 2 1 2 1 | 7 2 1 4 | 119 86 | (+) 7107 | 0.011908 | | 2 1 2 1 | 7 2 1 4 | 119 86 | (-) 7107 | 0.014794 | | 2 1 2 1 | 8 2 1 4 | 120 86 | (+) 7226 | 0.013938 | | 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | 0.017057 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | -0.017466 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | -0.020767 | | 2 1 2 1 | 1 3 1 4 | 113 87 | (+) 6415 | 0.007574 | | 2 1 2 1 | 1 3 1 4 | 113 87 | (-) 6415 | 0.007756 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | -0.011886 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | -0.013175 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | 0.013129 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | 0.013471 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | 0.011536 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | 0.013168 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | 0.007108 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | 0.008424 | | 2 1 2 1 | 9 3 1 4 | 121 87 | (+) 7347 | -0.007889 | | 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | -0.009270 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.007984 | | 2 1 2 1 | 3 4 1 4 | 115 88 | (-) 6643 | -0.007764 | | 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | -0.007731 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.009096 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | 0.008730 | | 2 1 2 1 | 3 6 1 4 | 115 90 | (+) 6645 | -0.007475 | | 2 1 2 1 | 3 6 1 4 | 115 90 | (-) 6645 | -0.007133 | | 2 1 2 1 | 9 6 1 4 | 121 90 | (-) 7350 | 0.007203 | | 3 1 3 1 | 10 2 1 3 | 137 58 | (-) 9374 | -0.008952 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.007292 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.009233 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.011241 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.010055 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.009904 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.009428 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.010757 | | 3 1 3 1 | 1 2 1 4 | 128 86 | (+) 8214 | 0.017495 | | 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | 0.014192 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | -0.026144 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | -0.025804 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | 0.026862 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | 0.030021 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | 0.023363 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | 0.026167 | | 3 1 3 1 | 7 2 1 4 | 134 86 | (+) 8997 | 0.011908 | | 3 1 3 1 | 7 2 1 4 | 134 86 | (-) 8997 | 0.014794 | | 3 1 3 1 | 8 2 1 4 | 135 86 | (+) 9131 | 0.013938 | | 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | 0.017057 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | -0.017466 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | -0.020767 | | 3 1 3 1 | 1 3 1 4 | 128 87 | (+) 8215 | 0.007574 | | 3 1 3 1 | 1 3 1 4 | 128 87 | (-) 8215 | 0.007756 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | -0.011886 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | -0.013175 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | 0.013129 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | 0.013471 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | 0.011536 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | 0.013168 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | 0.007108 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | 0.008424 | | 3 1 3 1 | 9 3 1 4 | 136 87 | (+) 9267 | -0.007889 | | 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | -0.009270 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | 0.007984 | | 3 1 3 1 | 3 4 1 4 | 130 88 | (-) 8473 | -0.007764 | | 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | -0.007731 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.009096 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | 0.008730 | | 3 1 3 1 | 3 6 1 4 | 130 90 | (+) 8475 | -0.007475 | | 3 1 3 1 | 3 6 1 4 | 130 90 | (-) 8475 | -0.007133 | | 3 1 3 1 | 9 6 1 4 | 136 90 | (-) 9270 | 0.007203 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.007537 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.007729 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | 0.008134 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | -0.009161 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.007854 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.007130 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | -0.009161 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | 0.008530 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.007854 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.007130 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.007537 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.007729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.197115 Printed all double excitations greater than 0.006770 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6921 % Double Excitation Contribution (+/-): 0.8815 % / 1.4265 % ||T1||/||T2|| : 6.5061 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 | | -0.290625 | | 2 2 | 1 1 | 113 | | 0.512653 | | 2 2 | 2 1 | 114 | | -0.346698 | | 3 3 | 1 1 | 128 | | 0.512653 | | 3 3 | 2 1 | 129 | | -0.346698 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.011758 | | 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | -0.006546 | | 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | 0.007809 | | 1 1 1 1 | 13 2 4 4 | 97 86 | (-) 4742 | -0.006721 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.006305 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.007555 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.006151 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.007362 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.006147 | | 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | 0.013384 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | -0.014496 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | 0.009442 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | 0.013568 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | 0.007784 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | 0.011176 | | 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | 0.006631 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | -0.007411 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | -0.008303 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.015082 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.018881 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | -0.007516 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | 0.011938 | | 2 1 2 1 | 3 6 1 4 | 115 90 | (-) 6645 | -0.006800 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.008449 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.008620 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.009170 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.009777 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (+) 6537 | 0.006448 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | -0.006512 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | 0.006339 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | -0.007578 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.006453 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.007785 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.006582 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.007384 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.006305 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.007555 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.006151 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.007362 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.006147 | | 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | 0.013384 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | -0.014496 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | 0.009442 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | 0.013568 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | 0.007784 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | 0.011176 | | 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | 0.006631 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | -0.007411 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | -0.008303 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.015082 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.018881 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | -0.007516 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.011938 | | 3 1 3 1 | 3 6 1 4 | 130 90 | (-) 8475 | -0.006800 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.008449 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.008620 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.009170 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.009777 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (+) 8352 | 0.006448 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | -0.006512 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | 0.006339 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | -0.007578 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.006453 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.007785 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.006582 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.007384 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.013009 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.019700 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.019402 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.009704 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.014548 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.016791 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.009530 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.010583 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.009993 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.010396 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.020500 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.023150 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.011486 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.019220 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.017083 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.017924 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.016349 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.007158 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.008049 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.009970 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.011426 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.010976 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.013071 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.023150 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.011486 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.021733 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.013111 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.008118 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.014405 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.008913 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | 0.007450 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | 0.007930 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.006519 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.007887 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.019220 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.017083 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.013111 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.008118 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.007338 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.017924 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.016349 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.014405 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.008913 | | 3 2 3 2 | 4 4 1 1 | 131 116 | (+) 8631 | -0.007518 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.007158 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.008049 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.009970 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.011426 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | 0.007450 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | -0.007930 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.010976 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.013071 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.006519 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.007887 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.013009 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.019700 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.019402 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.009704 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.014548 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.016791 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.009530 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.010583 | | 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.009993 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.010396 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006112 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.006732 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.006732 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006112 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.006732 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.006732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9317 Printed all single excitations greater than 0.197679 Printed all double excitations greater than 0.006077 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= 0.359281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272759 7.422141 2 0.354935 9.658274 3 0.359288 9.776730 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.837807977166420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7376 % Double Excitation Contribution (+/-): 1.1120 % / 2.1504 % ||T1||/||T2|| : 5.4454 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 | | 0.823048 | | 1 1 | 2 4 | 86 | | 0.338783 | | 1 1 | 3 4 | 87 | | -0.314458 | | 1 1 | 4 4 | 88 | | -0.231464 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 3 | 90 57 | (+) 4062 | -0.007635 | | 1 1 1 1 | 13 1 4 3 | 97 57 | (+) 4713 | -0.011254 | | 1 1 1 1 | 16 1 4 3 | 100 57 | (-) 5007 | -0.009110 | | 1 1 1 1 | 1 4 4 3 | 85 60 | (-) 3630 | -0.008519 | | 1 1 1 1 | 1 6 4 3 | 85 62 | (-) 3632 | -0.010163 | | 1 1 1 1 | 1 8 4 3 | 85 64 | (-) 3634 | 0.012169 | | 1 1 1 1 | 1 13 4 3 | 85 69 | (-) 3639 | -0.011393 | | 1 1 1 1 | 1 15 4 3 | 85 71 | (-) 3641 | 0.009286 | | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.010788 | | 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | -0.008125 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.033957 | | 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | 0.019462 | | 1 1 1 1 | 10 1 4 4 | 94 85 | (-) 4456 | 0.007704 | | 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | -0.023790 | | 1 1 1 1 | 13 1 4 4 | 97 85 | (-) 4741 | 0.014954 | | 1 1 1 1 | 14 1 4 4 | 98 85 | (-) 4838 | -0.014701 | | 1 1 1 1 | 15 1 4 4 | 99 85 | (-) 4936 | 0.018079 | | 1 1 1 1 | 16 1 4 4 | 100 85 | (-) 5035 | -0.011352 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.012688 | | 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | 0.008210 | | 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | -0.009222 | | 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | 0.007251 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.012013 | | 1 1 1 1 | 8 3 4 4 | 92 87 | (-) 4273 | -0.007528 | | 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.009753 | | 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | -0.007636 | | 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | -0.008867 | | 2 1 2 1 | 10 1 1 3 | 122 57 | (-) 7438 | 0.009877 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.017694 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.020080 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.029739 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.034019 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.029170 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.033076 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.029876 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.034518 | | 2 1 2 1 | 7 1 1 4 | 119 85 | (+) 7106 | -0.011674 | | 2 1 2 1 | 7 1 1 4 | 119 85 | (-) 7106 | -0.014993 | | 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | -0.018885 | | 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | -0.022380 | | 2 1 2 1 | 9 1 1 4 | 121 85 | (+) 7345 | 0.017639 | | 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.021355 | | 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | -0.007884 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | 0.010287 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | 0.013214 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | -0.011250 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | -0.013341 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | -0.010649 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | -0.013307 | | 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | -0.008718 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | 0.007339 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | 0.008939 | | 2 1 2 1 | 1 3 1 4 | 113 87 | (-) 6415 | 0.007497 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | -0.011339 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | -0.013400 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | 0.009755 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | 0.011383 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | 0.012501 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | 0.014578 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | 0.008544 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | 0.009849 | | 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | -0.007289 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.008495 | | 2 1 2 1 | 3 4 1 4 | 115 88 | (-) 6643 | 0.008387 | | 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | 0.009004 | | 3 1 3 1 | 10 1 1 3 | 137 57 | (-) 9373 | 0.009877 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.017694 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.020080 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.029739 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.034019 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.029170 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.033076 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.029876 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.034518 | | 3 1 3 1 | 7 1 1 4 | 134 85 | (+) 8996 | -0.011674 | | 3 1 3 1 | 7 1 1 4 | 134 85 | (-) 8996 | -0.014993 | | 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | -0.018885 | | 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | -0.022380 | | 3 1 3 1 | 9 1 1 4 | 136 85 | (+) 9265 | 0.017639 | | 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.021355 | | 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | -0.007884 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | 0.010287 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | 0.013214 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | -0.011250 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | -0.013341 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | -0.010649 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | -0.013307 | | 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | -0.008718 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | 0.007339 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | 0.008939 | | 3 1 3 1 | 1 3 1 4 | 128 87 | (-) 8215 | 0.007497 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | -0.011339 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | -0.013400 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | 0.009755 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | 0.011383 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | 0.012501 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | 0.014578 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | 0.008544 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | 0.009849 | | 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | -0.007289 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.008495 | | 3 1 3 1 | 3 4 1 4 | 130 88 | (-) 8473 | 0.008387 | | 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | 0.009004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196711 Printed all double excitations greater than 0.007225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1356 % Double Excitation Contribution (+/-): 1.0659 % / 1.7985 % ||T1||/||T2|| : 5.8233 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 | | 0.237617 | | 1 1 | 2 4 | 86 | | -0.741722 | | 1 1 | 3 4 | 87 | | -0.342430 | | 1 1 | 4 4 | 88 | | 0.197125 | | 1 1 | 6 4 | 90 | | 0.246083 | | 2 2 | 1 1 | 113 | | -0.204008 | | 3 3 | 1 1 | 128 | | -0.204008 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 2 4 3 | 97 58 | (+) 4714 | 0.010004 | | 1 1 1 1 | 16 2 4 3 | 100 58 | (-) 5008 | 0.008555 | | 1 1 1 1 | 2 4 4 3 | 86 60 | (-) 3715 | 0.007335 | | 1 1 1 1 | 2 6 4 3 | 86 62 | (-) 3717 | 0.009034 | | 1 1 1 1 | 2 8 4 3 | 86 64 | (-) 3719 | -0.010326 | | 1 1 1 1 | 2 13 4 3 | 86 69 | (-) 3724 | 0.010355 | | 1 1 1 1 | 2 15 4 3 | 86 71 | (-) 3726 | -0.007297 | | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.008336 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.011304 | | 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | -0.007237 | | 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.008117 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.029173 | | 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | -0.016299 | | 1 1 1 1 | 10 2 4 4 | 94 86 | (-) 4457 | -0.008211 | | 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | 0.019806 | | 1 1 1 1 | 13 2 4 4 | 97 86 | (-) 4742 | -0.017090 | | 1 1 1 1 | 14 2 4 4 | 98 86 | (-) 4839 | 0.014050 | | 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | -0.014874 | | 1 1 1 1 | 16 2 4 4 | 100 86 | (-) 5036 | 0.008706 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.013496 | | 1 1 1 1 | 8 3 4 4 | 92 87 | (-) 4273 | -0.007605 | | 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.009522 | | 1 1 1 1 | 13 3 4 4 | 97 87 | (-) 4743 | -0.006950 | | 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | -0.007251 | | 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | 0.008586 | | 2 1 2 1 | 10 2 1 3 | 122 58 | (-) 7439 | -0.008951 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.007292 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.009231 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.011240 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.010054 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.009903 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.009426 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.010756 | | 2 1 2 1 | 1 2 1 4 | 113 86 | (+) 6414 | 0.017495 | | 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | 0.014189 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | -0.026142 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | -0.025800 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | 0.026860 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | 0.030018 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | 0.023361 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | 0.026164 | | 2 1 2 1 | 7 2 1 4 | 119 86 | (+) 7107 | 0.011906 | | 2 1 2 1 | 7 2 1 4 | 119 86 | (-) 7107 | 0.014792 | | 2 1 2 1 | 8 2 1 4 | 120 86 | (+) 7226 | 0.013937 | | 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | 0.017055 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | -0.017464 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | -0.020765 | | 2 1 2 1 | 1 3 1 4 | 113 87 | (+) 6415 | 0.007574 | | 2 1 2 1 | 1 3 1 4 | 113 87 | (-) 6415 | 0.007755 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | -0.011885 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | -0.013174 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | 0.013128 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | 0.013470 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | 0.011535 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | 0.013167 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | 0.007107 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | 0.008423 | | 2 1 2 1 | 9 3 1 4 | 121 87 | (+) 7347 | -0.007889 | | 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | -0.009269 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.007984 | | 2 1 2 1 | 3 4 1 4 | 115 88 | (-) 6643 | -0.007763 | | 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | -0.007730 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.009100 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | 0.008732 | | 2 1 2 1 | 3 6 1 4 | 115 90 | (+) 6645 | -0.007475 | | 2 1 2 1 | 3 6 1 4 | 115 90 | (-) 6645 | -0.007131 | | 2 1 2 1 | 9 6 1 4 | 121 90 | (-) 7350 | 0.007203 | | 3 1 3 1 | 10 2 1 3 | 137 58 | (-) 9374 | -0.008951 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.007292 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.009231 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.011240 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.010054 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.009903 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.009426 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.010756 | | 3 1 3 1 | 1 2 1 4 | 128 86 | (+) 8214 | 0.017495 | | 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | 0.014189 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | -0.026142 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | -0.025800 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | 0.026860 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | 0.030018 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | 0.023361 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | 0.026164 | | 3 1 3 1 | 7 2 1 4 | 134 86 | (+) 8997 | 0.011906 | | 3 1 3 1 | 7 2 1 4 | 134 86 | (-) 8997 | 0.014792 | | 3 1 3 1 | 8 2 1 4 | 135 86 | (+) 9131 | 0.013937 | | 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | 0.017055 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | -0.017464 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | -0.020765 | | 3 1 3 1 | 1 3 1 4 | 128 87 | (+) 8215 | 0.007574 | | 3 1 3 1 | 1 3 1 4 | 128 87 | (-) 8215 | 0.007755 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | -0.011885 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | -0.013174 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | 0.013128 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | 0.013470 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | 0.011535 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | 0.013167 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | 0.007107 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | 0.008423 | | 3 1 3 1 | 9 3 1 4 | 136 87 | (+) 9267 | -0.007889 | | 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | -0.009269 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | 0.007984 | | 3 1 3 1 | 3 4 1 4 | 130 88 | (-) 8473 | -0.007763 | | 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | -0.007730 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.009100 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | 0.008732 | | 3 1 3 1 | 3 6 1 4 | 130 90 | (+) 8475 | -0.007475 | | 3 1 3 1 | 3 6 1 4 | 130 90 | (-) 8475 | -0.007131 | | 3 1 3 1 | 9 6 1 4 | 136 90 | (-) 9270 | 0.007203 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.007542 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.007733 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | 0.008139 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | -0.009167 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.007859 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.007134 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | -0.009167 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | 0.008535 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.007859 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.007134 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.007542 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.007733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.197115 Printed all double excitations greater than 0.006770 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6919 % Double Excitation Contribution (+/-): 0.8815 % / 1.4266 % ||T1||/||T2|| : 6.5058 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 | | -0.290803 | | 2 2 | 1 1 | 113 | | 0.512604 | | 2 2 | 2 1 | 114 | | -0.346666 | | 3 3 | 1 1 | 128 | | 0.512604 | | 3 3 | 2 1 | 129 | | -0.346666 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.011765 | | 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | -0.006550 | | 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | 0.007814 | | 1 1 1 1 | 13 2 4 4 | 97 86 | (-) 4742 | -0.006725 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.006304 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.007555 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.006153 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.007365 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.006149 | | 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | 0.013387 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | -0.014502 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | 0.009448 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | 0.013575 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | 0.007790 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | 0.011182 | | 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | 0.006636 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | -0.007415 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | -0.008308 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.015080 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.018880 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | -0.007514 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | 0.011939 | | 2 1 2 1 | 3 6 1 4 | 115 90 | (-) 6645 | -0.006802 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.008448 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.008619 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.009169 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.009776 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (+) 6537 | 0.006448 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | -0.006511 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | 0.006338 | | 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | -0.007577 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.006452 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.007784 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.006582 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.007383 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.006304 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.007555 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.006153 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.007365 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.006149 | | 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | 0.013387 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | -0.014502 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | 0.009448 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | 0.013575 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | 0.007790 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | 0.011182 | | 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | 0.006636 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | -0.007415 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | -0.008308 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.015080 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.018880 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | -0.007514 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.011939 | | 3 1 3 1 | 3 6 1 4 | 130 90 | (-) 8475 | -0.006802 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.008448 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.008619 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.009169 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.009776 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (+) 8352 | 0.006448 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | -0.006511 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | 0.006338 | | 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | -0.007577 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.006452 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.007784 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.006582 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.007383 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.013008 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.019699 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.019400 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.009703 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.014546 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.016790 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.009529 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.010582 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.009992 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.010395 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.020498 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.023148 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.011485 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.019219 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.017081 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.017922 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.016347 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.007157 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.008048 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.009969 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.011425 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.010975 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.013070 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.023148 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.011485 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.021731 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.013110 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.008117 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.014404 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.008913 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | 0.007450 | | 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | 0.007929 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.006518 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.007886 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.019219 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.017081 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.013110 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.008117 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.007337 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.017922 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.016347 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.014404 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.008913 | | 3 2 3 2 | 4 4 1 1 | 131 116 | (+) 8631 | -0.007517 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.007157 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.008048 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.009969 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.011425 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | 0.007450 | | 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | -0.007929 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.010975 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.013070 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.006518 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.007886 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.013008 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.019699 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.019400 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.009703 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.014546 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.016790 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.009529 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.010582 | | 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.009992 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.010395 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006111 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.006731 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.006731 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006111 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.006731 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.006731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9317 Printed all single excitations greater than 0.197678 Printed all double excitations greater than 0.006077 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= 0.354935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272760 7.422164 2 0.354930 9.658143 Converged root to diff. 0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.842165942070835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7422 % Double Excitation Contribution (+/-): 1.1102 % / 2.1477 % ||T1||/||T2|| : 5.4494 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 | | 0.823064 | | 1 1 | 2 4 | 86 | | 0.338815 | | 1 1 | 3 4 | 87 | | -0.314459 | | 1 1 | 4 4 | 88 | | -0.231458 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 3 | 90 57 | (+) 4062 | -0.007630 | | 1 1 1 1 | 13 1 4 3 | 97 57 | (+) 4713 | -0.011251 | | 1 1 1 1 | 16 1 4 3 | 100 57 | (-) 5007 | -0.009109 | | 1 1 1 1 | 1 4 4 3 | 85 60 | (-) 3630 | -0.008515 | | 1 1 1 1 | 1 6 4 3 | 85 62 | (-) 3632 | -0.010159 | | 1 1 1 1 | 1 8 4 3 | 85 64 | (-) 3634 | 0.012166 | | 1 1 1 1 | 1 13 4 3 | 85 69 | (-) 3639 | -0.011392 | | 1 1 1 1 | 1 15 4 3 | 85 71 | (-) 3641 | 0.009285 | | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.010772 | | 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | -0.008113 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.033925 | | 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | 0.019446 | | 1 1 1 1 | 10 1 4 4 | 94 85 | (-) 4456 | 0.007701 | | 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | -0.023781 | | 1 1 1 1 | 13 1 4 4 | 97 85 | (-) 4741 | 0.014950 | | 1 1 1 1 | 14 1 4 4 | 98 85 | (-) 4838 | -0.014696 | | 1 1 1 1 | 15 1 4 4 | 99 85 | (-) 4936 | 0.018074 | | 1 1 1 1 | 16 1 4 4 | 100 85 | (-) 5035 | -0.011351 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.012678 | | 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | 0.008206 | | 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | -0.009220 | | 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | 0.007250 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.012003 | | 1 1 1 1 | 8 3 4 4 | 92 87 | (-) 4273 | -0.007521 | | 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.009750 | | 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | -0.007633 | | 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | -0.008862 | | 2 1 2 1 | 10 1 1 3 | 122 57 | (-) 7438 | 0.009876 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.017669 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.020052 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.029702 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.033979 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.029140 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.033046 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.029850 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.034491 | | 2 1 2 1 | 7 1 1 4 | 119 85 | (+) 7106 | -0.011669 | | 2 1 2 1 | 7 1 1 4 | 119 85 | (-) 7106 | -0.014988 | | 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | -0.018878 | | 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | -0.022373 | | 2 1 2 1 | 9 1 1 4 | 121 85 | (+) 7345 | 0.017636 | | 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.021353 | | 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | -0.007875 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | 0.010276 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | 0.013202 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | -0.011240 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | -0.013331 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | -0.010641 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | -0.013298 | | 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | -0.008717 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | 0.007338 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | 0.008939 | | 2 1 2 1 | 1 3 1 4 | 113 87 | (-) 6415 | 0.007489 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | -0.011328 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | -0.013387 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | 0.009747 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | 0.011375 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | 0.012492 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | 0.014568 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | 0.008542 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | 0.009846 | | 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | -0.007289 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.008490 | | 2 1 2 1 | 3 4 1 4 | 115 88 | (-) 6643 | 0.008383 | | 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | 0.009000 | | 3 1 3 1 | 10 1 1 3 | 137 57 | (-) 9373 | 0.009876 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.017669 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.020052 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.029702 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.033979 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.029140 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.033046 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.029850 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.034491 | | 3 1 3 1 | 7 1 1 4 | 134 85 | (+) 8996 | -0.011669 | | 3 1 3 1 | 7 1 1 4 | 134 85 | (-) 8996 | -0.014988 | | 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | -0.018878 | | 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | -0.022373 | | 3 1 3 1 | 9 1 1 4 | 136 85 | (+) 9265 | 0.017636 | | 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.021353 | | 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | -0.007875 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | 0.010276 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | 0.013202 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | -0.011240 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | -0.013331 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | -0.010641 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | -0.013298 | | 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | -0.008717 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | 0.007338 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | 0.008939 | | 3 1 3 1 | 1 3 1 4 | 128 87 | (-) 8215 | 0.007489 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | -0.011328 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | -0.013387 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | 0.009747 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | 0.011375 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | 0.012492 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | 0.014568 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | 0.008542 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | 0.009846 | | 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | -0.007289 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.008490 | | 3 1 3 1 | 3 4 1 4 | 130 88 | (-) 8473 | 0.008383 | | 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | 0.009000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196715 Printed all double excitations greater than 0.007220 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1391 % Double Excitation Contribution (+/-): 1.0644 % / 1.7965 % ||T1||/||T2|| : 5.8270 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 | | 0.237661 | | 1 1 | 2 4 | 86 | | -0.741736 | | 1 1 | 3 4 | 87 | | -0.342445 | | 1 1 | 4 4 | 88 | | 0.197122 | | 1 1 | 6 4 | 90 | | 0.246068 | | 2 2 | 1 1 | 113 | | -0.204005 | | 3 3 | 1 1 | 128 | | -0.204005 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 2 4 3 | 97 58 | (+) 4714 | 0.010001 | | 1 1 1 1 | 16 2 4 3 | 100 58 | (-) 5008 | 0.008554 | | 1 1 1 1 | 2 4 4 3 | 86 60 | (-) 3715 | 0.007332 | | 1 1 1 1 | 2 6 4 3 | 86 62 | (-) 3717 | 0.009031 | | 1 1 1 1 | 2 8 4 3 | 86 64 | (-) 3719 | -0.010323 | | 1 1 1 1 | 2 13 4 3 | 86 69 | (-) 3724 | 0.010352 | | 1 1 1 1 | 2 15 4 3 | 86 71 | (-) 3726 | -0.007296 | | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.008324 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.011294 | | 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | -0.007235 | | 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.008108 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.029148 | | 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | -0.016288 | | 1 1 1 1 | 10 2 4 4 | 94 86 | (-) 4457 | -0.008208 | | 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | 0.019799 | | 1 1 1 1 | 13 2 4 4 | 97 86 | (-) 4742 | -0.017086 | | 1 1 1 1 | 14 2 4 4 | 98 86 | (-) 4839 | 0.014046 | | 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | -0.014871 | | 1 1 1 1 | 16 2 4 4 | 100 86 | (-) 5036 | 0.008705 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.013486 | | 1 1 1 1 | 8 3 4 4 | 92 87 | (-) 4273 | -0.007600 | | 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.009519 | | 1 1 1 1 | 13 3 4 4 | 97 87 | (-) 4743 | -0.006949 | | 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | -0.007249 | | 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | 0.008579 | | 2 1 2 1 | 10 2 1 3 | 122 58 | (-) 7439 | -0.008950 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.007282 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.009220 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.011227 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.010045 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.009895 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.009419 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.010749 | | 2 1 2 1 | 1 2 1 4 | 113 86 | (+) 6414 | 0.017472 | | 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | 0.014172 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | -0.026113 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | -0.025773 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | 0.026836 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | 0.029993 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | 0.023344 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | 0.026146 | | 2 1 2 1 | 7 2 1 4 | 119 86 | (+) 7107 | 0.011902 | | 2 1 2 1 | 7 2 1 4 | 119 86 | (-) 7107 | 0.014787 | | 2 1 2 1 | 8 2 1 4 | 120 86 | (+) 7226 | 0.013932 | | 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | 0.017050 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | -0.017461 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | -0.020761 | | 2 1 2 1 | 1 3 1 4 | 113 87 | (+) 6415 | 0.007565 | | 2 1 2 1 | 1 3 1 4 | 113 87 | (-) 6415 | 0.007746 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | -0.011873 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | -0.013161 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | 0.013117 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | 0.013459 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | 0.011527 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | 0.013158 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | 0.007105 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | 0.008421 | | 2 1 2 1 | 9 3 1 4 | 121 87 | (+) 7347 | -0.007888 | | 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | -0.009268 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.007977 | | 2 1 2 1 | 3 4 1 4 | 115 88 | (-) 6643 | -0.007757 | | 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | -0.007725 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.009094 | | 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | 0.008728 | | 2 1 2 1 | 3 6 1 4 | 115 90 | (+) 6645 | -0.007472 | | 2 1 2 1 | 3 6 1 4 | 115 90 | (-) 6645 | -0.007128 | | 2 1 2 1 | 9 6 1 4 | 121 90 | (-) 7350 | 0.007202 | | 3 1 3 1 | 10 2 1 3 | 137 58 | (-) 9374 | -0.008950 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.007282 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.009220 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.011227 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.010045 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.009895 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.009419 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.010749 | | 3 1 3 1 | 1 2 1 4 | 128 86 | (+) 8214 | 0.017472 | | 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | 0.014172 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | -0.026113 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | -0.025773 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | 0.026836 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | 0.029993 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | 0.023344 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | 0.026146 | | 3 1 3 1 | 7 2 1 4 | 134 86 | (+) 8997 | 0.011902 | | 3 1 3 1 | 7 2 1 4 | 134 86 | (-) 8997 | 0.014787 | | 3 1 3 1 | 8 2 1 4 | 135 86 | (+) 9131 | 0.013932 | | 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | 0.017050 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | -0.017461 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | -0.020761 | | 3 1 3 1 | 1 3 1 4 | 128 87 | (+) 8215 | 0.007565 | | 3 1 3 1 | 1 3 1 4 | 128 87 | (-) 8215 | 0.007746 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | -0.011873 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | -0.013161 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | 0.013117 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | 0.013459 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | 0.011527 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | 0.013158 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | 0.007105 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | 0.008421 | | 3 1 3 1 | 9 3 1 4 | 136 87 | (+) 9267 | -0.007888 | | 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | -0.009268 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | 0.007977 | | 3 1 3 1 | 3 4 1 4 | 130 88 | (-) 8473 | -0.007757 | | 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | -0.007725 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.009094 | | 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | 0.008728 | | 3 1 3 1 | 3 6 1 4 | 130 90 | (+) 8475 | -0.007472 | | 3 1 3 1 | 3 6 1 4 | 130 90 | (-) 8475 | -0.007128 | | 3 1 3 1 | 9 6 1 4 | 136 90 | (-) 9270 | 0.007202 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.007537 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.007730 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | 0.008130 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | -0.009159 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.007853 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.007130 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | -0.009159 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | 0.008529 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.007853 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.007130 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.007537 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.007730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.197118 Printed all double excitations greater than 0.006766 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.272760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272838 7.424302 Converged root to diff. -0.000079 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.924258107303089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8471 % Double Excitation Contribution (+/-): 1.0661 % / 2.0868 % ||T1||/||T2|| : 5.5423 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 | | 0.823338 | | 1 1 | 2 4 | 86 | | 0.339302 | | 1 1 | 3 4 | 87 | | -0.314424 | | 1 1 | 4 4 | 88 | | -0.231895 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 3 | 90 57 | (+) 4062 | -0.007565 | | 1 1 1 1 | 13 1 4 3 | 97 57 | (+) 4713 | -0.011242 | | 1 1 1 1 | 16 1 4 3 | 100 57 | (-) 5007 | -0.009091 | | 1 1 1 1 | 1 4 4 3 | 85 60 | (-) 3630 | -0.008435 | | 1 1 1 1 | 1 6 4 3 | 85 62 | (-) 3632 | -0.010085 | | 1 1 1 1 | 1 8 4 3 | 85 64 | (-) 3634 | 0.012106 | | 1 1 1 1 | 1 13 4 3 | 85 69 | (-) 3639 | -0.011387 | | 1 1 1 1 | 1 15 4 3 | 85 71 | (-) 3641 | 0.009296 | | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.010430 | | 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | -0.007919 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.033230 | | 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | 0.019186 | | 1 1 1 1 | 10 1 4 4 | 94 85 | (-) 4456 | 0.007631 | | 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | -0.023599 | | 1 1 1 1 | 13 1 4 4 | 97 85 | (-) 4741 | 0.014894 | | 1 1 1 1 | 14 1 4 4 | 98 85 | (-) 4838 | -0.014654 | | 1 1 1 1 | 15 1 4 4 | 99 85 | (-) 4936 | 0.018048 | | 1 1 1 1 | 16 1 4 4 | 100 85 | (-) 5035 | -0.011366 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.012457 | | 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | 0.008107 | | 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | -0.009169 | | 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | 0.007246 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.011761 | | 1 1 1 1 | 8 3 4 4 | 92 87 | (-) 4273 | -0.007428 | | 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.009676 | | 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | -0.007619 | | 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | -0.008731 | | 2 1 2 1 | 10 1 1 3 | 122 57 | (-) 7438 | 0.009861 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.016992 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.019403 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.028750 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.033063 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.028413 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.032338 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.029211 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.033870 | | 2 1 2 1 | 7 1 1 4 | 119 85 | (+) 7106 | -0.011576 | | 2 1 2 1 | 7 1 1 4 | 119 85 | (-) 7106 | -0.014890 | | 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | -0.018721 | | 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | -0.022218 | | 2 1 2 1 | 9 1 1 4 | 121 85 | (+) 7345 | 0.017605 | | 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.021327 | | 