************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 17:12:46 2019 Host name : nazare078.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.300 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.62030285 Isotope 1 3 : 0.00000000 0.00000000 -1.67969715 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f] F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 12.0000 95 70 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.6796971471 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6203028529 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 F z 6 Symmetry B1 ( 2) 3 Li x 1 4 F x 4 Symmetry B2 ( 3) 5 Li y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- Li F ------ ------ Li : 0.000000 F : 1.217108 0.000000 Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.217108 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 7.590161 0.000000 1.000000 0.000000 IC 7.590161 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 66583.44 MHz ( 2.220984 cm-1) @ Nuclear repulsion energy : 11.739130434783 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 32 16 16 6 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li pz 7 6 Li pz 10 7 Li pz 13 8 Li dxx 14 9 Li dyy 17 10 Li dzz 19 11 Li dxx 20 12 Li dyy 23 13 Li dzz 25 14 Li fxxz 28 15 Li fyyz 33 16 Li fzzz 35 17 F s 36 18 F s 37 19 F s 38 20 F s 39 21 F pz 42 22 F pz 45 23 F pz 48 24 F dxx 49 25 F dyy 52 26 F dzz 54 27 F dxx 55 28 F dyy 58 29 F dzz 60 30 F fxxz 63 31 F fyyz 68 32 F fzzz 70 Symmetry B1 ( 2) 33 Li px 5 34 Li px 8 35 Li px 11 36 Li dxz 16 37 Li dxz 22 38 Li fxxx 26 39 Li fxyy 29 40 Li fxzz 31 41 F px 40 42 F px 43 43 F px 46 44 F dxz 51 45 F dxz 57 46 F fxxx 61 47 F fxyy 64 48 F fxzz 66 Symmetry B2 ( 3) 49 Li py 6 50 Li py 9 51 Li py 12 52 Li dyz 18 53 Li dyz 24 54 Li fxxy 27 55 Li fyyy 32 56 Li fyzz 34 57 F py 41 58 F py 44 59 F py 47 60 F dyz 53 61 F dyz 59 62 F fxxy 62 63 F fyyy 67 64 F fyzz 69 Symmetry A2 ( 4) 65 Li dxy 15 66 Li dxy 21 67 Li fxyz 30 68 F dxy 50 69 F dxy 56 70 F fxyz 65 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.54363424 1.38178031 4.60912299 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 0.97 seconds Total CPU time used in HERMIT: 1.01 seconds Total wall time used in HERMIT: 0.25 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.383288 -2.576268 -1.558616 -0.685604 -0.180306 -0.105117 Huckel EWMO eigenvalues for symmetry : 2 -0.739660 -0.120340 Huckel EWMO eigenvalues for symmetry : 3 -0.739660 -0.120340 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:12:47 2019 Host name : nazare078.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.34 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -106.783669840 1.81D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.969973 @ MULPOP Li 0.82; F -0.82; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.890087331 7.74D-01 -1.06D-01 4 1 1 0 Virial theorem: -V/T = 2.005800 @ MULPOP Li 0.35; F -0.35; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.910841463 1.30D-01 -2.08D-02 4 1 1 0 Virial theorem: -V/T = 1.993030 @ MULPOP Li 0.38; F -0.38; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -106.912669880 2.79D-02 -1.83D-03 4 1 1 0 Virial theorem: -V/T = 1.994354 @ MULPOP Li 0.36; F -0.36; ----------------------------------------------------------------------------- @ 5 -106.912841832 6.79D-03 -1.72D-04 4 1 1 0 Virial theorem: -V/T = 1.994299 @ MULPOP Li 0.36; F -0.36; ----------------------------------------------------------------------------- @ 6 -106.912853518 1.38D-03 -1.17D-05 4 1 1 0 Virial theorem: -V/T = 1.994320 @ MULPOP Li 0.36; F -0.36; ----------------------------------------------------------------------------- @ 7 -106.912853936 2.10D-04 -4.18D-07 4 1 1 0 Virial theorem: -V/T = 1.994325 @ MULPOP Li 0.36; F -0.36; ----------------------------------------------------------------------------- @ 8 -106.912853941 2.57D-05 -5.77D-09 4 1 1 0 Virial theorem: -V/T = 1.994324 @ MULPOP Li 0.36; F -0.36; ----------------------------------------------------------------------------- @ 9 -106.912853942 4.55D-06 -9.01D-11 4 1 1 0 Virial theorem: -V/T = 1.994324 @ MULPOP Li 0.36; F -0.36; ----------------------------------------------------------------------------- @ 10 -106.912853942 6.48D-07 -2.20D-12 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.912853941516 6.48D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 12 Orbital occupations : 4 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.12788363 -2.40042482 -1.41354378 -0.53271385 0.00647868 0.06090641 0.11338427 0.19214914 0.23647883 0.30617592 0.38968115 0.57337843 0.74365048 0.75237096 0.77189114 0.99013400 1.16073159 1.31407888 1.59202538 2.20016201 2.56704661 3.34452979 3.95182011 4.70258319 2 B1 -0.52145054 0.04118914 0.14684114 0.27704388 0.41285351 0.73412529 0.77191562 0.93769799 0.99941113 1.33702584 2.80687713 4.39764084 7.50748861 7.51627852 9.19497501 9.48327560 3 B2 -0.52145054 0.04118914 0.14684114 0.27704388 0.41285351 0.73412529 0.77191562 0.93769799 0.99941113 1.33702584 2.80687713 4.39764084 7.50748861 7.51627852 9.19497501 9.48327560 4 A2 0.23647883 0.74365048 0.77189114 2.56704661 7.50442131 9.11814162 E(LUMO) : 0.00647868 au (symmetry 1) - E(HOMO) : -0.52145054 au (symmetry 3) ------------------------------------------ gap : 0.52792922 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.583 0.077 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.912853941516 @ Nuclear repulsion: 11.739130434783 @ Electronic energy: -118.651984376298 @ Final gradient norm: 0.000000648249 Date and time (Linux) : Wed Oct 9 17:12:47 2019 Host name : nazare078.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.0000 0.9778 0.1227 -0.0461 0.0298 0.0054 -0.0494 2 Li :s 0.0006 -0.0008 -0.3840 0.7349 -0.2348 -0.1886 -0.8507 3 Li :s 0.0030 -0.0263 0.0461 -0.1303 0.4841 0.2026 -0.9749 4 Li :s -0.0001 -0.0017 0.1854 -0.3615 -1.1896 -0.7216 2.7899 5 Li :pz 0.0048 -0.1165 -0.4962 1.2623 0.1722 -0.3868 0.7948 6 Li :pz -0.0027 0.0620 0.2576 -0.7122 -0.0151 1.0004 0.3905 7 Li :pz -0.0018 0.0446 0.1902 -0.4810 0.4061 -1.1348 -0.7697 8 Li :dxx -0.0003 0.0034 0.0211 -0.0390 -0.0220 0.0125 0.0363 9 Li :dyy -0.0003 0.0034 0.0211 -0.0390 -0.0220 0.0125 0.0363 10 Li :dzz 0.0001 -0.0032 -0.0192 0.0582 -0.0277 -0.0416 0.1006 11 Li :dxx -0.0004 0.0028 0.0195 -0.0296 0.0796 0.0234 -0.2919 12 Li :dyy -0.0004 0.0028 0.0195 -0.0296 0.0796 0.0234 -0.2919 13 Li :dzz -0.0003 0.0042 0.0215 -0.0709 0.0519 0.1535 -0.4639 14 Li :fxxz 0.0001 0.0020 0.0075 -0.0176 0.0029 -0.0278 -0.0201 15 Li :fyyz 0.0001 0.0020 0.0075 -0.0176 0.0029 -0.0278 -0.0201 16 Li :fzzz 0.0001 0.0009 -0.0016 0.0009 0.0015 -0.0282 -0.0209 17 F :s 0.9946 -0.0021 0.0080 0.0034 -0.0001 -0.0054 0.0070 18 F :s -0.0182 0.0929 -0.9408 -0.0376 0.0264 0.0359 0.0185 19 F :s 0.0070 -0.0041 -0.0143 0.0304 -0.0036 0.0058 0.0022 20 F :s -0.0027 0.0211 0.1365 -0.3945 0.0539 0.1023 -0.1702 21 F :pz -0.0005 -0.0531 0.0322 -0.9477 0.0021 0.0241 -0.0120 22 F :pz -0.0000 -0.0008 0.0279 -0.0217 0.0032 0.0259 -0.0101 23 F :pz 0.0009 0.0023 -0.0266 0.0385 -0.0099 -0.0599 0.1144 27 F :dxx 0.0029 -0.0035 -0.0117 0.0212 -0.0039 0.0016 0.0043 28 F :dyy 0.0029 -0.0035 -0.0117 0.0212 -0.0039 0.0016 0.0043 29 F :dzz 0.0029 0.0019 -0.0184 0.0336 -0.0017 0.0039 0.0009 Orbital 8 9 10 11 12 13 14 1 Li :s 0.0858 0.0000 0.0557 -0.1195 -0.1764 -0.0000 0.0137 2 Li :s 0.7826 0.0000 0.0401 0.4096 -0.4368 -0.0000 0.1277 3 Li :s 0.4828 -0.0000 0.2044 0.1227 0.6995 0.0000 -0.5223 4 Li :s -1.5090 -0.0000 0.4143 1.7119 1.1062 0.0000 -0.2664 5 Li :pz -0.8836 -0.0000 1.6899 -0.6615 2.2367 0.0000 0.1974 6 Li :pz 1.9458 0.0000 -2.5783 1.1702 -2.6169 -0.0000 0.4892 7 Li :pz -0.4040 0.0000 -0.0305 -0.0282 -0.4157 -0.0000 -0.2494 8 Li :dxx -0.0901 0.1264 -0.1571 0.0985 0.3746 0.5898 0.1618 9 Li :dyy -0.0901 -0.1264 -0.1571 0.0985 0.3746 -0.5898 0.1618 10 Li :dzz -0.0353 -0.0000 0.1540 0.3926 -0.0546 0.0000 -0.2027 11 Li :dxx 0.4053 -0.5848 0.1323 -0.6506 -0.5577 -0.3775 -0.0175 12 Li :dyy 0.4053 0.5848 0.1323 -0.6506 -0.5577 0.3775 -0.0175 13 Li :dzz -0.2171 -0.0000 -0.8456 -0.8943 -0.0662 -0.0000 0.4182 14 Li :fxxz -0.0848 0.0214 0.0553 -0.1158 0.2310 -0.2955 -0.4884 15 Li :fyyz -0.0848 -0.0214 0.0553 -0.1158 0.2310 0.2955 -0.4884 16 Li :fzzz -0.0928 -0.0000 0.0866 -0.0984 0.2833 0.0000 0.2033 17 F :s -0.0081 -0.0000 0.0319 0.0174 0.0149 0.0000 -0.0000 18 F :s -0.1240 -0.0000 0.2704 0.1193 -0.1536 0.0000 0.0597 19 F :s -0.0499 -0.0000 -0.1053 0.0050 0.1094 0.0000 -0.0864 20 F :s 0.3594 0.0000 0.3559 -0.4105 -1.3024 -0.0000 0.0422 21 F :pz 0.0220 0.0000 0.2023 0.0164 0.2164 -0.0000 -0.1322 22 F :pz 0.0785 -0.0000 -0.1322 -0.0356 -0.1431 0.0000 0.0738 23 F :pz -0.0029 -0.0000 0.3909 0.3137 0.0754 0.0000 -0.3999 24 F :dxx -0.0039 -0.0000 -0.0132 -0.0017 0.0092 -0.0014 -0.0081 25 F :dyy -0.0039 0.0000 -0.0132 -0.0017 0.0092 0.0014 -0.0081 26 F :dzz -0.0036 0.0000 -0.0112 -0.0000 0.0054 -0.0000 -0.0065 27 F :dxx -0.0343 -0.0065 -0.0719 0.0110 0.0895 0.0080 -0.0763 28 F :dyy -0.0343 0.0065 -0.0719 0.0110 0.0895 -0.0080 -0.0763 29 F :dzz -0.0482 -0.0000 -0.0832 -0.0020 0.0931 0.0000 -0.0510 32 F :fzzz -0.0049 -0.0000 0.0093 0.0020 0.0105 -0.0000 -0.0038 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.4499 -0.2097 -0.0417 0.4935 -3.5765 0.1307 0.0000 2 Li :px 0.1791 0.5526 1.8375 -1.2580 3.7491 -0.0807 0.0000 3 Li :px 0.1807 -1.1614 -1.0236 0.2022 0.7349 -0.0480 0.0000 4 Li :dxz -0.0323 -0.0178 0.0373 0.2740 0.2506 -0.6752 0.0000 5 Li :dxz -0.0210 0.1097 -0.3951 -1.1446 -0.3677 0.6032 -0.0000 6 Li :fxxx 0.0066 -0.0196 -0.0646 0.0393 -0.2087 -0.1228 -0.2041 7 Li :fxyy 0.0066 -0.0196 -0.0646 0.0393 -0.2087 -0.1228 0.6124 8 Li :fxzz -0.0025 -0.0185 -0.0683 0.0885 -0.1792 0.6231 0.0000 9 F :px -0.8943 0.0636 -0.1258 0.2510 0.2439 0.0314 0.0000 10 F :px -0.0204 0.0086 -0.0239 -0.1539 -0.0957 -0.0252 -0.0000 11 F :px -0.0298 0.0071 -0.0037 0.1369 0.1590 -0.3856 -0.0000 13 F :dxz 0.0195 -0.0014 0.0049 0.0062 0.0274 0.0276 -0.0000 14 F :fxxx 0.0013 -0.0006 0.0018 0.0116 0.0072 0.0026 -0.0001 15 F :fxyy 0.0013 -0.0006 0.0018 0.0116 0.0072 0.0026 0.0002 16 F :fxzz -0.0008 -0.0006 0.0011 0.0123 0.0062 0.0029 0.0000 Orbital 8 9 10 11 1 Li :px 2.0124 6.5158 -3.5489 -4.7237 2 Li :px 0.2387 -2.6759 2.0243 2.4608 3 Li :px -1.1360 -2.7147 1.3269 1.8169 4 Li :dxz -1.4585 1.4806 -1.2863 -1.1935 5 Li :dxz 0.3412 -0.2984 -0.3737 0.1637 6 Li :fxxx -0.2458 -0.3693 0.0024 0.1107 7 Li :fxyy -0.2458 -0.3693 0.0024 0.1107 8 Li :fxzz -0.9321 0.4140 -0.7515 -0.3290 9 F :px 0.2223 -0.3156 -0.1432 -0.3067 10 F :px 0.0196 -0.0708 -1.6517 0.1140 11 F :px 1.1754 -1.2630 3.5431 1.7188 12 F :dxz 0.0070 -0.0193 0.0114 0.0026 13 F :dxz -0.0592 0.0175 0.0594 -1.1445 14 F :fxxx -0.0032 0.0063 0.1085 -0.0171 15 F :fxyy -0.0032 0.0063 0.1085 -0.0171 16 F :fxzz -0.0020 0.0060 0.1083 -0.0114 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.4499 -0.2097 -0.0417 0.4935 -3.5765 0.1307 0.0000 2 Li :py 0.1791 0.5526 1.8375 -1.2580 3.7491 -0.0807 -0.0000 3 Li :py 0.1807 -1.1614 -1.0236 0.2022 0.7349 -0.0480 -0.0000 4 Li :dyz -0.0323 -0.0178 0.0373 0.2740 0.2506 -0.6752 0.0000 5 Li :dyz -0.0210 0.1097 -0.3951 -1.1446 -0.3677 0.6032 -0.0000 6 Li :fxxy 0.0066 -0.0196 -0.0646 0.0393 -0.2087 -0.1228 0.6124 7 Li :fyyy 0.0066 -0.0196 -0.0646 0.0393 -0.2087 -0.1228 -0.2041 8 Li :fyzz -0.0025 -0.0185 -0.0683 0.0885 -0.1792 0.6231 0.0000 9 F :py -0.8943 0.0636 -0.1258 0.2510 0.2439 0.0314 -0.0000 10 F :py -0.0204 0.0086 -0.0239 -0.1539 -0.0957 -0.0252 0.0000 11 F :py -0.0298 0.0071 -0.0037 0.1369 0.1590 -0.3856 -0.0000 13 F :dyz 0.0195 -0.0014 0.0049 0.0062 0.0274 0.0276 -0.0000 14 F :fxxy 0.0013 -0.0006 0.0018 0.0116 0.0072 0.0026 0.0002 15 F :fyyy 0.0013 -0.0006 0.0018 0.0116 0.0072 0.0026 -0.0001 16 F :fyzz -0.0008 -0.0006 0.0011 0.0123 0.0062 0.0029 0.0000 Orbital 8 9 10 11 1 Li :py 2.0124 6.5158 -3.5489 -4.7237 2 Li :py 0.2387 -2.6759 2.0243 2.4608 3 Li :py -1.1360 -2.7147 1.3269 1.8169 4 Li :dyz -1.4585 1.4806 -1.2863 -1.1935 5 Li :dyz 0.3412 -0.2984 -0.3737 0.1637 6 Li :fxxy -0.2458 -0.3693 0.0024 0.1107 7 Li :fyyy -0.2458 -0.3693 0.0024 0.1107 8 Li :fyzz -0.9321 0.4140 -0.7515 -0.3290 9 F :py 0.2223 -0.3156 -0.1432 -0.3067 10 F :py 0.0196 -0.0708 -1.6517 0.1140 11 F :py 1.1754 -1.2630 3.5431 1.7188 12 F :dyz 0.0070 -0.0193 0.0114 0.0026 13 F :dyz -0.0592 0.0175 0.0594 -1.1445 14 F :fxxy -0.0032 0.0063 0.1085 -0.0171 15 F :fyyy -0.0032 0.0063 0.1085 -0.0171 16 F :fyzz -0.0020 0.0060 0.1083 -0.0114 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :dxy -0.2528 -1.1797 0.8461 -0.2752 0.0610 0.1004 2 Li :dxy 1.1696 0.7551 -0.4920 0.0931 -0.0372 -0.0319 3 Li :fxyz -0.0429 0.5911 0.8085 -0.2972 0.0236 0.1115 4 F :dxy 0.0000 0.0028 0.0147 -0.0084 -0.0287 1.1699 5 F :dxy 0.0130 -0.0160 -0.0013 1.0669 0.0029 -0.6348 6 F :fxyz -0.0010 0.0014 0.0007 -0.0029 1.0008 0.0308 Total CPU time used in SIRIUS : 0.66 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 17:12:47 2019 Host name : nazare078.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1279 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4004 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 86 Number of t2 amplitudes : 8804 Total number of amplitudes in ccsd : 8890 Iter. 1: Coupled cluster MP2 energy : -107.1865641254187693 Iter. 1: Coupled cluster CC2 energy : -107.1864286354727085 Iter. 2: Coupled cluster CC2 energy : -107.1891879290891865 Iter. 3: Coupled cluster CC2 energy : -107.1900445072228649 Iter. 4: Coupled cluster CC2 energy : -107.1899168674469820 Iter. 5: Coupled cluster CC2 energy : -107.1899057950183760 Iter. 6: Coupled cluster CC2 energy : -107.1899228111883957 Iter. 7: Coupled cluster CC2 energy : -107.1899239186205079 Iter. 8: Coupled cluster CC2 energy : -107.1899231620969459 Iter. 9: Coupled cluster CC2 energy : -107.1899231904405667 Iter. 10: Coupled cluster CC2 energy : -107.1899231920021975 CC2 energy converged to within 0.10D-07 is -107.189923192002 Final 2-norm of the CC vector function: 5.87502129D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9128539415 Total MP2 energy: -107.1865641254 Total CC2 energy: -107.1899231920 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8890 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2426446675 6.6026972732 2 0.3240034446 8.8165822160 3 0.3303213322 8.9885006843 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.947278524527349 @@ 1 2 -106.865919747413827 @@ 1 3 -106.859601859765007 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6773 % Double Excitation Contribution : 7.3227 % ||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 | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.843513 | | 1 1 | 2 2 | 30 | | 0.302565 | | 1 1 | 3 2 | 31 | | 0.277380 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.063220 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.062635 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.064732 | | 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.061382 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.062635 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.064732 | | 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.061382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.192538 Printed all double excitations greater than 0.054121 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6977 % Double Excitation Contribution : 7.3023 % ||T1||/||T2|| : 3.5629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.246685 | | 1 1 | 2 2 | 30 | | -0.832904 | | 1 1 | 3 2 | 31 | | 0.304619 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.071597 | | 2 1 2 1 | 2 2 1 2 | 58 30 | 1683 | -0.056429 | | 2 1 2 1 | 3 2 1 2 | 59 30 | 1741 | 0.068631 | | 3 1 3 1 | 2 2 1 2 | 73 30 | 2658 | -0.056429 | | 3 1 3 1 | 3 2 1 2 | 74 30 | 2731 | 0.068631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9318 Printed all single excitations greater than 0.192559 Printed all double excitations greater than 0.054046 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2727 % Double Excitation Contribution : 6.7273 % ||T1||/||T2|| : 3.7235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | -0.607542 | | 2 2 | 2 1 | 58 | | 0.287800 | | 3 3 | 1 1 | 72 | | 0.607542 | | 3 3 | 2 1 | 73 | | -0.287800 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.062481 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.057296 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.062481 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.057296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.193156 Printed all double excitations greater than 0.051874 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 17694 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2419029536 6.5825142120 2 0.3211696466 8.7394706502 3 0.3243153412 8.8250693559 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.948020238401241 @@ 1 2 -106.868753545402782 @@ 1 3 -106.865607850754657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0670 % Double Excitation Contribution (+/-): 1.0638 % / 1.8691 % ||T1||/||T2|| : 5.7529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.857933 | | 1 1 | 2 2 | 30 | | 0.317833 | | 1 1 | 3 2 | 31 | | 0.280455 | | 1 1 | 4 2 | 32 | | -0.201204 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 1 | 34 1 | (+) 562 | 0.008620 | | 1 1 1 1 | 8 1 2 1 | 36 1 | (+) 631 | -0.008601 | | 1 1 1 1 | 13 1 2 1 | 41 1 | (+) 821 | 0.014250 | | 1 1 1 1 | 15 1 2 1 | 43 1 | (+) 904 | 0.008639 | | 1 1 1 1 | 16 1 2 1 | 44 1 | (-) 947 | 0.008400 | | 1 1 1 1 | 18 1 2 1 | 46 1 | (+) 1036 | -0.007514 | | 1 1 1 1 | 1 4 2 1 | 29 4 | (-) 410 | -0.008138 | | 1 1 1 1 | 1 6 2 1 | 29 6 | (-) 412 | 0.010961 | | 1 1 1 1 | 1 8 2 1 | 29 8 | (-) 414 | -0.012011 | | 1 1 1 1 | 1 13 2 1 | 29 13 | (-) 419 | 0.013660 | | 1 1 1 1 | 1 15 2 1 | 29 15 | (-) 421 | 0.009763 | | 1 1 1 1 | 1 19 2 1 | 29 19 | (-) 425 | -0.008364 | | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.009874 | | 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | -0.010287 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.031552 | | 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | -0.021343 | | 1 1 1 1 | 10 1 2 2 | 38 29 | (-) 732 | 0.008516 | | 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.023248 | | 1 1 1 1 | 13 1 2 2 | 41 29 | (-) 849 | -0.014173 | | 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | -0.016076 | | 1 1 1 1 | 15 1 2 2 | 43 29 | (-) 932 | 0.021104 | | 1 1 1 1 | 16 1 2 2 | 44 29 | (-) 975 | 0.011182 | | 1 1 1 1 | 20 1 2 2 | 48 29 | (-) 1157 | 0.007985 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.010460 | | 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | -0.007388 | | 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | 0.008055 | | 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | 0.007367 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.008566 | | 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.008136 | | 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | 0.007385 | | 2 1 2 1 | 10 1 1 1 | 66 1 | (-) 2146 | 0.008794 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.016748 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.019507 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.027474 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.031867 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.029944 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.032868 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.027758 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.031207 | | 2 1 2 1 | 7 1 1 2 | 63 29 | (+) 1982 | -0.013141 | | 2 1 2 1 | 7 1 1 2 | 63 29 | (-) 1982 | -0.015138 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | 0.019598 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | 0.021101 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.023566 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.025119 | | 2 1 2 1 | 11 1 1 2 | 67 29 | (+) 2240 | 0.007774 | | 2 1 2 1 | 11 1 1 2 | 67 29 | (-) 2240 | 0.007835 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | 0.008050 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.010561 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | -0.010130 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | -0.011606 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | -0.008849 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | -0.010539 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | 0.007345 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | 0.008544 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | 0.009077 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | 0.008484 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.010416 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | -0.007918 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | -0.008604 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | -0.009878 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | -0.011519 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | 0.007300 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | 0.007694 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | 0.007218 | | 3 1 3 1 | 10 1 1 1 | 81 1 | (-) 3241 | 0.008794 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.016748 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.019507 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.027474 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.031867 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.029944 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.032868 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.027758 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.031207 | | 3 1 3 1 | 7 1 1 2 | 78 29 | (+) 3032 | -0.013141 | | 3 1 3 1 | 7 1 1 2 | 78 29 | (-) 3032 | -0.015138 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | 0.019598 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | 0.021101 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.023566 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.025119 | | 3 1 3 1 | 11 1 1 2 | 82 29 | (+) 3350 | 0.007774 | | 3 1 3 1 | 11 1 1 2 | 82 29 | (-) 3350 | 0.007835 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | 0.008050 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.010561 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | -0.010130 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | -0.011606 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | -0.008849 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | -0.010539 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | 0.007345 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | 0.008544 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | 0.009077 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | 0.008484 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.010416 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | -0.007918 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | -0.008604 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | -0.009878 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | -0.011519 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | 0.007300 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | 0.007694 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | 0.007218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.197045 Printed all double excitations greater than 0.006850 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1993 % Double Excitation Contribution (+/-): 1.0695 % / 1.7311 % ||T1||/||T2|| : 5.8912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.235022 | | 1 1 | 2 2 | 30 | | -0.787811 | | 1 1 | 3 2 | 31 | | 0.305391 | | 1 1 | 6 2 | 34 | | -0.202280 | | 2 2 | 1 1 | 57 | | -0.208907 | | 3 3 | 1 1 | 72 | | -0.208907 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 2 1 | 34 2 | (+) 563 | -0.007214 | | 1 1 1 1 | 8 2 2 1 | 36 2 | (+) 632 | 0.007935 | | 1 1 1 1 | 13 2 2 1 | 41 2 | (+) 822 | -0.012987 | | 1 1 1 1 | 15 2 2 1 | 43 2 | (+) 905 | -0.007555 | | 1 1 1 1 | 16 2 2 1 | 44 2 | (-) 948 | -0.007991 | | 1 1 1 1 | 18 2 2 1 | 46 2 | (+) 1037 | 0.006963 | | 1 1 1 1 | 2 4 2 1 | 30 4 | (-) 439 | 0.007396 | | 1 1 1 1 | 2 6 2 1 | 30 6 | (-) 441 | -0.009992 | | 1 1 1 1 | 2 8 2 1 | 30 8 | (-) 443 | 0.010746 | | 1 1 1 1 | 2 13 2 1 | 30 13 | (-) 448 | -0.012528 | | 1 1 1 1 | 2 15 2 1 | 30 15 | (-) 450 | -0.008265 | | 1 1 1 1 | 2 19 2 1 | 30 19 | (-) 454 | 0.007586 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.009981 | | 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.006831 | | 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | 0.010270 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.029807 | | 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | 0.018814 | | 1 1 1 1 | 10 2 2 2 | 38 30 | (-) 733 | -0.009623 | | 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | -0.019783 | | 1 1 1 1 | 13 2 2 2 | 41 30 | (-) 850 | 0.016328 | | 1 1 1 1 | 14 2 2 2 | 42 30 | (-) 891 | 0.015770 | | 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | -0.018274 | | 1 1 1 1 | 16 2 2 2 | 44 30 | (-) 976 | -0.008960 | | 1 1 1 1 | 20 2 2 2 | 48 30 | (-) 1158 | -0.007353 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.010509 | | 1 1 1 1 | 8 3 2 2 | 36 31 | (-) 661 | -0.007147 | | 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.007806 | | 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | 0.007147 | | 2 1 2 1 | 10 2 1 1 | 66 2 | (-) 2147 | -0.008182 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.006873 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.008894 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.010331 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.010246 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.009768 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.008564 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.009444 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.006976 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.007290 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | 0.017665 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | 0.015176 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | -0.025379 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | -0.025855 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | 0.028754 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | 0.032000 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | 0.022736 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | 0.024790 | | 2 1 2 1 | 7 2 1 2 | 63 30 | (+) 1983 | 0.013290 | | 2 1 2 1 | 7 2 1 2 | 63 30 | (-) 1983 | 0.015245 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | -0.015795 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | -0.017434 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | -0.022951 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | -0.024537 | | 2 1 2 1 | 11 2 1 2 | 67 30 | (+) 2241 | -0.007115 | | 2 1 2 1 | 11 2 1 2 | 67 30 | (-) 2241 | -0.007188 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | 0.009401 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.010239 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | -0.011281 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | -0.011485 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | -0.009053 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | -0.009944 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | 0.006832 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (+) 2111 | 0.008639 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | 0.009203 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | 0.006892 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.007441 | | 3 1 3 1 | 10 2 1 1 | 81 2 | (-) 3242 | -0.008182 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.006873 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.008894 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.010331 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.010246 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.009768 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.008564 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.009444 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.006976 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.007290 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | 0.017665 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | 0.015176 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | -0.025379 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | -0.025855 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | 0.028754 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | 0.032000 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | 0.022736 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | 0.024790 | | 3 1 3 1 | 7 2 1 2 | 78 30 | (+) 3033 | 0.013290 | | 3 1 3 1 | 7 2 1 2 | 78 30 | (-) 3033 | 0.015245 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | -0.015795 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | -0.017434 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | -0.022951 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | -0.024537 | | 3 1 3 1 | 11 2 1 2 | 82 30 | (+) 3351 | -0.007115 | | 3 1 3 1 | 11 2 1 2 | 82 30 | (-) 3351 | -0.007188 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | 0.009401 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.010239 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | -0.011281 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | -0.011485 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | -0.009053 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | -0.009944 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | 0.006832 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (+) 3191 | 0.008639 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | 0.009203 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | 0.006892 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.007441 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.008545 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.007394 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | -0.007010 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | 0.008481 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | -0.008446 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.007890 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.007415 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | -0.008446 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.007890 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.007415 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.008545 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.007394 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | -0.007010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.197179 Printed all double excitations greater than 0.006694 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6421 % Double Excitation Contribution (+/-): 0.8951 % / 1.4629 % ||T1||/||T2|| : 6.4350 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 30 | | -0.299861 | | 2 2 | 1 1 | 57 | | 0.555063 | | 2 2 | 2 1 | 58 | | -0.303722 | | 3 3 | 1 1 | 72 | | 0.555063 | | 3 3 | 2 1 | 73 | | -0.303722 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.011478 | | 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | 0.007330 | | 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | -0.007497 | | 1 1 1 1 | 13 2 2 2 | 41 30 | (-) 850 | 0.006213 | | 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | -0.007006 | | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | 0.006347 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (+) 1604 | 0.006589 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.006867 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | -0.006636 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.009056 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | 0.013087 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | -0.006959 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | -0.012685 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | 0.010542 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | 0.013183 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | 0.008051 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | 0.009638 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | -0.006393 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | -0.009448 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | -0.009219 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.006446 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.016173 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.018581 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | 0.006279 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | -0.008515 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.010715 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.011099 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.010588 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.010684 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | -0.007936 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | 0.008213 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.008623 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.009547 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.010044 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.010535 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | 0.006347 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (+) 2564 | 0.006589 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | -0.006867 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | -0.006636 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.009056 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | 0.013087 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | -0.006959 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | -0.012685 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | 0.010542 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | 0.013183 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | 0.008051 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | 0.009638 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | -0.006393 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | -0.009448 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | -0.009219 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.006446 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.016173 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.018581 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | 0.006279 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | -0.008515 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.010715 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.011099 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.010588 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.010684 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | -0.007936 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | 0.008213 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.008623 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.009547 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.010044 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.010535 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.015727 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.023256 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.019700 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.009933 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | 0.013931 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.018690 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.008852 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.009145 | | 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | -0.007949 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.009241 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.022677 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.022677 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.013604 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.020688 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.020180 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.016985 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.016986 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.008163 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.008955 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | 0.010622 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | 0.012065 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.014599 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.016365 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.022677 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.013604 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.017090 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.009989 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.007641 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.010189 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.007843 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | -0.006874 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.006378 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.007995 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.020688 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.020180 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.009989 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.007641 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.016985 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.016986 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.010189 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.007843 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.008163 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.008955 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | 0.010622 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | -0.012065 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | 0.006874 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.014599 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.016365 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.006378 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.007995 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.015727 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.023256 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.019700 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.009933 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | 0.013931 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.018690 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.008852 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.009145 | | 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | -0.007949 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.009241 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.006348 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.006348 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.006348 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.006348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.197628 Printed all double excitations greater than 0.006142 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2617609414 7.1228775476 2 0.3126873648 8.5086560223 3 0.3430784267 9.3356388825 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.928162250600394 @@ 2 2 -106.877235827159424 @@ 2 3 -106.846844765323198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8979 % Double Excitation Contribution : 7.1021 % ||T1||/||T2|| : 3.6167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.843869 | | 1 2 | 2 1 | 32 | | 0.310021 | | 1 2 | 3 1 | 33 | | 0.268086 | | 1 2 | 4 1 | 34 | | -0.196808 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.073322 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.071955 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.068898 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.054501 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.060885 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.062193 | | 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.058726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.192767 Printed all double excitations greater than 0.053300 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6709 % Double Excitation Contribution : 7.3291 % ||T1||/||T2|| : 3.5559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.860669 | | 2 1 | 2 2 | 17 | | -0.398549 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.064666 | | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.071066 | | 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.059374 | | 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.062360 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.069774 | | 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.058587 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.067755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.192531 Printed all double excitations greater than 0.054145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0582 % Double Excitation Contribution : 6.9418 % ||T1||/||T2|| : 3.6614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | -0.257712 | | 1 2 | 2 1 | 32 | | 0.830763 | | 1 2 | 3 1 | 33 | | -0.312063 | | 1 2 | 4 1 | 34 | | -0.197780 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 15 1 2 | 12 43 | 2700 | -0.057056 | | 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.063290 | | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.078424 | | 1 1 2 1 | 8 15 1 2 | 38 43 | 2726 | -0.057795 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.056933 | | 1 1 2 1 | 21 15 1 2 | 51 43 | 2739 | 0.054680 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.066189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.192933 Printed all double excitations greater than 0.052695 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2607276992 7.0947615962 2 0.3115508332 8.4777294238 3 0.3408749640 9.2756796117 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.929195492836627 @@ 2 2 -106.878372358779146 @@ 2 3 -106.849048228047792 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4962 % Double Excitation Contribution (+/-): 0.7825 % / 1.7214 % ||T1||/||T2|| : 6.2401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.855470 | | 1 2 | 2 1 | 32 | | 0.330936 | | 1 2 | 3 1 | 33 | | 0.268044 | | 1 2 | 4 1 | 34 | | -0.216635 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.032984 | | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.035821 | | 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.032777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.197480 Printed all double excitations greater than 0.031647 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1346 % Double Excitation Contribution (+/-): 1.0108 % / 1.8546 % ||T1||/||T2|| : 5.8223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.872825 | | 2 1 | 2 2 | 17 | | -0.418802 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.035591 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.035298 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.034239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.197114 Printed all double excitations greater than 0.033855 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4546 % Double Excitation Contribution (+/-): 0.8007 % / 1.7448 % ||T1||/||T2|| : 6.1876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | -0.288653 | | 1 2 | 2 1 | 32 | | 0.831462 | | 1 2 | 3 1 | 33 | | -0.317967 | | 1 2 | 4 1 | 34 | | -0.219699 | | 1 2 | 6 1 | 36 | | 0.203855 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.036135 | | 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.032981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.197438 Printed all double excitations greater than 0.031909 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 38 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2617609414 7.1228775476 2 0.3126873648 8.5086560223 3 0.3430784267 9.3356388825 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.928162250600394 @@ 3 2 -106.877235827159424 @@ 3 3 -106.846844765323198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8979 % Double Excitation Contribution : 7.1021 % ||T1||/||T2|| : 3.6167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.843869 | | 1 3 | 2 1 | 38 | | 0.310021 | | 1 3 | 3 1 | 39 | | 0.268086 | | 1 3 | 4 1 | 40 | | -0.196808 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.060885 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.062193 | | 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.058726 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.073322 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.071955 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.068898 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.054501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.192767 Printed all double excitations greater than 0.053300 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6709 % Double Excitation Contribution : 7.3291 % ||T1||/||T2|| : 3.5559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.860669 | | 3 1 | 2 2 | 17 | | -0.398549 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.062360 | | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.069774 | | 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.058587 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.064666 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.071066 | | 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.059374 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.067755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.192531 Printed all double excitations greater than 0.054145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0582 % Double Excitation Contribution : 6.9418 % ||T1||/||T2|| : 3.6614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | -0.257712 | | 1 3 | 2 1 | 38 | | 0.830763 | | 1 3 | 3 1 | 39 | | -0.312063 | | 1 3 | 4 1 | 40 | | -0.197780 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 2 2 | 16 51 | 3216 | -0.057056 | | 1 1 3 1 | 4 23 1 2 | 40 51 | 3240 | 0.054680 | | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.066189 | | 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.063290 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.078424 | | 1 1 3 1 | 21 23 1 2 | 57 51 | 3257 | -0.057795 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.056933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.192933 Printed all double excitations greater than 0.052695 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 38 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2607276992 7.0947615962 2 0.3115508332 8.4777294238 3 0.3408749640 9.2756796117 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.929195492836627 @@ 3 2 -106.878372358779146 @@ 3 3 -106.849048228047792 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4962 % Double Excitation Contribution (+/-): 0.7825 % / 1.7214 % ||T1||/||T2|| : 6.2401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.855470 | | 1 3 | 2 1 | 38 | | 0.330936 | | 1 3 | 3 1 | 39 | | 0.268044 | | 1 3 | 4 1 | 40 | | -0.216635 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.032984 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.035821 | | 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.032777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.197480 Printed all double excitations greater than 0.031647 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1346 % Double Excitation Contribution (+/-): 1.0108 % / 1.8546 % ||T1||/||T2|| : 5.8223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.872825 | | 3 1 | 2 2 | 17 | | -0.418802 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.035298 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.035591 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.034239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.197114 Printed all double excitations greater than 0.033855 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4546 % Double Excitation Contribution (+/-): 0.8007 % / 1.7448 % ||T1||/||T2|| : 6.1876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | -0.288653 | | 1 3 | 2 1 | 38 | | 0.831462 | | 1 3 | 3 1 | 39 | | -0.317967 | | 1 3 | 4 1 | 40 | | -0.219699 | | 1 3 | 6 1 | 42 | | 0.203855 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.032981 | | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.036135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.197438 Printed all double excitations greater than 0.031909 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 7750 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3303212145 8.9884974800 2 0.3315633999 9.0222990639 3 0.4085343689 11.1167856744 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.859601977520015 @@ 4 2 -106.858359792129974 @@ 4 3 -106.781388823127898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9636 % Double Excitation Contribution : 7.0364 % ||T1||/||T2|| : 3.6348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.606542 | | 2 3 | 2 1 | 29 | | -0.287326 | | 3 2 | 1 1 | 13 | | 0.606526 | | 3 2 | 2 1 | 14 | | -0.287318 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.054420 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.054423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.192835 Printed all double excitations greater than 0.053052 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1817 % Double Excitation Contribution : 6.8183 % ||T1||/||T2|| : 3.6968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.608842 | | 2 3 | 2 1 | 29 | | 0.284582 | | 3 2 | 1 1 | 13 | | 0.608854 | | 3 2 | 2 1 | 14 | | -0.284585 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.054229 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.054229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.193061 Printed all double excitations greater than 0.052224 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8723 % Double Excitation Contribution : 7.1277 % ||T1||/||T2|| : 3.6097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.292829 | | 2 3 | 2 1 | 29 | | 0.595118 | | 3 2 | 1 1 | 13 | | 0.292764 | | 3 2 | 2 1 | 14 | | 0.594990 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | 89 | 0.012476 | | 3 2 1 1 | 2 10 1 2 | 2 25 | 1538 | 0.012479 | | 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.013623 | | 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | -0.013110 | | 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | -0.013113 | | 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.013626 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.011680 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.014769 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.021715 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.016526 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.049811 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.045888 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.019282 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.029648 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.037808 | | 4 1 1 1 | 4 5 1 2 | 4 33 | 5444 | -0.012060 | | 4 1 1 1 | 6 5 1 2 | 6 33 | 5446 | 0.011796 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.022923 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.012763 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.011697 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.011047 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.011574 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.011575 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.020043 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.027123 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.018496 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.010784 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.012824 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.019320 | | 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | -0.012512 | | 3 1 2 1 | 4 28 1 1 | 16 28 | 5246 | -0.011740 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.036151 | | 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | -0.024160 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.023720 | | 3 1 2 1 | 13 28 1 1 | 25 28 | 5255 | -0.016145 | | 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | -0.019629 | | 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | 0.022880 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.024485 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.045583 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.043697 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.041241 | | 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.017746 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.026046 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.033067 | | 3 1 2 1 | 7 5 1 2 | 19 33 | 5459 | -0.011611 | | 3 1 2 1 | 9 5 1 2 | 21 33 | 5461 | 0.011850 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.018543 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.023552 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.030461 