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | -0.007649 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | 0.009959 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | 0.012887 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | -0.010993 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | -0.013098 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | -0.010432 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | -0.013096 | | 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | -0.008674 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | 0.007333 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | 0.008939 | | 2 1 2 1 | 1 3 1 4 | 113 87 | (-) 6415 | 0.007259 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | -0.010991 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | -0.013063 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | 0.009502 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | 0.011131 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | 0.012255 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | 0.014343 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | 0.008472 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | 0.009778 | | 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | -0.007282 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.008318 | | 2 1 2 1 | 3 4 1 4 | 115 88 | (-) 6643 | 0.008268 | | 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | 0.008895 | | 3 1 3 1 | 10 1 1 3 | 137 57 | (-) 9373 | 0.009861 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.016992 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.019403 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.028750 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.033063 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.028413 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.032338 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.029211 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.033870 | | 3 1 3 1 | 7 1 1 4 | 134 85 | (+) 8996 | -0.011576 | | 3 1 3 1 | 7 1 1 4 | 134 85 | (-) 8996 | -0.014890 | | 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | -0.018721 | | 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | -0.022218 | | 3 1 3 1 | 9 1 1 4 | 136 85 | (+) 9265 | 0.017605 | | 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.021327 | | 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | -0.007649 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | 0.009959 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | 0.012887 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | -0.010993 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | -0.013098 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | -0.010432 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | -0.013096 | | 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | -0.008674 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | 0.007333 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | 0.008939 | | 3 1 3 1 | 1 3 1 4 | 128 87 | (-) 8215 | 0.007259 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | -0.010991 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | -0.013063 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | 0.009502 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | 0.011131 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | 0.012255 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | 0.014343 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | 0.008472 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | 0.009778 | | 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | -0.007282 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.008318 | | 3 1 3 1 | 3 4 1 4 | 130 88 | (-) 8473 | 0.008268 | | 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | 0.008895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.196822 Printed all double excitations greater than 0.007103 ******************************************************************************* -------------------------- 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= 0.382039 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2986351132 8.1262748050 2 0.3461464567 9.4191242252 3 0.3824555162 10.4071439937 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.898461076135661 @@ 2 2 -106.850949732713303 @@ 2 3 -106.814640673207336 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1953 % Double Excitation Contribution : 7.8047 % ||T1||/||T2|| : 3.4370 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 | | 0.813882 | | 1 2 | 2 1 | 62 | | 0.327220 | | 1 2 | 3 1 | 63 | | -0.296192 | | 1 2 | 4 1 | 64 | | -0.222787 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.062362 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.061192 | | 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.063676 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.071560 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.071362 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.075063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.192037 Printed all double excitations greater than 0.055874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1112 % Double Excitation Contribution : 7.8888 % ||T1||/||T2|| : 3.4170 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 | | 0.804765 | | 2 1 | 2 4 | 47 | | -0.472844 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.064655 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.066517 | | 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.063362 | | 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.062791 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.065402 | | 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.062220 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.068628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.191949 Printed all double excitations greater than 0.056174 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7032 % Double Excitation Contribution : 7.2968 % ||T1||/||T2|| : 3.5644 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 | | -0.265566 | | 1 2 | 2 1 | 62 | | 0.796897 | | 1 2 | 3 1 | 63 | | 0.347636 | | 1 2 | 4 1 | 64 | | -0.214930 | | 1 2 | 6 1 | 66 | | -0.213828 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 10 1 4 | 10 94 | 8752 | 0.059316 | | 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.062730 | | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.073021 | | 2 1 1 1 | 6 10 3 4 | 36 94 | 8778 | -0.064053 | | 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.054827 | | 2 1 1 1 | 4 10 4 4 | 49 94 | 8791 | 0.054937 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.061820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.192565 Printed all double excitations greater than 0.054025 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= 0.382456 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298636 8.126294 2 0.346147 9.419148 3 0.382456 10.407169 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 -106.814639746139434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1953 % Double Excitation Contribution : 7.8047 % ||T1||/||T2|| : 3.4370 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 | | 0.813882 | | 1 2 | 2 1 | 62 | | 0.327220 | | 1 2 | 3 1 | 63 | | -0.296192 | | 1 2 | 4 1 | 64 | | -0.222787 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.062362 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.061192 | | 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.063676 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.071560 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.071362 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.075063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.192037 Printed all double excitations greater than 0.055874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1112 % Double Excitation Contribution : 7.8888 % ||T1||/||T2|| : 3.4170 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 | | 0.804765 | | 2 1 | 2 4 | 47 | | -0.472844 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.064655 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.066517 | | 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.063362 | | 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.062791 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.065402 | | 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.062220 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.068628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.191949 Printed all double excitations greater than 0.056174 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7032 % Double Excitation Contribution : 7.2968 % ||T1||/||T2|| : 3.5644 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 | | -0.265566 | | 1 2 | 2 1 | 62 | | 0.796897 | | 1 2 | 3 1 | 63 | | 0.347636 | | 1 2 | 4 1 | 64 | | -0.214930 | | 1 2 | 6 1 | 66 | | -0.213828 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 10 1 4 | 10 94 | 8752 | 0.059316 | | 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.062730 | | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.073021 | | 2 1 1 1 | 6 10 3 4 | 36 94 | 8778 | -0.064053 | | 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.054827 | | 2 1 1 1 | 4 10 4 4 | 49 94 | 8791 | 0.054937 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.061820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.192565 Printed all double excitations greater than 0.054025 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= 0.346147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298638 8.126350 2 0.346173 9.419852 Converged root to diff. -0.000026 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.850922978109381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2745 % Double Excitation Contribution : 7.7255 % ||T1||/||T2|| : 3.4560 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 | | 0.814247 | | 1 2 | 2 1 | 62 | | 0.327347 | | 1 2 | 3 1 | 63 | | -0.296318 | | 1 2 | 4 1 | 64 | | -0.222861 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.061711 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.060682 | | 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.063245 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.070989 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.070906 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.074680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.192119 Printed all double excitations greater than 0.055589 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1997 % Double Excitation Contribution : 7.8003 % ||T1||/||T2|| : 3.4380 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 | | 0.805232 | | 2 1 | 2 4 | 47 | | -0.472976 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.063954 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.065958 | | 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.062891 | | 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.062064 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.064830 | | 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.061741 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.068069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.192041 Printed all double excitations greater than 0.055858 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.298638 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298640 8.126415 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.898455919153847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3734 % Double Excitation Contribution : 7.6266 % ||T1||/||T2|| : 3.4802 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 | | 0.814703 | | 1 2 | 2 1 | 62 | | 0.327526 | | 1 2 | 3 1 | 63 | | -0.296433 | | 1 2 | 4 1 | 64 | | -0.222968 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.060898 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.060045 | | 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.062703 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.070279 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.070334 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.074198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.192222 Printed all double excitations greater than 0.055233 ******************************************************************************* -------------------------- 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= 0.378930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2961675327 8.0591285227 2 0.3443542796 9.3703566074 3 0.3797304318 10.3329906770 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.900928656678161 @@ 2 2 -106.852741909744850 @@ 2 3 -106.817365757534930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3353 % Double Excitation Contribution (+/-): 0.7389 % / 1.9258 % ||T1||/||T2|| : 6.0438 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 | | 0.822672 | | 1 2 | 2 1 | 62 | | 0.351780 | | 1 2 | 3 1 | 63 | | -0.297402 | | 1 2 | 4 1 | 64 | | -0.249028 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.033723 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.035136 | | 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.036275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197317 Printed all double excitations greater than 0.032648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0844 % Double Excitation Contribution (+/-): 0.9266 % / 1.9890 % ||T1||/||T2|| : 5.7705 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 | | 0.813910 | | 2 1 | 2 4 | 47 | | -0.496338 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.034684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.197063 Printed all double excitations greater than 0.034150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4375 % Double Excitation Contribution (+/-): 0.7148 % / 1.8477 % ||T1||/||T2|| : 6.1664 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 | | -0.304051 | | 1 2 | 2 1 | 62 | | 0.791987 | | 1 2 | 3 1 | 63 | | 0.356117 | | 1 2 | 4 1 | 64 | | -0.238016 | | 1 2 | 6 1 | 66 | | -0.240083 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.033925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.197421 Printed all double excitations greater than 0.032015 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= 0.379730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296175 8.059327 2 0.344349 9.370214 3 0.379737 10.333179 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.817358834706383 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3353 % Double Excitation Contribution (+/-): 0.7389 % / 1.9258 % ||T1||/||T2|| : 6.0438 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 | | 0.822670 | | 1 2 | 2 1 | 62 | | 0.351784 | | 1 2 | 3 1 | 63 | | -0.297400 | | 1 2 | 4 1 | 64 | | -0.249029 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.033722 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.035135 | | 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.036275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197317 Printed all double excitations greater than 0.032648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0835 % Double Excitation Contribution (+/-): 0.9270 % / 1.9896 % ||T1||/||T2|| : 5.7695 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 | | 0.813904 | | 2 1 | 2 4 | 47 | | -0.496339 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.034690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.197062 Printed all double excitations greater than 0.034156 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4375 % Double Excitation Contribution (+/-): 0.7148 % / 1.8477 % ||T1||/||T2|| : 6.1664 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 | | -0.304056 | | 1 2 | 2 1 | 62 | | 0.791985 | | 1 2 | 3 1 | 63 | | 0.356119 | | 1 2 | 4 1 | 64 | | -0.238014 | | 1 2 | 6 1 | 66 | | -0.240082 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.033925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.197421 Printed all double excitations greater than 0.032015 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= 0.344349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296149 8.058617 2 0.344363 9.370580 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.852733688683173 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3652 % Double Excitation Contribution (+/-): 0.7288 % / 1.9060 % ||T1||/||T2|| : 6.0789 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 | | 0.822816 | | 1 2 | 2 1 | 62 | | 0.351833 | | 1 2 | 3 1 | 63 | | -0.297433 | | 1 2 | 4 1 | 64 | | -0.249044 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.033440 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.034909 | | 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.036082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197348 Printed all double excitations greater than 0.032464 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1203 % Double Excitation Contribution (+/-): 0.9133 % / 1.9664 % ||T1||/||T2|| : 5.8074 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 | | 0.814124 | | 2 1 | 2 4 | 47 | | -0.496362 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.034403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.197099 Printed all double excitations greater than 0.033939 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.296149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296122 8.057893 Converged root to diff. 0.000027 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.900974066925428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4046 % Double Excitation Contribution (+/-): 0.7152 % / 1.8801 % ||T1||/||T2|| : 6.1262 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 | | 0.822960 | | 1 2 | 2 1 | 62 | | 0.351954 | | 1 2 | 3 1 | 63 | | -0.297423 | | 1 2 | 4 1 | 64 | | -0.249158 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.033068 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.034610 | | 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.035824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197388 Printed all double excitations greater than 0.032220 ******************************************************************************* -------------------------- 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= 0.382039 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2986351132 8.1262748050 2 0.3461464567 9.4191242252 3 0.3824555162 10.4071439937 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.898461076135646 @@ 3 2 -106.850949732713303 @@ 3 3 -106.814640673207322 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1953 % Double Excitation Contribution : 7.8047 % ||T1||/||T2|| : 3.4370 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 | | 0.813882 | | 1 3 | 2 1 | 68 | | 0.327220 | | 1 3 | 3 1 | 69 | | -0.296192 | | 1 3 | 4 1 | 70 | | -0.222787 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.071560 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.071362 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.075063 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.062362 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.061192 | | 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.063676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.192037 Printed all double excitations greater than 0.055874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1112 % Double Excitation Contribution : 7.8888 % ||T1||/||T2|| : 3.4170 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 | | 0.804765 | | 3 1 | 2 4 | 47 | | -0.472844 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.062791 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.065402 | | 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.062220 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.064655 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.066517 | | 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.063362 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.068628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.191949 Printed all double excitations greater than 0.056174 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7032 % Double Excitation Contribution : 7.2968 % ||T1||/||T2|| : 3.5644 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 | | -0.265566 | | 1 3 | 2 1 | 68 | | 0.796897 | | 1 3 | 3 1 | 69 | | 0.347636 | | 1 3 | 4 1 | 70 | | -0.214930 | | 1 3 | 6 1 | 72 | | -0.213828 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 19 2 4 | 16 103 | 9604 | 0.059316 | | 3 1 1 1 | 10 19 3 4 | 40 103 | 9628 | 0.054937 | | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.061820 | | 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.062730 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.073021 | | 3 1 1 1 | 12 19 4 4 | 57 103 | 9645 | -0.064053 | | 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.054827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.192565 Printed all double excitations greater than 0.054025 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= 0.382456 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298636 8.126294 2 0.346147 9.419148 3 0.382456 10.407169 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 -106.814639746139420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1953 % Double Excitation Contribution : 7.8047 % ||T1||/||T2|| : 3.4370 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 | | 0.813882 | | 1 3 | 2 1 | 68 | | 0.327220 | | 1 3 | 3 1 | 69 | | -0.296192 | | 1 3 | 4 1 | 70 | | -0.222787 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.071560 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.071362 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.075063 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.062362 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.061192 | | 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.063676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.192037 Printed all double excitations greater than 0.055874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1112 % Double Excitation Contribution : 7.8888 % ||T1||/||T2|| : 3.4170 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 | | 0.804765 | | 3 1 | 2 4 | 47 | | -0.472844 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.062791 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.065402 | | 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.062220 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.064655 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.066517 | | 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.063362 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.068628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.191949 Printed all double excitations greater than 0.056174 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7032 % Double Excitation Contribution : 7.2968 % ||T1||/||T2|| : 3.5644 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 | | -0.265566 | | 1 3 | 2 1 | 68 | | 0.796897 | | 1 3 | 3 1 | 69 | | 0.347636 | | 1 3 | 4 1 | 70 | | -0.214930 | | 1 3 | 6 1 | 72 | | -0.213828 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 19 2 4 | 16 103 | 9604 | 0.059316 | | 3 1 1 1 | 10 19 3 4 | 40 103 | 9628 | 0.054937 | | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.061820 | | 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.062730 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.073021 | | 3 1 1 1 | 12 19 4 4 | 57 103 | 9645 | -0.064053 | | 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.054827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.192565 Printed all double excitations greater than 0.054025 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= 0.346147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298638 8.126350 2 0.346173 9.419852 Converged root to diff. -0.000026 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.850922978109381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2745 % Double Excitation Contribution : 7.7255 % ||T1||/||T2|| : 3.4560 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 | | 0.814247 | | 1 3 | 2 1 | 68 | | 0.327347 | | 1 3 | 3 1 | 69 | | -0.296318 | | 1 3 | 4 1 | 70 | | -0.222861 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.070989 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.070906 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.074680 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.061711 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.060682 | | 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.063245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.192119 Printed all double excitations greater than 0.055589 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1997 % Double Excitation Contribution : 7.8003 % ||T1||/||T2|| : 3.4380 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 | | 0.805232 | | 3 1 | 2 4 | 47 | | -0.472976 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.062064 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.064830 | | 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.061741 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.063954 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.065958 | | 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.062891 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.068069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.192041 Printed all double excitations greater than 0.055858 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.298638 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298640 8.126415 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.898455919153832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3734 % Double Excitation Contribution : 7.6266 % ||T1||/||T2|| : 3.4802 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 | | 0.814703 | | 1 3 | 2 1 | 68 | | 0.327526 | | 1 3 | 3 1 | 69 | | -0.296433 | | 1 3 | 4 1 | 70 | | -0.222968 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.070279 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.070334 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.074198 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.060898 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.060045 | | 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.062703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.192222 Printed all double excitations greater than 0.055233 ******************************************************************************* -------------------------- 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= 0.378930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2961675327 8.0591285227 2 0.3443542796 9.3703566074 3 0.3797304318 10.3329906770 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.900928656678161 @@ 3 2 -106.852741909744850 @@ 3 3 -106.817365757534930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3353 % Double Excitation Contribution (+/-): 0.7389 % / 1.9258 % ||T1||/||T2|| : 6.0438 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 | | 0.822672 | | 1 3 | 2 1 | 68 | | 0.351780 | | 1 3 | 3 1 | 69 | | -0.297402 | | 1 3 | 4 1 | 70 | | -0.249028 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.033723 | | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.035136 | | 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.036275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197317 Printed all double excitations greater than 0.032648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0844 % Double Excitation Contribution (+/-): 0.9266 % / 1.9890 % ||T1||/||T2|| : 5.7705 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 | | 0.813910 | | 3 1 | 2 4 | 47 | | -0.496338 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.034684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.197063 Printed all double excitations greater than 0.034150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4375 % Double Excitation Contribution (+/-): 0.7148 % / 1.8477 % ||T1||/||T2|| : 6.1664 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 | | -0.304051 | | 1 3 | 2 1 | 68 | | 0.791987 | | 1 3 | 3 1 | 69 | | 0.356117 | | 1 3 | 4 1 | 70 | | -0.238016 | | 1 3 | 6 1 | 72 | | -0.240083 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.033925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.197421 Printed all double excitations greater than 0.032015 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= 0.379730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296175 8.059327 2 0.344349 9.370214 3 0.379737 10.333179 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.817358834706368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3353 % Double Excitation Contribution (+/-): 0.7389 % / 1.9258 % ||T1||/||T2|| : 6.0438 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 | | 0.822670 | | 1 3 | 2 1 | 68 | | 0.351784 | | 1 3 | 3 1 | 69 | | -0.297400 | | 1 3 | 4 1 | 70 | | -0.249029 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.033722 | | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.035135 | | 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.036275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197317 Printed all double excitations greater than 0.032648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0835 % Double Excitation Contribution (+/-): 0.9270 % / 1.9896 % ||T1||/||T2|| : 5.7695 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 | | 0.813904 | | 3 1 | 2 4 | 47 | | -0.496339 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.034690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.197062 Printed all double excitations greater than 0.034156 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4375 % Double Excitation Contribution (+/-): 0.7148 % / 1.8477 % ||T1||/||T2|| : 6.1664 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 | | -0.304056 | | 1 3 | 2 1 | 68 | | 0.791985 | | 1 3 | 3 1 | 69 | | 0.356119 | | 1 3 | 4 1 | 70 | | -0.238014 | | 1 3 | 6 1 | 72 | | -0.240082 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.033925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.197421 Printed all double excitations greater than 0.032015 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= 0.344349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296149 8.058617 2 0.344363 9.370580 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.852733688683173 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3652 % Double Excitation Contribution (+/-): 0.7288 % / 1.9060 % ||T1||/||T2|| : 6.0789 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 | | 0.822816 | | 1 3 | 2 1 | 68 | | 0.351833 | | 1 3 | 3 1 | 69 | | -0.297433 | | 1 3 | 4 1 | 70 | | -0.249044 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.033440 | | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.034909 | | 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.036082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197348 Printed all double excitations greater than 0.032464 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1203 % Double Excitation Contribution (+/-): 0.9133 % / 1.9664 % ||T1||/||T2|| : 5.8074 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 | | 0.814124 | | 3 1 | 2 4 | 47 | | -0.496362 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.034403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.197099 Printed all double excitations greater than 0.033939 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.296149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296122 8.057893 Converged root to diff. 0.000027 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.900974066925414 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4046 % Double Excitation Contribution (+/-): 0.7152 % / 1.8801 % ||T1||/||T2|| : 6.1262 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 | | 0.822960 | | 1 3 | 2 1 | 68 | | 0.351954 | | 1 3 | 3 1 | 69 | | -0.297423 | | 1 3 | 4 1 | 70 | | -0.249158 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.033068 | | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.034610 | | 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.035824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197388 Printed all double excitations greater than 0.032220 ******************************************************************************* -------------------------- 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= 0.449563 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3680076221 10.0139967961 2 0.3694727756 10.0538656519 3 0.4496628967 12.2359498465 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.829088567314727 @@ 4 2 -106.827623413777133 @@ 4 3 -106.747433292696968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5249 % Double Excitation Contribution : 7.4751 % ||T1||/||T2|| : 3.5182 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 | | 0.571614 | | 2 3 | 2 1 | 41 | | -0.333753 | | 3 2 | 1 1 | 25 | | 0.571614 | | 3 2 | 2 1 | 26 | | -0.333753 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013744 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013744 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.015054 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014915 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014915 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.015054 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | 0.010982 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.013143 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.014665 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.017090 | | 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.011005 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.028555 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.047744 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.050644 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.049156 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.021882 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.033186 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.037606 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.019894 | | 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.011908 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.017163 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.026130 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.023870 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.026230 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.017034 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.015425 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.015810 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.040482 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.020545 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.022205 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.017083 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.017639 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.016594 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.021882 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.033186 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.037606 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.017163 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.026130 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.023870 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.026230 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.017034 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.015425 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.015810 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.027204 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.043589 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.044906 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.042469 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.018791 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.026650 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.029703 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.013136 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.010982 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.013143 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.027204 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.043589 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.044906 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.042469 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.017020 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.027858 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.027321 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.029347 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011441 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.020302 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.020038 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.040482 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.020545 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.022205 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.017083 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.017639 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.016594 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.017020 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.027858 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.027321 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.029347 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.011441 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.020302 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.020038 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.014665 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.017090 | | 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011005 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.018791 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.026650 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.029703 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.028555 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.047744 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.050644 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.049156 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.019894 | | 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | -0.011908 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.013136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.192380 Printed all double excitations greater than 0.010936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7273 % Double Excitation Contribution : 7.2727 % ||T1||/||T2|| : 3.5707 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 | | 0.573962 | | 2 3 | 2 1 | 41 | | -0.331569 | | 3 2 | 1 1 | 25 | | -0.573962 | | 3 2 | 2 1 | 26 | | 0.331569 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.013811 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013811 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.015140 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.015140 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.015140 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.015140 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.010966 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.013180 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.014688 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.017148 | | 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | 0.011032 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.027190 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.046939 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.050387 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.048922 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.021882 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.033147 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.037632 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.019716 | | 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | 0.011786 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.016780 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.025568 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.023588 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.025863 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.016995 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.015474 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.015870 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.040649 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.020602 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.022282 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.017147 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.017706 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.016647 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.021882 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.033147 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.037632 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.016780 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.025568 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.023588 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.025863 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.016995 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.015474 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.015870 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.027190 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.043638 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.045044 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.042616 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.018878 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.026794 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.029891 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.013035 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.010966 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.013180 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.027190 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.043638 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.045044 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.042616 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.013479 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.025568 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.026077 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.028371 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011158 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.019874 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.019661 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.040649 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.020602 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.022282 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.017147 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.017706 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.016647 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.013479 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.025568 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.026077 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.028371 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.011158 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.019874 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.019661 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.014688 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.017148 | | 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011032 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.018878 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.026794 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.029891 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.027190 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.046939 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.050387 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.048922 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.019716 | | 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | -0.011786 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.013035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.192590 Printed all double excitations greater than 0.010787 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5663 % Double Excitation Contribution : 7.4337 % ||T1||/||T2|| : 3.5288 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 | | 0.352388 | | 2 3 | 2 1 | 41 | | 0.554801 | | 3 2 | 1 1 | 25 | | 0.352369 | | 3 2 | 2 1 | 26 | | 0.554770 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 4 3 | 55 32 | 2969 | 0.013298 | | 3 2 1 1 | 2 10 3 4 | 32 55 | 5108 | 0.013298 | | 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.014649 | | 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | -0.014400 | | 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | -0.014401 | | 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | 0.014650 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.010975 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.018297 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.028868 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.033136 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.029530 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.014508 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.019774 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.024703 | | 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.016379 | | 4 1 1 1 | 3 12 1 3 | 3 68 | 12457 | -0.011061 | | 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | -0.013805 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.036055 | | 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | 0.019912 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.021723 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.043719 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.040382 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.042681 | | 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | -0.016834 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.027197 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.027455 | | 4 1 1 1 | 6 18 1 3 | 6 74 | 12784 | -0.015600 | | 4 1 1 1 | 1 18 2 3 | 7 74 | 12785 | 0.011466 | | 4 1 1 1 | 2 18 2 3 | 8 74 | 12786 | 0.015804 | | 4 1 1 1 | 6 18 2 3 | 12 74 | 12790 | 0.011142 | | 4 1 1 1 | 3 18 4 3 | 21 74 | 12799 | -0.016061 | | 4 1 1 1 | 5 18 4 3 | 23 74 | 12801 | 0.015018 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.011152 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.028117 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.012685 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.013644 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.012931 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.011890 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.014509 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.019775 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.024704 | | 4 1 1 1 | 6 23 3 4 | 18 107 | 14578 | 0.012353 | | 4 1 1 1 | 2 23 4 4 | 20 107 | 14580 | -0.014207 | | 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | 0.016708 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | -0.021724 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | 0.043722 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.040385 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.042684 | | 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | -0.016835 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.027199 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | 0.027456 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.011151 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.017550 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.025136 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.029736 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.024525 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.012533 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.015253 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.019791 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.021760 | | 3 1 2 1 | 5 12 1 3 | 29 68 | 12483 | 0.014288 | | 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | -0.016344 | | 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | 0.016707 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.017551 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.025138 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.029738 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.024526 | | 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | 0.016379 | | 3 1 2 1 | 3 23 1 4 | 27 107 | 14587 | -0.011062 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | -0.024901 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | 0.046746 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.046614 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.048434 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | -0.020060 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.033093 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | 0.035225 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.028115 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.012684 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.013643 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.012931 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.011889 | | 2 1 3 1 | 9 11 1 3 | 48 67 | 12448 | 0.012353 | | 2 1 3 1 | 11 11 1 3 | 50 67 | 12450 | -0.014206 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.024900 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.046743 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.046611 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.048431 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.020059 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.033091 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.035223 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.010976 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.012534 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.015254 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.019793 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.018298 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.028870 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.033137 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.029532 | | 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | -0.013806 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.036057 | | 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | 0.019913 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.021761 | | 2 1 3 1 | 14 23 1 4 | 53 107 | 14613 | 0.014289 | | 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | -0.016345 | | 3 2 2 2 | 6 1 1 1 | 30 113 | 14914 | -0.016062 | | 3 2 2 2 | 8 1 1 1 | 32 113 | 14916 | 0.015019 | | 2 2 3 2 | 6 1 1 1 | 45 113 | 14929 | -0.015601 | | 2 2 3 2 | 7 1 1 1 | 46 113 | 14930 | 0.011467 | | 2 2 3 2 | 8 1 1 1 | 47 113 | 14931 | 0.015805 | | 2 2 3 2 | 12 1 1 1 | 51 113 | 14935 | 0.011143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.192423 Printed all double excitations greater than 0.010906 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= 0.449663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368008 10.014001 2 0.369473 10.053870 3 0.449663 12.235955 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 -106.747433097754254 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5249 % Double Excitation Contribution : 7.4751 % ||T1||/||T2|| : 3.5182 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 | | 0.571614 | | 2 3 | 2 1 | 41 | | -0.333753 | | 3 2 | 1 1 | 25 | | 0.571614 | | 3 2 | 2 1 | 26 | | -0.333753 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013744 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013744 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.015054 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014915 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014915 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.015054 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | 0.010982 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.013143 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.014665 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.017090 | | 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.011005 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.028555 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.047744 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.050644 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.049156 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.021882 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.033186 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.037606 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.019894 | | 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.011908 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.017163 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.026130 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.023870 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.026230 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.017034 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.015425 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.015810 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.040482 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.020545 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.022205 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.017083 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.017639 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.016594 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.021882 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.033186 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.037606 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.017163 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.026130 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.023870 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.026230 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.017034 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.015425 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.015810 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.027204 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.043589 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.044906 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.042469 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.018791 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.026650 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.029703 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.013136 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.010982 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.013143 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.027204 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.043589 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.044906 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.042469 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.017020 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.027858 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.027321 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.029347 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011441 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.020302 