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.021931 | | 2 1 3 1 | 5 27 1 1 | 32 27 | 5220 | -0.013333 | | 2 1 3 1 | 7 27 1 1 | 34 27 | 5222 | 0.014733 | | 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | -0.019198 | | 2 1 3 1 | 14 27 1 1 | 41 27 | 5229 | -0.012674 | | 2 1 3 1 | 1 28 1 1 | 28 28 | 5258 | 0.011605 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.027646 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.050382 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.022925 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.012767 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.011703 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.011051 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.011577 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.023561 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.030465 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.021933 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.011685 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | 0.014776 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.021720 | | 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | -0.012513 | | 4 2 1 2 | 4 3 1 1 | 4 59 | 6536 | -0.011743 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.036162 | | 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | -0.024167 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.023726 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.027649 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.050393 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.049825 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.045901 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.019286 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.029655 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.037816 | | 4 2 1 2 | 1 8 2 1 | 7 64 | 6749 | -0.012061 | | 4 2 1 2 | 3 8 2 1 | 9 64 | 6751 | 0.011798 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.011576 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.016532 | | 3 2 2 2 | 8 2 1 1 | 20 58 | 6510 | -0.013336 | | 3 2 2 2 | 10 2 1 1 | 22 58 | 6512 | 0.014736 | | 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | -0.019202 | | 3 2 2 2 | 1 3 1 1 | 13 59 | 6545 | -0.016149 | | 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | -0.019633 | | 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | 0.022884 | | 3 2 2 2 | 4 3 1 1 | 16 59 | 6548 | 0.011607 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.020050 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.027126 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.018498 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.010789 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | 0.012830 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.019325 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.018549 | | 2 2 3 2 | 2 2 1 1 | 29 58 | 6519 | -0.012676 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.024487 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.045593 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.043710 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.041253 | | 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.017750 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.026051 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.033074 | | 2 2 3 2 | 7 7 1 1 | 34 63 | 6734 | -0.011614 | | 2 2 3 2 | 9 7 1 1 | 36 63 | 6736 | 0.011852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.192741 Printed all double excitations greater than 0.010679 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 15458 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3283304786 8.9343268022 2 0.3312443716 9.0136178632 3 0.4068115350 11.0699049794 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.861592713357908 @@ 4 2 -106.858678820395582 @@ 4 3 -106.783111657021607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5963 % Double Excitation Contribution (+/-): 0.7086 % / 1.6951 % ||T1||/||T2|| : 6.3720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.611409 | | 2 3 | 2 1 | 29 | | -0.306239 | | 3 2 | 1 1 | 13 | | 0.611497 | | 3 2 | 2 1 | 14 | | -0.306285 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006445 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006444 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.006815 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.006988 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.006988 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.006814 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.006416 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.007077 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010663 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.015032 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.020270 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.012884 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.010819 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.010936 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.007530 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.008773 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.018302 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.019907 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.011891 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.012464 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.011446 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.011948 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.008600 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.009279 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.009647 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.010574 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.011162 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.011614 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.014537 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.021142 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.021191 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.023901 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.017694 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.019772 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.009583 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009909 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.012439 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.013086 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.016915 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.017801 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.007083 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.007738 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.009236 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.007477 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.009446 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.007848 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.010016 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.006724 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.006642 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007580 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.007565 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.007031 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.007244 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007665 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | -0.007335 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.010027 | | 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | 0.006425 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.007032 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.007245 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007666 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | -0.007336 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.010028 | | 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | 0.006426 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.014571 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023906 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.026996 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.022598 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.010120 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | -0.006415 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | 0.007077 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.018299 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.019904 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.011889 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.012462 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.011444 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.011946 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.008599 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.009277 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.009646 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.010572 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023903 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.026992 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.022594 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010661 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.015029 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.020267 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.007082 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.007737 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.010118 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.010816 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.010933 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.007529 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.008772 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.011160 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.011612 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.012882 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021139 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.023897 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.019769 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009907 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.013084 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.017798 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.014569 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.014534 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.009234 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.009443 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.010014 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.006642 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.007565 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.021188 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.007475 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.017691 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.007846 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.009582 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.012437 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.006723 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.016913 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.197582 Printed all double excitations greater than 0.006202 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4694 % Double Excitation Contribution (+/-): 0.7402 % / 1.7903 % ||T1||/||T2|| : 6.2062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.621863 | | 2 3 | 2 1 | 29 | | -0.292431 | | 3 2 | 1 1 | 13 | | -0.621731 | | 3 2 | 2 1 | 14 | | 0.292372 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006563 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006564 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.006945 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.006945 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.006947 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.006947 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.006563 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.007242 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.010892 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.015348 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.020690 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.013470 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.010765 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.010815 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.007278 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.008420 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.018704 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.020347 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.012140 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.012718 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.011668 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.012182 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.008783 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.009478 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.009847 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.010791 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.011378 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.011839 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.015331 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021860 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.022123 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.024516 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.018378 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.020176 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.009975 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.010074 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.012800 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.013247 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.017338 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.018084 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.006766 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.007409 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.009429 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.007512 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.009123 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.008017 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.009830 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.006721 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.007367 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.007119 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.007174 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.007386 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007818 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | -0.007479 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.010227 | | 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | 0.006549 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007172 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.007384 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007817 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | 0.007477 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.010225 | | 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | -0.006547 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.016914 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.025286 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.027834 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.023235 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.007734 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.011085 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | -0.006564 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | 0.007243 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.018708 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.020351 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.012143 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.012722 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.011670 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.012185 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.008785 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.009480 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.009849 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.010793 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.025291 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.027840 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.023241 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010894 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.015351 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.020694 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.006767 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.007411 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.007735 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.011087 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.010767 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.010817 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.007279 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.008421 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.011381 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.011841 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.013473 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021864 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.024521 