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.020038 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.040482 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.020545 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.022205 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.017083 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.017639 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.016594 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.017020 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.027858 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.027321 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.029347 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.011441 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.020302 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.020038 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.014665 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.017090 | | 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011005 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.018791 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.026650 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.029703 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.028555 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.047744 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.050644 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.049156 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.019894 | | 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | -0.011908 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.013136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.192380 Printed all double excitations greater than 0.010936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7273 % Double Excitation Contribution : 7.2727 % ||T1||/||T2|| : 3.5707 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 | | 0.573962 | | 2 3 | 2 1 | 41 | | -0.331569 | | 3 2 | 1 1 | 25 | | -0.573962 | | 3 2 | 2 1 | 26 | | 0.331569 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.013811 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013811 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.015140 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.015140 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.015140 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.015140 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.010966 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.013180 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.014688 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.017148 | | 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | 0.011032 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.027190 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.046939 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.050387 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.048922 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.021882 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.033147 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.037632 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.019716 | | 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | 0.011786 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.016780 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.025568 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.023588 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.025863 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.016995 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.015474 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.015870 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.040649 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.020602 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.022282 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.017147 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.017706 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.016647 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.021882 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.033147 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.037632 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.016780 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.025568 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.023588 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.025863 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.016995 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.015474 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.015870 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.027190 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.043638 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.045044 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.042616 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.018878 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.026794 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.029891 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.013035 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.010966 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.013180 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.027190 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.043638 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.045044 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.042616 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.013479 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.025568 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.026077 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.028371 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011158 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.019874 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.019661 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.040649 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.020602 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.022282 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.017147 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.017706 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.016647 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.013479 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.025568 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.026077 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.028371 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.011158 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.019874 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.019661 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.014688 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.017148 | | 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011032 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.018878 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.026794 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.029891 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.027190 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.046939 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.050387 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.048922 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.019716 | | 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | -0.011786 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.013035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.192590 Printed all double excitations greater than 0.010787 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5663 % Double Excitation Contribution : 7.4337 % ||T1||/||T2|| : 3.5288 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 | | 0.352388 | | 2 3 | 2 1 | 41 | | 0.554800 | | 3 2 | 1 1 | 25 | | 0.352369 | | 3 2 | 2 1 | 26 | | 0.554770 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 4 3 | 55 32 | 2969 | 0.013298 | | 3 2 1 1 | 2 10 3 4 | 32 55 | 5108 | 0.013298 | | 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.014649 | | 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | -0.014400 | | 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | -0.014401 | | 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | 0.014650 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.010975 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.018297 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.028868 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.033136 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.029530 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.014508 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.019774 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.024703 | | 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.016379 | | 4 1 1 1 | 3 12 1 3 | 3 68 | 12457 | -0.011061 | | 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | -0.013805 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.036055 | | 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | 0.019912 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.021723 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.043719 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.040382 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.042681 | | 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | -0.016834 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.027197 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.027455 | | 4 1 1 1 | 6 18 1 3 | 6 74 | 12784 | -0.015600 | | 4 1 1 1 | 1 18 2 3 | 7 74 | 12785 | 0.011466 | | 4 1 1 1 | 2 18 2 3 | 8 74 | 12786 | 0.015804 | | 4 1 1 1 | 6 18 2 3 | 12 74 | 12790 | 0.011142 | | 4 1 1 1 | 3 18 4 3 | 21 74 | 12799 | -0.016061 | | 4 1 1 1 | 5 18 4 3 | 23 74 | 12801 | 0.015018 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.011152 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.028117 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.012685 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.013644 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.012931 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.011890 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.014509 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.019775 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.024705 | | 4 1 1 1 | 6 23 3 4 | 18 107 | 14578 | 0.012353 | | 4 1 1 1 | 2 23 4 4 | 20 107 | 14580 | -0.014207 | | 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | 0.016708 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | -0.021724 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | 0.043722 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.040385 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.042684 | | 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | -0.016835 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.027199 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | 0.027456 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.011151 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.017550 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.025136 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.029736 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.024525 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.012533 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.015253 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.019792 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.021760 | | 3 1 2 1 | 5 12 1 3 | 29 68 | 12483 | 0.014288 | | 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | -0.016344 | | 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | 0.016707 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.017551 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.025138 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.029738 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.024526 | | 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | 0.016379 | | 3 1 2 1 | 3 23 1 4 | 27 107 | 14587 | -0.011062 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | -0.024901 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | 0.046746 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.046614 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.048434 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | -0.020060 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.033093 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | 0.035225 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.028116 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.012684 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.013643 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.012931 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.011889 | | 2 1 3 1 | 9 11 1 3 | 48 67 | 12448 | 0.012353 | | 2 1 3 1 | 11 11 1 3 | 50 67 | 12450 | -0.014206 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.024900 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.046743 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.046611 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.048431 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.020059 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.033091 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.035223 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.010976 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.012534 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.015254 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.019793 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.018298 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.028870 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.033137 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.029532 | | 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | -0.013806 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.036057 | | 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | 0.019913 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.021761 | | 2 1 3 1 | 14 23 1 4 | 53 107 | 14613 | 0.014289 | | 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | -0.016345 | | 3 2 2 2 | 6 1 1 1 | 30 113 | 14914 | -0.016062 | | 3 2 2 2 | 8 1 1 1 | 32 113 | 14916 | 0.015019 | | 2 2 3 2 | 6 1 1 1 | 45 113 | 14929 | -0.015601 | | 2 2 3 2 | 7 1 1 1 | 46 113 | 14930 | 0.011467 | | 2 2 3 2 | 8 1 1 1 | 47 113 | 14931 | 0.015805 | | 2 2 3 2 | 12 1 1 1 | 51 113 | 14935 | 0.011143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.192423 Printed all double excitations greater than 0.010906 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= 0.369473 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367985 10.013376 2 0.369440 10.052971 Converged root to diff. 0.000033 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.827656276023802 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6775 % Double Excitation Contribution : 7.3225 % ||T1||/||T2|| : 3.5576 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 | | 0.572220 | | 2 3 | 2 1 | 41 | | -0.333879 | | 3 2 | 1 1 | 25 | | 0.572220 | | 3 2 | 2 1 | 26 | | -0.333879 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013741 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013741 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.015048 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014906 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014906 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.015048 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | 0.010907 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.013070 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.014616 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.017091 | | 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.011023 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.028009 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.046934 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.049969 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.048609 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.021804 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.033066 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.037580 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.019533 | | 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.011784 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.016934 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.025754 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.023544 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.025952 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.016948 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.015405 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.015308 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.039668 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.020296 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.022052 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.017017 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.017584 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.016591 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.021804 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.033066 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.037580 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.016934 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.025754 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.023544 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.025952 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.016948 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.015405 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.015308 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.026587 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.042679 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.044155 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.041862 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.018699 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.026518 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.029675 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.013053 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.010907 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.013070 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.026587 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.042679 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.044155 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.041862 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.016817 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.027508 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.027016 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.029088 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011402 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.020226 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.020016 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.039668 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.020296 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.022052 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.017017 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.017584 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.016591 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.016817 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.027508 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.027016 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.029088 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.011402 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.020226 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.020016 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.014616 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.017091 | | 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011023 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.018699 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.026518 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.029675 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.028009 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.046934 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.049969 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.048609 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.019533 | | 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | -0.011784 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.013053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.192538 Printed all double excitations greater than 0.010824 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8832 % Double Excitation Contribution : 7.1168 % ||T1||/||T2|| : 3.6127 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 | | 0.574567 | | 2 3 | 2 1 | 41 | | -0.331703 | | 3 2 | 1 1 | 25 | | -0.574567 | | 3 2 | 2 1 | 26 | | 0.331703 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.013808 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013808 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.015134 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.015134 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.015134 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.015134 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.010890 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.013106 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.014638 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.017148 | | 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | 0.011050 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.026557 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.046083 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.049698 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.048362 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.021803 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.033023 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.037603 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.019366 | | 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | 0.011665 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.016538 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.025174 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.023257 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.025577 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.016912 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.015456 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.015371 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.039838 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.020354 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.022130 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.017081 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.017653 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.016646 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.021803 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.033023 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.037603 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.016538 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.025174 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.023257 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.025577 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.016912 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.015456 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.015371 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.026557 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.042708 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.044282 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.041997 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.018784 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.026659 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.029861 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.012954 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.010890 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.013106 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.026557 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.042708 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.044282 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.041997 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.013163 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.025174 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.025768 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.028105 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011120 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.019796 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.019640 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.039838 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.020354 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.022130 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.017081 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.017653 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.016646 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.013163 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.025174 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.025768 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.028105 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.011120 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.019796 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.019640 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.014638 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.017148 | | 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011050 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.018784 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.026659 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.029861 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.026557 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.046083 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.049698 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.048362 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.019366 | | 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | -0.011665 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.012954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.192752 Printed all double excitations greater than 0.010671 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.367985 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367987 10.013440 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.829109023012279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6807 % Double Excitation Contribution : 7.3193 % ||T1||/||T2|| : 3.5584 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 | | 0.572219 | | 2 3 | 2 1 | 41 | | -0.333894 | | 3 2 | 1 1 | 25 | | 0.572219 | | 3 2 | 2 1 | 26 | | -0.333894 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013740 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013740 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.015047 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014906 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014906 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.015047 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | 0.010905 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.013067 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.014613 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.017088 | | 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.011021 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.028003 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.046920 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.049955 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.048598 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.021801 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.033062 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.037575 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.019526 | | 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.011782 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.016928 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.025746 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.023539 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.025946 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.016947 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.015402 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.015299 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.039653 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.020291 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.022048 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.017014 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.017581 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.016588 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.021801 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.033062 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.037575 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.016928 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.025746 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.023539 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.025946 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.016947 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.015402 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.015299 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.026574 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.042663 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.044141 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.041853 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.018696 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.026515 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.029671 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.013049 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.010905 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.013067 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.026574 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.042663 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.044141 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.041853 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.016815 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.027503 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.027009 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.029082 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011401 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.020223 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.020013 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.039653 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.020291 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.022048 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.017014 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.017581 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.016588 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.016815 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.027503 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.027009 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.029082 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.011401 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.020223 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.020013 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.014613 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.017088 | | 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011021 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.018696 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.026515 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.029671 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.028003 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.046920 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.049955 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.048598 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.019526 | | 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | -0.011782 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.013049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.192542 Printed all double excitations greater than 0.010822 ******************************************************************************* -------------------------- 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= 0.447200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3648399586 9.9278002874 2 0.3690904221 10.0434612848 3 0.4476551076 12.1813151277 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.832256230818999 @@ 4 2 -106.828005767246637 @@ 4 3 -106.749441081728222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5993 % Double Excitation Contribution (+/-): 0.5880 % / 1.8127 % ||T1||/||T2|| : 6.3761 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 | | 0.572605 | | 2 3 | 2 1 | 41 | | -0.355274 | | 3 2 | 1 1 | 25 | | 0.572605 | | 3 2 | 2 1 | 26 | | -0.355274 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006872 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006872 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007428 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007539 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007539 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007428 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006556 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.006207 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007319 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.008544 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.013460 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023282 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.025036 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.024357 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.010919 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.016580 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.018830 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.009410 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.010526 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.006330 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011676 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.007985 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.011658 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008878 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.013081 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007447 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.008823 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.006824 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.008155 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | -0.007344 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | 0.007873 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.018282 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.020187 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.009500 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.010269 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.010016 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.011113 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.007043 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.008524 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007321 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.008820 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.007360 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.008319 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010919 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.016580 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.018830 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012814 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011676 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.011658 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.013081 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.008823 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008155 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.007344 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.007873 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.011998 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012814 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.020704 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.018260 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.021931 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.017062 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.020815 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008198 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009331 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.011057 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.013231 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.012399 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.014813 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.006321 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.006983 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.006556 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.011998 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020704 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.021931 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.020815 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.007141 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013489 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.013946 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.015051 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.010703 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.010714 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.018282 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.020187 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.009500 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.010269 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.010016 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.011113 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.007043 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.008524 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007321 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.008820 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.007360 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.008319 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.007141 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013489 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.013946 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.015051 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.010703 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.010714 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006207 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007319 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.008544 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009331 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.013231 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.014813 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.013460 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023282 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.025036 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.024357 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.009410 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.010526 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.006330 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.006321 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.006983 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.018260 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.007985 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008198 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.011057 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007447 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.017062 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008878 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.012399 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.006824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.197585 Printed all double excitations greater than 0.006198 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4776 % Double Excitation Contribution (+/-): 0.6230 % / 1.8994 % ||T1||/||T2|| : 6.2165 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 | | -0.587055 | | 2 3 | 2 1 | 41 | | 0.341380 | | 3 2 | 1 1 | 25 | | 0.587055 | | 3 2 | 2 1 | 26 | | -0.341380 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.007072 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.007072 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007651 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007651 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007651 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007651 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006740 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.006387 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007525 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.008767 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.014607 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.024468 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.026005 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.025247 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011257 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.017085 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.019375 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.009029 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.010136 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011465 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.008093 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.011282 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.009092 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.012755 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007643 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.008467 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.006814 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.007700 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.007565 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.008112 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.018810 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.020775 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.009764 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.010540 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.010266 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.011398 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.007246 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.008767 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.007523 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009055 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.007539 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.008518 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.011257 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.017085 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.019375 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | 0.013683 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.011465 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.011282 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.012755 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.008467 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.007700 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.007565 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.008112 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.012422 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.013683 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.021386 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.019256 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.022615 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.017971 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.021399 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008683 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009578 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.011616 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.013533 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.012950 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.015145 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.006723 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.006740 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | -0.012422 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | 0.021386 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.022615 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.021399 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.008599 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.014097 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.013973 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.014945 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.010464 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.010380 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.018810 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.020775 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.009764 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.010540 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.010266 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.011398 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.007246 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.008767 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007523 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.009055 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.007539 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.008518 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.008599 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.014097 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.013973 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.014945 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.010464 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.010380 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | 0.006387 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007525 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.008767 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.009578 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.013533 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.015145 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.014607 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | 0.024468 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.026005 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.025247 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.009029 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.010136 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006723 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.019256 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.008093 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.008683 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.011616 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.007643 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.017971 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.009092 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.012950 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.006814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.197461 Printed all double excitations greater than 0.006353 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3978 % Double Excitation Contribution (+/-): 0.7183 % / 1.8840 % ||T1||/||T2|| : 6.1179 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 | | 0.381826 | | 2 3 | 2 1 | 41 | | 0.552143 | | 3 2 | 1 1 | 25 | | 0.381836 | | 3 2 | 2 1 | 26 | | 0.552159 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 4 3 | 55 32 | (-) 2969 | -0.006599 | | 3 2 1 1 | 2 10 3 4 | 32 55 | (-) 5108 | 0.006598 | | 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.007106 | | 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | 0.007287 | | 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | -0.007287 | | 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.007106 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.009468 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.016553 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.017942 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.016424 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.007833 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.010813 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.013327 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.008135 | | 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | 0.006844 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.016045 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.017882 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.008873 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.009886 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.012775 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.018376 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.018003 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.019887 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.012844 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.019940 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.007508 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.008316 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.010904 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.013227 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.011289 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.013609 | | 4 1 1 1 | 2 18 2 3 | 8 74 | (-) 12786 | -0.007173 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.013929 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.015152 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.006460 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.006897 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.006629 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.007403 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.006925 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.007833 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.010812 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.013327 | | 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | 0.007016 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.007318 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.008316 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.024371 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.012774 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.018375 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.019887 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.019940 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.008316 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.013227 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.013608 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.008580 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.024372 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.015347 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.014760 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.016148 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.015020 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.014028 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.006785 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.007098 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.008468 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.008984 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.010708 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.009722 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.010810 | | 3 1 2 1 | 5 12 1 3 | 29 68 | (-) 12483 | -0.007110 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.006646 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.008126 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.007318 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.008317 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.008580 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.015347 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.016147 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.014028 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.008135 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.013385 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021283 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.023078 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.023241 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.009977 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.016293 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.017535 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.013929 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.015152 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.006460 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.006897 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.006629 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.007404 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.006925 | | 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | 0.007016 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.013386 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021284 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.023078 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.023241 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.009977 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.016293 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.017535 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.006785 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.008467 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.010708 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.009467 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.016553 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.017942 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.016424 | | 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | 0.006844 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.016044 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.017882 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.008873 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.009886 