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.020181 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010076 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.013249 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.018088 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.016917 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.015334 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.009430 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.009124 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.009832 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.007120 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.022127 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.007514 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.018383 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008019 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.009977 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.012803 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.006722 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.017342 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197453 Printed all double excitations greater than 0.006363 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4149 % Double Excitation Contribution (+/-): 0.7972 % / 1.7879 % ||T1||/||T2|| : 6.1387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.317092 | | 2 3 | 2 1 | 29 | | 0.597648 | | 3 2 | 1 1 | 13 | | 0.316969 | | 3 2 | 2 1 | 14 | | 0.597417 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.006563 | | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | 0.006823 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | -0.006827 | | 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.006566 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.007959 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.011686 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.007762 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.024890 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.021920 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.009712 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.014930 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.018975 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.011423 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.012357 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.006658 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.006928 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.023137 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.013142 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.013561 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.014641 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.011424 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.010593 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.006908 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.009437 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.010392 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.016607 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.018062 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.011313 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.012061 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.011291 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.011842 | | 3 1 2 1 | 13 28 1 1 | 25 28 | (+) 5255 | -0.007443 | | 3 1 2 1 | 13 28 1 1 | 25 28 | (-) 5255 | 0.008081 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.008931 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.009818 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.010986 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.011444 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.013843 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.019162 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.020271 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.021824 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.014560 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.019587 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.008930 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.008942 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.012635 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.013125 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.015807 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.016589 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.008842 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.015016 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.016446 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.012432 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | 0.006670 | | 2 1 3 1 | 7 27 1 1 | 34 27 | (+) 5222 | 0.006995 | | 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | -0.007362 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (+) 5227 | -0.007028 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.009602 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.015434 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021578 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.011426 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.012361 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.006660 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.006930 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.015023 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.016452 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.012435 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.007963 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.011691 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.016615 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.018072 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.011318 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.012066 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.011294 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.011846 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.015434 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021586 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.024902 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.021932 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.009715 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.014935 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.018980 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.007766 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | 0.006671 | | 3 2 2 2 | 10 2 1 1 | 22 58 | (+) 6512 | 0.006997 | | 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | -0.007364 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (+) 6517 | -0.007030 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.009605 | | 3 2 2 2 | 1 3 1 1 | 13 59 | (+) 6545 | -0.007445 | | 3 2 2 2 | 1 3 1 1 | 13 59 | (-) 6545 | 0.008083 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.008933 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.009820 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.010989 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.011447 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.013148 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.014646 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.010596 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.006911 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.010397 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.008848 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.023143 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.013844 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.019168 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.021834 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.019597 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.008945 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.013129 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.016594 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.013566 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.020281 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.011427 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.014568 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.008933 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.012639 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.009442 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.015811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.197398 Printed all double excitations greater than 0.006431 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 86 Number of t2 amplitudes : 8804 Total number of amplitudes in ccsd : 8890 Iter. 1: Coupled cluster RSTAR energy : -107.1899231920021975 Iter. 1: Coupled cluster CCSD energy : -107.1811292298467038 Iter. 2: Coupled cluster CCSD energy : -107.1838782422727547 Iter. 3: Coupled cluster CCSD energy : -107.1851509938275484 Iter. 4: Coupled cluster CCSD energy : -107.1850479024761285 Iter. 5: Coupled cluster CCSD energy : -107.1850264353865754 Iter. 6: Coupled cluster CCSD energy : -107.1850216439999883 Iter. 7: Coupled cluster CCSD energy : -107.1850162684536514 Iter. 8: Coupled cluster CCSD energy : -107.1850138085137871 Iter. 9: Coupled cluster CCSD energy : -107.1850141634790816 Iter. 10: Coupled cluster CCSD energy : -107.1850141904690759 Iter. 11: Coupled cluster CCSD energy : -107.1850142500210552 Iter. 12: Coupled cluster CCSD energy : -107.1850142609921335 Iter. 13: Coupled cluster CCSD energy : -107.1850142501564704 Iter. 14: Coupled cluster CCSD energy : -107.1850142417169849 CCSD energy converged to within 0.10D-07 is -107.185014241717 Final 2-norm of the CC vector function: 8.98541985D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9128539415 Total RSTAR energy: -107.1899231920 Total CCSD energy: -107.1850142417 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8890 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2806766096 7.6375990634 2 0.3570643155 9.7162142758 3 0.3627742056 9.8715882890 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.904337632088016 @@ 1 2 -106.827949926251335 @@ 1 3 -106.822240036154270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4803 % Double Excitation Contribution : 4.5197 % ||T1||/||T2|| : 4.5963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.830193 | | 1 1 | 2 2 | 30 | | 0.339344 | | 1 1 | 3 2 | 31 | | 0.286479 | | 1 1 | 4 2 | 32 | | -0.224561 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.042861 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.042861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.195428 Printed all double excitations greater than 0.042519 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5164 % Double Excitation Contribution : 4.4836 % ||T1||/||T2|| : 4.6156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | -0.582739 | | 2 2 | 2 1 | 58 | | 0.335452 | | 3 3 | 1 1 | 72 | | 0.582739 | | 3 3 | 2 1 | 73 | | -0.335452 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.042615 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.042615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.195465 Printed all double excitations greater than 0.042349 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5769 % Double Excitation Contribution : 4.4231 % ||T1||/||T2|| : 4.6485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.275126 | | 1 1 | 2 2 | 30 | | -0.778997 | | 1 1 | 3 2 | 31 | | 0.349400 | | 1 1 | 6 2 | 34 | | -0.220471 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.046982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9249 Printed all single excitations greater than 0.195527 Printed all double excitations greater than 0.042062 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 17694 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2788541968 7.5880086889 2 0.3462940867 9.4231414416 3 0.3591376930 9.7726337484 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.906160044871683 @@ 1 2 -106.838720155061836 @@ 1 3 -106.825876548720103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3808 % Double Excitation Contribution (+/-): 0.4799 % / 1.1393 % ||T1||/||T2|| : 7.7948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.833754 | | 1 1 | 2 2 | 30 | | 0.355618 | | 1 1 | 3 2 | 31 | | 0.286812 | | 1 1 | 4 2 | 32 | | -0.238536 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 1 | 34 1 | (+) 562 | 0.005845 | | 1 1 1 1 | 8 1 2 1 | 36 1 | (+) 631 | -0.005836 | | 1 1 1 1 | 13 1 2 1 | 41 1 | (+) 821 | 0.010150 | | 1 1 1 1 | 15 1 2 1 | 43 1 | (+) 904 | 0.005927 | | 1 1 1 1 | 16 1 2 1 | 44 1 | (-) 947 | 0.008783 | | 1 1 1 1 | 18 1 2 1 | 46 1 | (+) 1036 | -0.006148 | | 1 1 1 1 | 18 1 2 1 | 46 1 | (-) 1036 | -0.006679 | | 1 1 1 1 | 1 4 2 1 | 29 4 | (-) 410 | -0.006557 | | 1 1 1 1 | 1 6 2 1 | 29 6 | (-) 412 | 0.008469 | | 1 1 1 1 | 1 8 2 1 | 29 8 | (-) 414 | -0.010049 | | 1 1 1 1 | 1 13 2 1 | 29 13 | (-) 419 | 0.011018 | | 1 1 1 1 | 1 15 2 1 | 29 15 | (-) 421 | 0.008297 | | 1 1 1 1 | 1 16 2 1 | 29 16 | (-) 422 | -0.005660 | | 1 1 1 1 | 1 19 2 1 | 29 19 | (-) 425 | -0.007126 | | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.005488 | | 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | -0.006104 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.020698 | | 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | -0.015351 | | 1 1 1 1 | 10 1 2 2 | 38 29 | (-) 732 | 0.007271 | | 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.018156 | | 1 1 1 1 | 13 1 2 2 | 41 29 | (-) 849 | -0.013097 | | 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | -0.013526 | | 1 1 1 1 | 15 1 2 2 | 43 29 | (-) 932 | 0.018231 | | 1 1 1 1 | 16 1 2 2 | 44 29 | (-) 975 | 0.009559 | | 1 1 1 1 | 20 1 2 2 | 48 29 | (-) 1157 | 0.007065 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.008217 | | 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | -0.006652 | | 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | 0.007414 | | 1 1 1 1 | 13 2 2 2 | 41 30 | (-) 850 | -0.005920 | | 1 1 1 1 | 14 2 2 2 | 42 30 | (-) 891 | -0.005782 | | 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | 0.007583 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.006652 | | 1 1 1 1 | 8 3 2 2 | 36 31 | (-) 661 | -0.005516 | | 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.006874 | | 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | 0.006988 | | 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | 0.005947 | | 2 1 2 1 | 10 1 1 1 | 66 1 | (-) 2146 | 0.009603 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.008641 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.010733 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.015238 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.018873 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.017876 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.021597 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.017510 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.021406 | | 2 1 2 1 | 7 1 1 2 | 63 29 | (+) 1982 | -0.009232 | | 2 1 2 1 | 7 1 1 2 | 63 29 | (-) 1982 | -0.012176 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | 0.014150 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | 0.017176 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.016788 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.020506 | | 2 1 2 1 | 11 1 1 2 | 67 29 | (+) 2240 | 0.005615 | | 2 1 2 1 | 11 1 1 2 | 67 29 | (-) 2240 | 0.006417 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | 0.005482 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.007844 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | -0.007297 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | -0.009364 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | -0.006585 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | -0.008797 | | 2 1 2 1 | 7 2 1 2 | 63 30 | (-) 1983 | -0.005420 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | 0.005640 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | 0.007081 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | 0.007218 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | 0.008908 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | 0.005483 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.006986 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | -0.005427 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | -0.006711 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | -0.006988 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | -0.008581 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | 0.005896 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | 0.006918 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | 0.006401 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.005127 | | 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | 0.006084 | | 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | 0.006137 | | 2 1 2 1 | 8 4 1 2 | 64 32 | (-) 2048 | -0.005192 | | 2 1 2 1 | 9 4 1 2 | 65 32 | (-) 2112 | -0.005651 | | 3 1 3 1 | 10 1 1 1 | 81 1 | (-) 3241 | 0.009603 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.008641 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.010733 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.015238 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.018873 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.017876 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.021597 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.017510 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.021406 | | 3 1 3 1 | 7 1 1 2 | 78 29 | (+) 3032 | -0.009232 | | 3 1 3 1 | 7 1 1 2 | 78 29 | (-) 3032 | -0.012176 