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.009722 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.010809 | | 2 1 3 1 | 14 23 1 4 | 53 107 | (-) 14613 | -0.007110 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.006646 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.008126 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.014760 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.018003 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.007508 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.007098 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.010904 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.015019 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.012843 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.008984 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.011288 | | 2 2 3 2 | 8 1 1 1 | 47 113 | (-) 14931 | -0.007172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.197381 Printed all double excitations greater than 0.006453 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= 0.447655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364844 9.927903 2 0.369094 10.043565 3 0.447659 12.181423 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.749437118131311 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5993 % Double Excitation Contribution (+/-): 0.5880 % / 1.8127 % ||T1||/||T2|| : 6.3761 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 | | 0.572602 | | 2 3 | 2 1 | 41 | | -0.355278 | | 3 2 | 1 1 | 25 | | 0.572602 | | 3 2 | 2 1 | 26 | | -0.355278 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006871 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006871 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007428 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007538 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007538 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007428 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006556 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.006207 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007319 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.008544 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.013460 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023282 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.025036 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.024357 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.010919 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.016580 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.018830 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.009410 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.010526 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.006330 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011677 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.007986 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.011658 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008878 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.013081 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007447 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.008823 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.006824 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.008155 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | -0.007344 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | 0.007873 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.018281 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.020187 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.009500 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.010269 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.010016 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.011113 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.007043 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.008524 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007321 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.008819 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.007360 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.008319 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010919 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.016580 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.018830 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012813 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011677 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.011658 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.013081 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.008823 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008155 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.007344 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.007873 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.011998 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012813 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.020704 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.018260 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.021931 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.017061 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.020815 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008198 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009331 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.011057 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.013231 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.012399 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.014813 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.006321 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.006983 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.006556 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.011998 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020704 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.021931 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.020815 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.007141 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013489 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.013946 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.015051 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.010703 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.010715 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.018281 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.020187 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.009500 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.010269 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.010016 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.011113 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.007043 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.008524 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007321 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.008819 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.007360 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.008319 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.007141 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013489 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.013946 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.015051 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.010703 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.010715 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006207 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007319 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.008544 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009331 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.013231 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.014813 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.013460 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023282 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.025036 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.024357 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.009410 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.010526 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.006330 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.006321 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.006983 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.018260 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.007986 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008198 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.011057 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007447 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.017061 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008878 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.012399 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.006824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.197585 Printed all double excitations greater than 0.006198 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4776 % Double Excitation Contribution (+/-): 0.6230 % / 1.8994 % ||T1||/||T2|| : 6.2165 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 | | -0.587055 | | 2 3 | 2 1 | 41 | | 0.341380 | | 3 2 | 1 1 | 25 | | 0.587055 | | 3 2 | 2 1 | 26 | | -0.341380 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.007072 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.007072 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007651 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007651 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007651 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007651 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006740 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.006387 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007525 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.008767 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.014607 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.024468 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.026005 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.025247 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011257 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.017085 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.019375 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.009029 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.010136 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011465 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.008093 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.011282 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.009092 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.012755 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007643 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.008467 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.006814 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.007700 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.007565 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.008112 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.018810 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.020775 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.009764 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.010540 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.010266 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.011398 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.007246 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.008767 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.007523 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009055 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.007539 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.008518 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.011257 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.017085 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.019375 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | 0.013683 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.011465 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.011282 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.012755 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.008467 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.007700 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.007565 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.008112 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.012422 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.013683 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.021386 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.019256 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.022615 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.017971 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.021399 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008683 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009578 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.011616 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.013533 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.012950 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.015145 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.006723 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.006740 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | -0.012422 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | 0.021386 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.022615 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.021399 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.008599 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.014097 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.013973 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.014945 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.010464 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.010380 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.018810 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.020775 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.009764 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.010540 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.010266 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.011398 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.007246 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.008767 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007523 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.009055 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.007539 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.008518 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.008599 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.014097 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.013973 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.014945 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.010464 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.010380 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | 0.006387 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007525 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.008767 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.009578 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.013533 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.015145 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.014607 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | 0.024468 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.026005 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.025247 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.009029 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.010136 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006723 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.019256 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.008093 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.008683 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.011616 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.007643 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.017971 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.009092 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.012950 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.006814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.197461 Printed all double excitations greater than 0.006353 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3978 % Double Excitation Contribution (+/-): 0.7183 % / 1.8840 % ||T1||/||T2|| : 6.1179 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 | | 0.381831 | | 2 3 | 2 1 | 41 | | 0.552140 | | 3 2 | 1 1 | 25 | | 0.381840 | | 3 2 | 2 1 | 26 | | 0.552156 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 4 3 | 55 32 | (-) 2969 | -0.006599 | | 3 2 1 1 | 2 10 3 4 | 32 55 | (-) 5108 | 0.006598 | | 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.007106 | | 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | 0.007287 | | 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | -0.007287 | | 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.007106 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.009468 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.016554 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.017942 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.016424 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.007833 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.010813 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.013328 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.008135 | | 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | 0.006844 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.016045 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.017882 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.008873 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.009886 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.012775 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.018376 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.018003 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.019887 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.012844 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.019940 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.007508 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.008316 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.010904 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.013227 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.011289 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.013609 | | 4 1 1 1 | 2 18 2 3 | 8 74 | (-) 12786 | -0.007173 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.013929 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.015152 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.006460 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.006897 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.006629 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.007404 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.006925 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.007833 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.010812 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.013327 | | 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | 0.007016 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.007318 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.008316 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.024372 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.012774 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.018375 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.019887 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.019940 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.008316 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.013227 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.013608 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.008580 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.024372 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.015348 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.014760 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.016148 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.015020 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.014028 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.006785 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.007098 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.008468 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.008984 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.010709 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.009722 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.010809 | | 3 1 2 1 | 5 12 1 3 | 29 68 | (-) 12483 | -0.007110 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.006646 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.008126 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.007318 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.008317 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.008580 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.015347 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.016147 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.014028 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.008135 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.013385 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021283 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.023078 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.023240 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.009977 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.016292 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.017535 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.013930 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.015152 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.006460 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.006898 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.006629 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.007404 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.006925 | | 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | 0.007016 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.013386 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021283 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.023078 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.023241 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.009977 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.016293 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.017535 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.006785 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.008467 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.010708 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.009468 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.016553 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.017942 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.016424 | | 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | 0.006844 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.016044 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.017881 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.008873 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.009886 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.009721 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.010809 | | 2 1 3 1 | 14 23 1 4 | 53 107 | (-) 14613 | -0.007110 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.006646 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.008126 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.014760 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.018003 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.007508 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.007098 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.010904 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.015019 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.012843 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.008984 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.011288 | | 2 2 3 2 | 8 1 1 1 | 47 113 | (-) 14931 | -0.007172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.197381 Printed all double excitations greater than 0.006453 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= 0.369094 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364775 9.926034 2 0.369053 10.042447 Converged root to diff. 0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.828043046431418 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6544 % Double Excitation Contribution (+/-): 0.5728 % / 1.7728 % ||T1||/||T2|| : 6.4523 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 | | 0.572846 | | 2 3 | 2 1 | 41 | | -0.355293 | | 3 2 | 1 1 | 25 | | 0.572846 | | 3 2 | 2 1 | 26 | | -0.355293 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006866 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006866 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007419 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007531 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007531 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007419 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006519 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.006178 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007292 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.008541 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.013145 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.022853 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.024689 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.024072 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.010876 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.016511 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.018806 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.009222 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.010346 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.006268 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011452 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.007840 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.011486 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008753 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.012931 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007401 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.008779 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.006810 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.008144 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | -0.007084 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | 0.007630 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.017867 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.019789 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.009370 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.010148 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.009935 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.011036 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.007007 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.008487 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007293 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.008789 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.007355 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.008315 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010876 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.016511 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.018806 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012482 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011452 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.011486 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.012931 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.008779 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008144 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.007084 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.007630 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.011642 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012482 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.020231 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.017890 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.021556 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.016762 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.020505 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008142 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009282 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.010984 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.013159 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.012377 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.014791 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.006277 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.006941 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.006519 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.011642 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020231 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.021556 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.020505 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.006972 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013273 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.013777 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.014905 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.010661 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.010700 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.017867 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.019789 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.009370 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.010148 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.009935 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.011036 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.007007 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.008487 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007293 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.008789 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.007355 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.008315 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.006972 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013273 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.013777 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.014905 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.010661 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.010700 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006178 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007292 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.008541 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009282 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.013159 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.014791 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.013145 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.022853 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.024689 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.024072 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.009222 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.010346 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.006268 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.006277 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.006941 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.017890 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.007840 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008142 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.010984 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007401 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.016762 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008753 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.012377 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.006810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.197640 Printed all double excitations greater than 0.006126 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5351 % Double Excitation Contribution (+/-): 0.6066 % / 1.8584 % ||T1||/||T2|| : 6.2904 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 | | -0.587345 | | 2 3 | 2 1 | 41 | | 0.341333 | | 3 2 | 1 1 | 25 | | 0.587345 | | 3 2 | 2 1 | 26 | | -0.341333 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.007066 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.007066 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007642 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007642 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007642 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007642 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006701 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.006356 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007497 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.008763 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.014326 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.024043 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.025649 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.024953 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011212 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.017014 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.019349 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.008842 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.009956 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011257 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.007944 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.011118 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008966 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.012612 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007593 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.008422 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.006796 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.007688 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.007297 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.007860 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.018383 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.020363 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.009627 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.010415 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.010183 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.011317 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.007208 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.008728 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.007493 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009024 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.007533 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.008514 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.011212 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.017014 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.019349 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | 0.013332 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.011257 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.011118 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.012612 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.008422 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.007688 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.007297 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.007860 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.012062 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.013332 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.020904 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.018871 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.022232 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.017655 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.021081 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008624 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009528 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.011536 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.013458 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.012923 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.015122 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.006679 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.006701 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | -0.012062 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | 0.020904 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.022232 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.021081 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.008485 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.013908 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.013809 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.014802 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.010419 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.010362 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.018383 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.020363 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.009627 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.010415 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.010183 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.011317 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.007208 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.008728 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007493 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.009024 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.007533 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.008514 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.008485 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013908 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.013809 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.014802 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.010419 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.010362 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | 0.006356 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007497 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.008763 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.009528 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.013458 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.015122 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.014326 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | 0.024043 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.025649 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.024953 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.008842 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.009956 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006679 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.018871 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.007944 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.008624 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.011536 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.007593 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.017655 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.008966 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.012923 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.006796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.197520 Printed all double excitations greater than 0.006280 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.364775 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364785 9.926297 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.832311474638317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6575 % Double Excitation Contribution (+/-): 0.5720 % / 1.7705 % ||T1||/||T2|| : 6.4567 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 | | 0.572843 | | 2 3 | 2 1 | 41 | | -0.355312 | | 3 2 | 1 1 | 25 | | 0.572843 | | 3 2 | 2 1 | 26 | | -0.355312 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006865 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006865 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007419 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007530 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007530 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007419 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006514 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.006174 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007288 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.008537 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.013126 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.022831 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.024669 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.024057 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.010872 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.016508 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.018802 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.009215 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.010338 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.006264 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011441 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.007833 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.011479 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008745 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.012922 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007398 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.008777 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.006807 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.008141 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | -0.007075 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | 0.007619 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.017848 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.019767 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.009360 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.010137 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.009929 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.011029 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.007004 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.008485 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007289 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.008786 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.007352 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.008311 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010872 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.016508 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.018802 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012467 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011441 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.011479 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.012922 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.008777 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008141 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.007075 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.007619 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.011627 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012467 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.020208 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.017871 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.021534 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.016749 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.020491 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008138 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009278 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.010981 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.013156 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.012372 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.014787 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.006273 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.006937 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.006514 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.011627 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020208 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.021534 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.020491 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.006964 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013263 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.013770 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.014898 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.010659 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.010698 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.017848 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.019767 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.009360 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.010137 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.009929 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.011029 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.007004 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.008485 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007289 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.008786 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.007352 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.008311 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.006964 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013263 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.013770 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.014898 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.010659 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.010698 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006174 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007288 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.008537 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009278 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.013156 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.014787 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.013126 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.022831 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.024669 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.024057 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.009215 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.010338 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.006264 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.006273 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.006937 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.017871 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.007833 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008138 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.010981 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007398 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.016749 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008745 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.012372 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.006807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.197644 Printed all double excitations greater than 0.006122 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.8786287891 Total MP2 energy: -107.1875813569 Total CC2 energy: -107.1910469318 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2395952 | 6.51972 | 52585.064 | 92.72 | | ^1A1 | 2 | 0.3214968 | 8.74837 | 70560.394 | 92.71 | | ^1A1 | 3 | 0.3409432 | 9.27754 | 74828.386 | 93.36 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2387906 | 6.49782 | 52408.480 | 97.11 | | ^3A1 | 2 | 0.3188837 | 8.67727 | 69986.885 | 97.13 | | ^3A1 | 3 | 0.3343958 | 9.09937 | 73391.386 | 97.76 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2713266 | 7.38317 | 59549.307 | 93.02 | | ^1B1 | 2 | 0.3108755 | 8.45935 | 68229.285 | 92.70 | | ^1B1 | 3 | 0.3529518 | 9.60431 | 77463.974 | 93.15 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2701808 | 7.35199 | 59297.827 | 97.55 | | ^3B1 | 2 | 0.3097461 | 8.42862 | 67981.413 | 97.15 | | ^3B1 | 3 | 0.3508157 | 9.54618 | 76995.151 | 97.48 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2713266 | 7.38317 | 59549.307 | 93.02 | | ^1B2 | 2 | 0.3108755 | 8.45935 | 68229.285 | 92.70 | | ^1B2 | 3 | 0.3529518 | 9.60431 | 77463.974 | 93.15 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2701808 | 7.35199 | 59297.827 | 97.55 | | ^3B2 | 2 | 0.3097461 | 8.42862 | 67981.413 | 97.15 | | ^3B2 | 3 | 0.3508157 | 9.54618 | 76995.151 | 97.48 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3409431 | 9.27753 | 74828.353 | 93.07 | | ^1A2 | 2 | 0.3421833 | 9.31128 | 75100.556 | 93.28 | | ^1A2 | 3 | 0.4196165 | 11.41835 | 92095.170 | 92.99 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3388654 | 9.22100 | 74372.358 | 97.62 | | ^3A2 | 2 | 0.3418673 | 9.30268 | 75031.200 | 97.50 | | ^3A2 | 3 | 0.4177049 | 11.36633 | 91675.626 | 97.46 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9514517466 2 ^1A1 -106.8695501190 3 ^1A1 -106.8501037147 1 ^3A1 -106.9522563247 2 ^3A1 -106.8721632172 3 ^3A1 -106.8566511677 1 ^1B1 -106.9197203233 2 ^1B1 -106.8801714313 3 ^1B1 -106.8380950946 1 ^3B1 -106.9208661490 2 ^3B1 -106.8813008213 3 ^3B1 -106.8402312067 1 ^1B2 -106.9197203233 2 ^1B2 -106.8801714313 3 ^1B2 -106.8380950946 1 ^3B2 -106.9208661490 2 ^3B2 -106.8813008213 3 ^3B2 -106.8402312067 1 ^1A2 -106.8501038638 2 ^1A2 -106.8488636192 3 ^1A2 -106.7714304562 1 ^3A2 -106.8521815303 2 ^3A2 -106.8491796251 3 ^3A2 -106.7733420395 Total SCF energy: -106.8786287891 Total RSTAR energy: -107.1910469318 Total CCSD energy: -107.1888434963 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2774379 | 7.54947 | 60890.575 | 95.48 | | ^1A1 | 2 | 0.3609492 | 9.82193 | 79219.195 | 95.59 | | ^1A1 | 3 | 0.3675836 | 10.00246 | 80675.280 | 95.58 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2753251 | 7.49198 | 60426.870 | 98.38 | | ^3A1 | 2 | 0.3549137 | 9.65769 | 77894.542 | 98.59 | | ^3A1 | 3 | 0.3583715 | 9.75179 | 78653.462 | 98.56 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2993469 | 8.14564 | 65699.043 | 95.37 | | ^1B1 | 2 | 0.3478713 | 9.46606 | 76348.921 | 95.56 | | ^1B1 | 3 | 0.3820388 | 10.39580 | 83847.824 | 95.58 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2958166 | 8.04958 | 64924.236 | 98.51 | | ^3B1 | 2 | 0.3456030 | 9.40434 | 75851.083 | 98.46 | | ^3B1 | 3 | 0.3789298 | 10.31120 | 83165.472 | 98.54 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2993469 | 8.14564 | 65699.043 | 95.37 | | ^1B2 | 2 | 0.3478713 | 9.46606 | 76348.921 | 95.56 | | ^1B2 | 3 | 0.3820388 | 10.39580 | 83847.824 | 95.58 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2958166 | 8.04958 | 64924.236 | 98.51 | | ^3B2 | 2 | 0.3456030 | 9.40434 | 75851.083 | 98.46 | | ^3B2 | 3 | 0.3789298 | 10.31120 | 83165.472 | 98.54 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3675832 | 10.00245 | 80675.184 | 95.42 | | ^1A2 | 2 | 0.3689756 | 10.04034 | 80980.782 | 95.64 | | ^1A2 | 3 | 0.4495631 | 12.23323 | 98667.688 | 95.50 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3636785 | 9.89620 | 79818.202 | 98.62 | | ^3A2 | 2 | 0.3684312 | 10.02552 | 80861.305 | 98.54 | | ^3A2 | 3 | 0.4472003 | 12.16894 | 98149.129 | 98.54 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9114056195 2 ^1A1 -106.8278942801 3 ^1A1 -106.8212598703 1 ^3A1 -106.9135184158 2 ^3A1 -106.8339298460 3 ^3A1 -106.8304719510 1 ^1B1 -106.8894966300 2 ^1B1 -106.8409722129 3 ^1B1 -106.8068046953 1 ^3B1 -106.8930269101 2 ^3B1 -106.8432405281 3 ^3B1 -106.8099137200 1 ^1B2 -106.8894966300 2 ^1B2 -106.8409722129 3 ^1B2 -106.8068046953 1 ^3B2 -106.8930269101 2 ^3B2 -106.8432405281 3 ^3B2 -106.8099137200 1 ^1A2 -106.8212603080 2 ^1A2 -106.8198678991 3 ^1A2 -106.7392804255 1 ^3A2 -106.8251650075 2 ^3A2 -106.8204122779 3 ^3A2 -106.7416431573 Total SCF energy: -106.8786287891 Total RSTAR energy: -107.1888434963 Total CC3 energy: -107.1970961894 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2744561 | 7.46833 | 60236.148 | 91.92 | | ^1A1 | 2 | 0.3591228 | 9.77223 | 78818.334 | 92.14 | | ^1A1 | 3 | 0.3679868 | 10.01343 | 80763.777 | 92.99 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2728381 | 7.42430 | 59881.037 | 96.85 | | ^3A1 | 2 | 0.3549302 | 9.65814 | 77898.184 | 97.14 | | ^3A1 | 3 | 0.3592882 | 9.77673 | 78854.647 | 97.69 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2986403 | 8.12642 | 65543.963 | 92.37 | | ^1B1 | 2 | 0.3461732 | 9.41985 | 75976.237 | 92.20 | | ^1B1 | 3 | 0.3824564 | 10.40717 | 83939.486 | 92.70 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2961221 | 8.05789 | 64991.293 | 97.40 | | ^3B1 | 2 | 0.3443625 | 9.37058 | 75578.832 | 97.12 | | ^3B1 | 3 | 0.3797374 | 10.33318 | 83342.715 | 97.44 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2986403 | 8.12642 | 65543.963 | 92.37 | | ^1B2 | 2 | 0.3461732 | 9.41985 | 75976.237 | 92.20 | | ^1B2 | 3 | 0.3824564 | 10.40717 | 83939.486 | 92.70 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2961221 | 8.05789 | 64991.293 | 97.40 | | ^3B2 | 2 | 0.3443625 | 9.37058 | 75578.832 | 97.12 | | ^3B2 | 3 | 0.3797374 | 10.33318 | 83342.715 | 97.44 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3679872 | 10.01344 | 80763.847 | 92.68 | | ^1A2 | 2 | 0.3694399 | 10.05297 | 81082.688 | 92.88 | | ^1A2 | 3 | 0.4496631 | 12.23596 | 98689.640 | 92.57 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3647847 | 9.92630 | 80060.990 | 97.66 | | ^3A2 | 2 | 0.3690531 | 10.04245 | 80997.802 | 97.54 | | ^3A2 | 3 | 0.4476591 | 12.18142 | 98249.809 | 97.40 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9226401033 2 ^1A1 -106.8379734342 3 ^1A1 -106.8291093410 1 ^3A1 -106.9242581073 2 ^3A1 -106.8421659421 3 ^3A1 -106.8378079772 1 ^1B1 -106.8984559192 2 ^1B1 -106.8509229781 3 ^1B1 -106.8146397461 1 ^3B1 -106.9009740669 2 ^3B1 -106.8527336887 3 ^3B1 -106.8173588347 1 ^1B2 -106.8984559192 2 ^1B2 -106.8509229781 3 ^1B2 -106.8146397461 1 ^3B2 -106.9009740669 2 ^3B2 -106.8527336887 3 ^3B2 -106.8173588347 1 ^1A2 -106.8291090230 2 ^1A2 -106.8276562760 3 ^1A2 -106.7474330978 1 ^3A2 -106.8323114746 2 ^3A2 -106.8280430464 3 ^3A2 -106.7494371181 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 14643.059 1473.389 Date and time (Linux) : Wed Oct 9 17:12:38 2019 Host name : nazare065.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 hours 4 minutes 5 seconds Total wall time used in DALTON: 24 minutes 34 seconds Date and time (Linux) : Wed Oct 9 17:12:38 2019 Host name : nazare065.cluster