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | 0.014150 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | 0.017176 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.016788 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.020506 | | 3 1 3 1 | 11 1 1 2 | 82 29 | (+) 3350 | 0.005615 | | 3 1 3 1 | 11 1 1 2 | 82 29 | (-) 3350 | 0.006417 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | 0.005482 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.007844 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | -0.007297 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | -0.009364 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | -0.006585 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | -0.008797 | | 3 1 3 1 | 7 2 1 2 | 78 30 | (-) 3033 | -0.005420 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | 0.005640 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | 0.007081 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | 0.007218 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | 0.008908 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | 0.005483 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.006986 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | -0.005427 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | -0.006711 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | -0.006988 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | -0.008581 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | 0.005896 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | 0.006918 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | 0.006401 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.005127 | | 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | 0.006084 | | 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | 0.006137 | | 3 1 3 1 | 8 4 1 2 | 79 32 | (-) 3113 | -0.005192 | | 3 1 3 1 | 9 4 1 2 | 80 32 | (-) 3192 | -0.005651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198374 Printed all double excitations greater than 0.005090 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7029 % Double Excitation Contribution (+/-): 0.4720 % / 0.8251 % ||T1||/||T2|| : 8.7233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | 0.547711 | | 2 2 | 2 1 | 58 | | -0.368180 | | 3 3 | 1 1 | 72 | | 0.547711 | | 3 3 | 2 1 | 73 | | -0.368180 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | 0.005164 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (+) 1604 | 0.004861 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.005797 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | -0.004655 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.007683 | | 2 1 2 1 | 2 13 1 1 | 58 13 | (-) 1666 | -0.004830 | | 2 1 2 1 | 1 15 1 1 | 57 15 | (-) 1611 | 0.004931 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.010074 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.010704 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | 0.006541 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | -0.005804 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.007036 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.007608 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.004914 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.005269 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.007061 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.007943 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (+) 1693 | -0.005180 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.005558 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | -0.005465 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | 0.006702 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.006131 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.007318 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.007157 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.008102 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | -0.005153 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.005693 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | 0.005164 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (+) 2564 | 0.004861 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | -0.005797 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | -0.004655 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.007683 | | 3 1 3 1 | 2 13 1 1 | 73 13 | (-) 2641 | -0.004830 | | 3 1 3 1 | 1 15 1 1 | 72 15 | (-) 2571 | 0.004931 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.010074 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.010704 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | 0.006541 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | -0.005804 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.007036 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.007608 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.004914 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.005269 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.007061 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.007943 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (+) 2668 | -0.005180 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.005558 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | -0.005465 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | 0.006702 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.006131 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.007318 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.007157 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.008102 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | -0.005153 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | 0.005693 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.009152 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.015723 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.014756 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.008916 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | 0.012891 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.017302 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.007677 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.008253 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.005504 | | 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | -0.008844 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.010689 | | 2 2 2 2 | 9 3 1 1 | 65 59 | (-) 2139 | 0.004790 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.012279 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.014420 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.007310 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.013899 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.012523 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.012275 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.011486 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.006188 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.007031 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | 0.008375 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | 0.009719 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.011132 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.013207 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.014420 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.007310 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.014391 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.010188 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.006047 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.010563 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.006477 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | -0.006465 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | -0.006756 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.006833 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.007979 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.013899 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.012523 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.010188 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.006047 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.006888 | | 3 2 3 2 | 4 3 1 1 | 75 59 | (+) 2834 | -0.004613 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.012275 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.011486 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.010563 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.006477 | | 3 2 3 2 | 3 4 1 1 | 74 60 | (+) 2761 | -0.004613 | | 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.006277 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.006188 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.007031 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | 0.008375 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | -0.009719 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | -0.006465 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | 0.006756 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.011132 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.013207 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.006833 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.007979 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.009152 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.015723 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.014756 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.008916 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | 0.012891 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.017302 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.007677 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.008253 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.005504 | | 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | -0.008844 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.010689 | | 3 3 3 3 | 9 3 1 1 | 80 74 | (-) 3234 | 0.004790 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006255 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.006817 | | 1 2 2 1 | 17 2 1 1 | 47 2 | (-) 4824 | 0.004644 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.006817 | | 4 2 3 1 | 4 2 1 1 | 62 2 | (-) 5634 | 0.004644 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006255 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.006817 | | 4 3 2 1 | 4 2 1 1 | 34 2 | (-) 6384 | 0.004644 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.006817 | | 1 3 3 1 | 17 2 1 1 | 53 2 | (-) 7201 | -0.004644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9387 Printed all single excitations greater than 0.198699 Printed all double excitations greater than 0.004556 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4407 % Double Excitation Contribution (+/-): 0.4668 % / 1.0926 % ||T1||/||T2|| : 7.9455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.297411 | | 1 1 | 2 2 | 30 | | -0.786475 | | 1 1 | 3 2 | 31 | | 0.373014 | | 1 1 | 4 2 | 32 | | 0.206287 | | 1 1 | 6 2 | 34 | | -0.259114 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 2 1 | 36 2 | (+) 632 | 0.005374 | | 1 1 1 1 | 13 2 2 1 | 41 2 | (+) 822 | -0.009542 | | 1 1 1 1 | 15 2 2 1 | 43 2 | (+) 905 | -0.005006 | | 1 1 1 1 | 16 2 2 1 | 44 2 | (-) 948 | -0.008592 | | 1 1 1 1 | 18 2 2 1 | 46 2 | (+) 1037 | 0.005847 | | 1 1 1 1 | 18 2 2 1 | 46 2 | (-) 1037 | 0.006135 | | 1 1 1 1 | 2 4 2 1 | 30 4 | (-) 439 | 0.006008 | | 1 1 1 1 | 2 6 2 1 | 30 6 | (-) 441 | -0.008010 | | 1 1 1 1 | 2 8 2 1 | 30 8 | (-) 443 | 0.008980 | | 1 1 1 1 | 2 13 2 1 | 30 13 | (-) 448 | -0.010544 | | 1 1 1 1 | 3 13 2 1 | 31 13 | (-) 478 | 0.005124 | | 1 1 1 1 | 2 15 2 1 | 30 15 | (-) 450 | -0.006787 | | 1 1 1 1 | 2 16 2 1 | 30 16 | (-) 451 | 0.006083 | | 1 1 1 1 | 2 19 2 1 | 30 19 | (-) 454 | 0.006588 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.007777 | | 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | -0.005602 | | 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.006684 | | 1 1 1 1 | 15 1 2 2 | 43 29 | (-) 932 | 0.006630 | | 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | 0.006323 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.019389 | | 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | 0.013680 | | 1 1 1 1 | 10 2 2 2 | 38 30 | (-) 733 | -0.007881 | | 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | -0.015905 | | 1 1 1 1 | 13 2 2 2 | 41 30 | (-) 850 | 0.015408 | | 1 1 1 1 | 14 2 2 2 | 42 30 | (-) 891 | 0.013552 | | 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | -0.015937 | | 1 1 1 1 | 16 2 2 2 | 44 30 | (-) 976 | -0.007687 | | 1 1 1 1 | 20 2 2 2 | 48 30 | (-) 1158 | -0.006659 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.008671 | | 1 1 1 1 | 8 3 2 2 | 36 31 | (-) 661 | -0.006684 | | 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.007878 | | 1 1 1 1 | 13 3 2 2 | 41 31 | (-) 851 | -0.006481 | | 1 1 1 1 | 14 3 2 2 | 42 31 | (-) 892 | -0.006349 | | 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | 0.007916 | | 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | -0.006095 | | 1 1 1 1 | 13 6 2 2 | 41 34 | (-) 854 | 0.005814 | | 2 1 2 1 | 10 2 1 1 | 66 2 | (-) 2147 | -0.009086 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.006261 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.006857 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.007366 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.007544 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.006940 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.007766 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | 0.005384 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | 0.006138 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.006131 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.007254 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | 0.007688 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | 0.010213 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | -0.013492 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | -0.016411 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | 0.017340 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | 0.021583 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | 0.014147 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | 0.017432 | | 2 1 2 1 | 7 2 1 2 | 63 30 | (+) 1983 | 0.009588 | | 2 1 2 1 | 7 2 1 2 | 63 30 | (-) 1983 | 0.012433 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | -0.010915 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | -0.014002 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | -0.017348 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | -0.020681 | | 2 1 2 1 | 11 2 1 2 | 67 30 | (+) 2241 | -0.005339 | | 2 1 2 1 | 11 2 1 2 | 67 30 | (-) 2241 | -0.006029 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | 0.006860 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.008009 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | -0.008639 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | -0.009837 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | -0.007557 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | -0.008853 | | 2 1 2 1 | 7 3 1 2 | 63 31 | (-) 1984 | -0.005433 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | 0.005880 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | 0.007052 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (+) 2111 | 0.008021 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | 0.009471 | | 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | -0.005380 | | 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | -0.005032 | | 2 1 2 1 | 9 4 1 2 | 65 32 | (-) 2112 | 0.005021 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | -0.005097 | | 2 1 2 1 | 3 6 1 2 | 59 34 | (-) 1745 | 0.007245 | | 2 1 2 1 | 9 6 1 2 | 65 34 | (+) 2114 | -0.005918 | | 2 1 2 1 | 9 6 1 2 | 65 34 | (-) 2114 | -0.007206 | | 3 1 3 1 | 10 2 1 1 | 81 2 | (-) 3242 | -0.009086 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.006261 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.006857 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.007366 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.007544 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.006940 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.007766 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | 0.005384 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | 0.006138 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.006131 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.007254 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | 0.007688 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | 0.010213 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | -0.013492 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | -0.016411 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | 0.017340 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | 0.021583 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | 0.014147 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | 0.017432 | | 3 1 3 1 | 7 2 1 2 | 78 30 | (+) 3033 | 0.009588 | | 3 1 3 1 | 7 2 1 2 | 78 30 | (-) 3033 | 0.012433 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | -0.010915 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | -0.014002 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | -0.017348 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | -0.020681 | | 3 1 3 1 | 11 2 1 2 | 82 30 | (+) 3351 | -0.005339 | | 3 1 3 1 | 11 2 1 2 | 82 30 | (-) 3351 | -0.006029 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | 0.006860 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.008009 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | -0.008639 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | -0.009837 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | -0.007557 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | -0.008853 | | 3 1 3 1 | 7 3 1 2 | 78 31 | (-) 3034 | -0.005433 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | 0.005880 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | 0.007052 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (+) 3191 | 0.008021 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | 0.009471 | | 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | -0.005380 | | 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | -0.005032 | | 3 1 3 1 | 9 4 1 2 | 80 32 | (-) 3192 | 0.005021 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | -0.005097 | | 3 1 3 1 | 3 6 1 2 | 74 34 | (-) 2735 | 0.007245 | | 3 1 3 1 | 9 6 1 2 | 80 34 | (+) 3194 | -0.005918 | | 3 1 3 1 | 9 6 1 2 | 80 34 | (-) 3194 | -0.007206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198435 Printed all double excitations greater than 0.004995 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2904761665 7.9042585698 2 0.3493607795 9.5065903983 3 0.3722660856 10.1298754841 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.894538075242437 @@ 2 2 -106.835653462237971 @@ 2 3 -106.812748156098237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3261 % Double Excitation Contribution : 4.6739 % ||T1||/||T2|| : 4.5161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.834954 | | 1 2 | 2 1 | 32 | | 0.339036 | | 1 2 | 3 1 | 33 | | 0.276190 | | 1 2 | 4 1 | 34 | | -0.224952 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.048206 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.054449 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.054239 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.052647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.195270 Printed all double excitations greater than 0.043238 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5455 % Double Excitation Contribution : 4.4545 % ||T1||/||T2|| : 4.6313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.820472 | | 2 1 | 2 2 | 17 | | -0.477979 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.044786 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.043447 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.042788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.195495 Printed all double excitations greater than 0.042211 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5167 % Double Excitation Contribution : 4.4833 % ||T1||/||T2|| : 4.6157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | -0.280334 | | 1 2 | 2 1 | 32 | | 0.805180 | | 1 2 | 3 1 | 33 | | -0.359382 | | 1 2 | 4 1 | 34 | | -0.207148 | | 1 2 | 6 1 | 36 | | 0.217741 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.055637 | | 1 1 2 1 | 8 15 1 2 | 38 43 | 2726 | -0.046028 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.053464 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.043154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.195465 Printed all double excitations greater than 0.042348 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2871229073 7.8130117451 2 0.3470644321 9.4441036076 3 0.3690559231 10.0425225184 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.897891334452382 @@ 2 2 -106.837949809612297 @@ 2 3 -106.815958318617902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4974 % Double Excitation Contribution (+/-): 0.3694 % / 1.1332 % ||T1||/||T2|| : 8.0963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.832192 | | 1 2 | 2 1 | 32 | | 0.363651 | | 1 2 | 3 1 | 33 | | 0.272684 | | 1 2 | 4 1 | 34 | | -0.252509 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.026392 | | 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.025733 | | 2 1 1 1 | 6 14 2 2 | 21 42 | (-) 2645 | -0.025966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198492 Printed all double excitations greater than 0.024516 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4646 % Double Excitation Contribution (+/-): 0.4390 % / 1.0964 % ||T1||/||T2|| : 8.0082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.818482 | | 2 1 | 2 2 | 17 | | -0.498048 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 66 | -0.009475 | | 2 1 1 1 | 2 2 2 1 | 17 2 | (-) 81 | -0.009474 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 130 | 0.005233 | | 2 1 1 1 | 9 3 2 1 | 24 3 | (-) 152 | 0.005742 | | 2 1 1 1 | 14 21 1 1 | 14 21 | (-) 1294 | -0.006629 | | 2 1 1 1 | 1 21 2 1 | 16 21 | (+) 1296 | -0.005827 | | 2 1 1 1 | 1 21 2 1 | 16 21 | (-) 1296 | 0.008595 | | 2 1 1 1 | 3 21 2 1 | 18 21 | (+) 1298 | 0.005847 | | 2 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | -0.009619 | | 2 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | -0.009811 | | 2 1 1 1 | 8 21 2 1 | 23 21 | (-) 1303 | 0.010739 | | 2 1 1 1 | 10 21 2 1 | 25 21 | (+) 1305 | -0.005538 | | 2 1 1 1 | 10 21 2 1 | 25 21 | (-) 1305 | 0.007492 | | 2 1 1 1 | 11 21 2 1 | 26 21 | (-) 1306 | -0.006036 | | 2 1 1 1 | 13 21 2 1 | 28 21 | (+) 1308 | 0.006034 | | 2 1 1 1 | 14 21 2 1 | 29 21 | (-) 1309 | -0.006845 | | 2 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | 0.009344 | | 2 1 1 1 | 4 22 1 1 | 4 22 | (+) 1348 | 0.010071 | | 2 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | -0.017305 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | -0.017059 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.021736 | | 2 1 1 1 | 6 22 1 1 | 6 22 | (+) 1350 | -0.015196 | | 2 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | 0.019557 | | 2 1 1 1 | 9 22 1 1 | 9 22 | (+) 1353 | -0.009952 | | 2 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | 0.012565 | | 2 1 1 1 | 10 22 1 1 | 10 22 | (+) 1354 | 0.012851 | | 2 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | -0.015717 | | 2 1 1 1 | 11 22 1 1 | 11 22 | (+) 1355 | 0.017186 | | 2 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | -0.020458 | | 2 1 1 1 | 13 22 1 1 | 13 22 | (+) 1357 | 0.005527 | | 2 1 1 1 | 13 22 1 1 | 13 22 | (-) 1357 | -0.006141 | | 2 1 1 1 | 3 22 2 1 | 18 22 | (+) 1362 | -0.009020 | | 2 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | 0.010420 | | 2 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | 0.015301 | | 2 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | -0.017768 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.018506 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.021721 | | 2 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | -0.016451 | | 2 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | 0.019542 | | 2 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | -0.009724 | | 2 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | 0.012385 | | 2 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | 0.012783 | | 2 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | -0.015635 | | 2 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | 0.017061 | | 2 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | -0.020401 | | 2 1 1 1 | 13 22 2 1 | 28 22 | (+) 1372 | 0.005424 | | 2 1 1 1 | 13 22 2 1 | 28 22 | (-) 1372 | -0.006140 | | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.011960 | | 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1412 | -0.009092 | | 2 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | 0.010760 | | 2 1 1 1 | 9 23 1 1 | 9 23 | (-) 1417 | -0.007139 | | 2 1 1 1 | 10 23 1 1 | 10 23 | (-) 1418 | -0.007579 | | 2 1 1 1 | 11 23 1 1 | 11 23 | (-) 1419 | 0.010760 | | 2 1 1 1 | 12 23 1 1 | 12 23 | (-) 1420 | 0.005642 | | 2 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | 0.010298 | | 2 1 1 1 | 12 23 2 1 | 27 23 | (+) 1435 | 0.007808 | | 2 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | -0.012133 | | 2 1 1 1 | 13 23 2 1 | 28 23 | (+) 1436 | 0.008228 | | 2 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | -0.012933 | | 1 1 2 1 | 14 1 1 1 | 44 1 | (-) 44 | -0.008778 | | 1 1 2 1 | 16 1 1 1 | 46 1 | (-) 46 | 0.006427 | | 1 1 2 1 | 9 3 1 1 | 39 3 | (-) 167 | 0.005744 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | 0.006144 | | 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | 0.005571 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.021315 | | 1 1 2 1 | 16 21 1 1 | 46 21 | (-) 1326 | 0.014626 | | 1 1 2 1 | 18 21 1 1 | 48 21 | (-) 1328 | -0.007697 | | 1 1 2 1 | 20 21 1 1 | 50 21 | (-) 1330 | -0.017227 | | 1 1 2 1 | 21 21 1 1 | 51 21 | (-) 1331 | 0.014289 | | 1 1 2 1 | 22 21 1 1 | 52 21 | (-) 1332 | 0.013474 | | 1 1 2 1 | 23 21 1 1 | 53 21 | (-) 1333 | -0.017108 | | 1 1 2 1 | 24 21 1 1 | 54 21 | (-) 1334 | -0.008612 | | 1 1 2 1 | 28 21 1 1 | 58 21 | (-) 1338 | -0.006813 | | 1 1 2 1 | 10 22 1 1 | 40 22 | (-) 1384 | 0.006007 | | 1 1 2 1 | 15 22 1 1 | 45 22 | (+) 1389 | 0.005824 | | 1 1 2 1 | 15 22 1 1 | 45 22 | (-) 1389 | -0.006154 | | 1 1 2 1 | 1 23 1 1 | 31 23 | (+) 1439 | 0.005657 | | 1 1 2 1 | 1 23 1 1 | 31 23 | (-) 1439 | -0.007068 | | 1 1 2 1 | 2 23 1 1 | 32 23 | (+) 1440 | -0.008565 | | 1 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | 0.010366 | | 1 1 2 1 | 3 23 1 1 | 33 23 | (+) 1441 | -0.009449 | | 1 1 2 1 | 3 23 1 1 | 33 23 | (-) 1441 | 0.011293 | | 1 1 2 1 | 10 23 1 1 | 40 23 | (+) 1448 | 0.005291 | | 1 1 2 1 | 10 23 1 1 | 40 23 | (-) 1448 | -0.006286 | | 1 1 2 1 | 11 23 1 1 | 41 23 | (+) 1449 | -0.009491 | | 1 1 2 1 | 11 23 1 1 | 41 23 | (-) 1449 | 0.011185 | | 1 1 2 1 | 12 23 1 1 | 42 23 | (+) 1450 | 0.010283 | | 1 1 2 1 | 12 23 1 1 | 42 23 | (-) 1450 | -0.012397 | | 1 1 2 1 | 13 23 1 1 | 43 23 | (+) 1451 | 0.010868 | | 1 1 2 1 | 13 23 1 1 | 43 23 | (-) 1451 | -0.012829 | | 1 1 2 1 | 16 23 1 1 | 46 23 | (+) 1454 | 0.005255 | | 1 1 2 1 | 16 23 1 1 | 46 23 | (-) 1454 | -0.006904 | | 1 1 2 1 | 17 23 1 1 | 47 23 | (+) 1455 | -0.008546 | | 1 1 2 1 | 17 23 1 1 | 47 23 | (-) 1455 | 0.010205 | | 1 1 2 1 | 18 23 1 1 | 48 23 | (+) 1456 | -0.009290 | | 1 1 2 1 | 18 23 1 1 | 48 23 | (-) 1456 | 0.011319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.198459 Printed all double excitations greater than 0.004956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5251 % Double Excitation Contribution (+/-): 0.3645 % / 1.1104 % ||T1||/||T2|| : 8.1731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | -0.322713 | | 1 2 | 2 1 | 32 | | 0.788004 | | 1 2 | 3 1 | 33 | | -0.365780 | | 1 2 | 4 1 | 34 | | -0.229299 | | 1 2 | 6 1 | 36 | | 0.243739 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.025312 | | 1 1 2 1 | 13 15 1 2 | 43 43 | (-) 2731 | -0.025902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198520 Printed all double excitations greater than 0.024289 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2904761665 7.9042585698 2 0.3493607795 9.5065903983 3 0.3722660856 10.1298754841 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.894538075242437 @@ 3 2 -106.835653462237971 @@ 3 3 -106.812748156098237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3261 % Double Excitation Contribution : 4.6739 % ||T1||/||T2|| : 4.5161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.834954 | | 1 3 | 2 1 | 38 | | 0.339036 | | 1 3 | 3 1 | 39 | | 0.276190 | | 1 3 | 4 1 | 40 | | -0.224952 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.048206 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.054449 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.054239 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.052647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.195270 Printed all double excitations greater than 0.043238 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5455 % Double Excitation Contribution : 4.4545 % ||T1||/||T2|| : 4.6313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.820472 | | 3 1 | 2 2 | 17 | | -0.477979 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.043447 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.044786 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.042788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.195495 Printed all double excitations greater than 0.042211 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5167 % Double Excitation Contribution : 4.4833 % ||T1||/||T2|| : 4.6157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | -0.280334 | | 1 3 | 2 1 | 38 | | 0.805180 | | 1 3 | 3 1 | 39 | | -0.359382 | | 1 3 | 4 1 | 40 | | -0.207148 | | 1 3 | 6 1 | 42 | | 0.217741 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.043154 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.055637 | | 1 1 3 1 | 21 23 1 2 | 57 51 | 3257 | -0.046028 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.053464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.195465 Printed all double excitations greater than 0.042348 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2871229073 7.8130117451 2 0.3470644321 9.4441036076 3 0.3690559231 10.0425225184 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.897891334452396 @@ 3 2 -106.837949809612311 @@ 3 3 -106.815958318617902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4974 % Double Excitation Contribution (+/-): 0.3694 % / 1.1332 % ||T1||/||T2|| : 8.0963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.832192 | | 1 3 | 2 1 | 38 | | 0.363651 | | 1 3 | 3 1 | 39 | | 0.272684 | | 1 3 | 4 1 | 40 | | -0.252509 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.026392 | | 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.025733 | | 1 1 3 1 | 4 22 1 2 | 40 50 | (-) 3176 | -0.025966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198492 Printed all double excitations greater than 0.024516 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4646 % Double Excitation Contribution (+/-): 0.4390 % / 1.0964 % ||T1||/||T2|| : 8.0082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.818482 | | 3 1 | 2 2 | 17 | | -0.498048 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 66 | -0.009474 | | 3 1 1 1 | 2 2 2 1 | 17 2 | (-) 81 | -0.009475 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 130 | 0.005233 | | 3 1 1 1 | 9 3 2 1 | 24 3 | (-) 152 | 0.005744 | | 3 1 1 1 | 14 21 1 1 | 14 21 | (-) 1294 | -0.006629 | | 3 1 1 1 | 1 21 2 1 | 16 21 | (+) 1296 | -0.005827 | | 3 1 1 1 | 1 21 2 1 | 16 21 | (-) 1296 | 0.008595 | | 3 1 1 1 | 3 21 2 1 | 18 21 | (+) 1298 | 0.005847 | | 3 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | -0.009619 | | 3 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | -0.009811 | | 3 1 1 1 | 8 21 2 1 | 23 21 | (-) 1303 | 0.010739 | | 3 1 1 1 | 10 21 2 1 | 25 21 | (+) 1305 | -0.005538 | | 3 1 1 1 | 10 21 2 1 | 25 21 | (-) 1305 | 0.007492 | | 3 1 1 1 | 11 21 2 1 | 26 21 | (-) 1306 | -0.006036 | | 3 1 1 1 | 13 21 2 1 | 28 21 | (+) 1308 | 0.006034 | | 3 1 1 1 | 14 21 2 1 | 29 21 | (-) 1309 | -0.006845 | | 3 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | 0.010420 | | 3 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | -0.017768 | | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.021721 | | 3 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | 0.019542 | | 3 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | 0.012385 | | 3 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | -0.015635 | | 3 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | -0.020401 | | 3 1 1 1 | 13 22 1 1 | 13 22 | (-) 1357 | -0.006140 | | 3 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | 0.009344 | | 3 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | 0.010071 | | 3 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | -0.017305 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.017059 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.021736 | | 3 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | -0.015196 | | 3 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | 0.019557 | | 3 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | -0.009952 | | 3 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | 0.012565 | | 3 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | 0.012851 | | 3 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | -0.015717 | | 3 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | 0.017186 | | 3 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | -0.020458 | | 3 1 1 1 | 13 22 2 1 | 28 22 | (+) 1372 | 0.005527 | | 3 1 1 1 | 13 22 2 1 | 28 22 | (-) 1372 | -0.006141 | | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.011960 | | 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1412 | -0.009092 | | 3 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | 0.010760 | | 3 1 1 1 | 9 23 1 1 | 9 23 | (-) 1417 | -0.007139 | | 3 1 1 1 | 10 23 1 1 | 10 23 | (-) 1418 | -0.007579 | | 3 1 1 1 | 11 23 1 1 | 11 23 | (-) 1419 | 0.010760 | | 3 1 1 1 | 12 23 1 1 | 12 23 | (-) 1420 | 0.005642 | | 3 1 1 1 | 10 23 2 1 | 25 23 | (-) 1433 | -0.006286 | | 3 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | 0.011185 | | 3 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | -0.012397 | | 3 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | -0.012829 | | 4 1 2 1 | 1 23 1 1 | 31 23 | (-) 1439 | -0.006904 | | 4 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | 0.010205 | | 4 1 2 1 | 3 23 1 1 | 33 23 | (-) 1441 | 0.011319 | | 1 1 3 1 | 8 1 1 1 | 44 1 | (-) 44 | -0.008778 | | 1 1 3 1 | 10 1 1 1 | 46 1 | (-) 46 | 0.006427 | | 1 1 3 1 | 3 3 1 1 | 39 3 | (-) 167 | 0.005742 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | 0.006144 | | 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | 0.005571 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.021315 | | 1 1 3 1 | 10 21 1 1 | 46 21 | (-) 1326 | 0.014626 | | 1 1 3 1 | 12 21 1 1 | 48 21 | (-) 1328 | -0.007697 | | 1 1 3 1 | 14 21 1 1 | 50 21 | (-) 1330 | -0.017227 | | 1 1 3 1 | 15 21 1 1 | 51 21 | (-) 1331 | 0.014289 | | 1 1 3 1 | 16 21 1 1 | 52 21 | (-) 1332 | 0.013474 | | 1 1 3 1 | 17 21 1 1 | 53 21 | (-) 1333 | -0.017108 | | 1 1 3 1 | 18 21 1 1 | 54 21 | (-) 1334 | -0.008612 | | 1 1 3 1 | 22 21 1 1 | 58 21 | (-) 1338 | -0.006813 | | 1 1 3 1 | 4 22 1 1 | 40 22 | (-) 1384 | 0.006007 | | 1 1 3 1 | 9 22 1 1 | 45 22 | (+) 1389 | 0.005824 | | 1 1 3 1 | 9 22 1 1 | 45 22 | (-) 1389 | -0.006154 | | 1 1 3 1 | 5 23 1 1 | 41 23 | (-) 1449 | 0.010298 | | 1 1 3 1 | 6 23 1 1 | 42 23 | (+) 1450 | 0.007808 | | 1 1 3 1 | 6 23 1 1 | 42 23 | (-) 1450 | -0.012133 | | 1 1 3 1 | 7 23 1 1 | 43 23 | (+) 1451 | 0.008228 | | 1 1 3 1 | 7 23 1 1 | 43 23 | (-) 1451 | -0.012933 | | 1 1 3 1 | 10 23 1 1 | 46 23 | (+) 1454 | 0.005657 | | 1 1 3 1 | 10 23 1 1 | 46 23 | (-) 1454 | -0.007068 | | 1 1 3 1 | 11 23 1 1 | 47 23 | (+) 1455 | -0.008565 | | 1 1 3 1 | 11 23 1 1 | 47 23 | (-) 1455 | 0.010366 | | 1 1 3 1 | 12 23 1 1 | 48 23 | (+) 1456 | -0.009449 | | 1 1 3 1 | 12 23 1 1 | 48 23 | (-) 1456 | 0.011293 | | 4 2 1 1 | 2 6 2 2 | 8 21 | (+) 6352 | -0.005291 | | 4 2 1 1 | 3 6 2 2 | 9 21 | (+) 6353 | 0.009491 | | 4 2 1 1 | 4 6 2 2 | 10 21 | (+) 6354 | -0.010283 | | 4 2 1 1 | 5 6 2 2 | 11 21 | (+) 6355 | -0.010868 | | 3 2 2 1 | 2 6 1 2 | 14 21 | (+) 6358 | -0.005255 | | 3 2 2 1 | 3 6 1 2 | 15 21 | (+) 6359 | 0.008546 | | 3 2 2 1 | 4 6 1 2 | 16 21 | (+) 6360 | 0.009290 | | 2 2 3 1 | 1 4 1 2 | 28 19 | (+) 6288 | 0.009020 | | 2 2 3 1 | 2 4 1 2 | 29 19 | (+) 6289 | -0.015301 | | 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.018506 | | 2 2 3 1 | 4 4 1 2 | 31 19 | (+) 6291 | 0.016451 | | 2 2 3 1 | 7 4 1 2 | 34 19 | (+) 6294 | 0.009724 | | 2 2 3 1 | 8 4 1 2 | 35 19 | (+) 6295 | -0.012783 | | 2 2 3 1 | 9 4 1 2 | 36 19 | (+) 6296 | -0.017061 | | 2 2 3 1 | 11 4 1 2 | 38 19 | (+) 6298 | -0.005424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.198459 Printed all double excitations greater than 0.004956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5251 % Double Excitation Contribution (+/-): 0.3645 % / 1.1104 % ||T1||/||T2|| : 8.1731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | -0.322713 | | 1 3 | 2 1 | 38 | | 0.788004 | | 1 3 | 3 1 | 39 | | -0.365780 | | 1 3 | 4 1 | 40 | | -0.229299 | | 1 3 | 6 1 | 42 | | 0.243739 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.025312 | | 1 1 3 1 | 26 23 1 2 | 62 51 | (-) 3262 | -0.025902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198520 Printed all double excitations greater than 0.024289 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 7750 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3570618300 9.7161466421 2 0.3584518694 9.7539715402 3 0.4388939305 11.9429113696 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.827952411744874 @@ 4 2 -106.826562372274338 @@ 4 3 -106.746120311241000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3469 % Double Excitation Contribution : 4.6531 % ||T1||/||T2|| : 4.5267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.582220 | | 2 3 | 2 1 | 29 | | -0.335153 | | 3 2 | 1 1 | 13 | | 0.582219 | | 3 2 | 2 1 | 14 | | -0.335153 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013348 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013348 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.014508 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014378 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014378 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.014508 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.019183 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.027943 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.037048 | | 4 1 1 1 | 1 27 2 1 | 7 27 | 5195 | 0.009190 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.017135 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.021693 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.022020 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.010253 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.017103 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.019753 | | 4 1 1 1 | 3 3 1 2 | 3 31 | 5359 | -0.008685 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.023992 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.016313 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.016982 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.014455 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.015619 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.017255 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.027067 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.031595 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.028401 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.015667 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.021504 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.028650 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.012064 | | 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.009806 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.010269 | | 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | -0.010408 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.012357 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.017947 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.017773 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.018692 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.013807 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.014953 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.008936 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.011389 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | 0.012699 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.016577 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.010592 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.008936 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.011389 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.012699 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.016577 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.010592 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.019766 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.032450 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.038610 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.035458 | | 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | 0.009106 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.013275 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.020379 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.023992 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.016313 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.016982 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.014455 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.015619 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.032450 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.038610 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.035458 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.019183 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | 0.027943 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.037049 | | 4 2 1 2 | 4 2 2 1 | 10 58 | 6500 | 0.009190 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.012064 | | 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | 0.009806 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.010269 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.013275 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.020379 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.021693 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.022020 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.010253 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.017103 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.019754 | | 4 2 1 2 | 6 6 1 1 | 6 62 | 6664 | -0.008685 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.017255 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.017135 | | 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | 0.009106 | | 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | -0.010408 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.027067 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.031595 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.028401 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.015667 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | 0.021504 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.028650 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.019766 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.012357 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.017947 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.017773 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.018692 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.013807 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.014953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.195291 Printed all double excitations greater than 0.008628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5787 % Double Excitation Contribution : 4.4213 % ||T1||/||T2|| : 4.6495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.584271 | | 2 3 | 2 1 | 29 | | 0.333467 | | 3 2 | 1 1 | 13 | | 0.584270 | | 3 2 | 2 1 | 14 | | -0.333467 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013401 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | -0.013401 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.014583 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014583 | | 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | 0.008489 | | 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | 0.008489 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | 0.014583 | | 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | -0.008489 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.014583 | | 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.008489 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.019143 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.027831 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.037017 | | 4 1 1 1 | 1 27 2 1 | 7 27 | 5195 | 0.009174 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.016930 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.020309 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.020946 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.010003 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.016694 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.019390 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.024103 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.016361 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.017048 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.014511 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.015683 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.017319 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.026853 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.031513 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.028363 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.015711 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.021602 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.028816 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.012042 | | 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.009758 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.010243 | | 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | -0.010382 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.011883 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.017249 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.017400 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.018263 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.013796 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.015021 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.008895 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.011408 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.012704 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.016628 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | 0.010616 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.008895 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.011408 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.012704 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.016628 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.010616 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.016930 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.030845 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.038056 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.034986 | | 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | 0.009049 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.017249 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.024103 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.016361 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.017048 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.014511 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.015683 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | -0.030845 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.038056 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.034987 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | 0.019143 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.027831 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | -0.037018 | | 4 2 1 2 | 4 2 2 1 | 10 58 | 6500 | -0.009174 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.012042 | | 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | -0.009758 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.010243 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.017249 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.020309 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.020946 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.010003 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.016694 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.019390 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | -0.017319 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | 0.016930 | | 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | -0.009049 | | 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | 0.010382 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | -0.026853 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.031513 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.028363 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | 0.015711 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.021602 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | -0.028816 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | 0.016930 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.011883 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.017249 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.017400 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.018263 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.013796 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.015021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.195529 Printed all double excitations greater than 0.008411 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4381 % Double Excitation Contribution : 4.5619 % ||T1||/||T2|| : 4.5739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.357024 | | 2 3 | 2 1 | 29 | | 0.565098 | | 3 2 | 1 1 | 13 | | 0.356999 | | 3 2 | 2 1 | 14 | | 0.565058 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | 89 | 0.012945 | | 3 2 1 1 | 2 10 1 2 | 2 25 | 1538 | 0.012946 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.008756 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.008873 | | 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.014130 | | 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | -0.013938 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.008873 | | 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | -0.013939 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.008756 | | 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.014131 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.012364 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.016380 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.024004 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.010339 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.036316 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.036040 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.017912 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.028079 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.035016 | | 4 1 1 1 | 3 1 2 2 | 9 29 | 5281 | 0.008781 | | 4 1 1 1 | 4 5 1 2 | 4 33 | 5444 | -0.012819 | | 4 1 1 1 | 5 5 1 2 | 5 33 | 5445 | 0.009477 | | 4 1 1 1 | 6 5 1 2 | 6 33 | 5446 | 0.012723 | | 4 1 1 1 | 4 5 2 2 | 10 33 | 5450 | -0.009622 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.016187 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.009690 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.010142 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.010711 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.010437 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.010350 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.013164 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.019746 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.015005 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.010065 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.012065 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.018796 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.022033 | | 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | -0.016247 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.016973 | | 3 1 2 1 | 13 28 1 1 | 25 28 | 5255 | -0.012394 | | 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | -0.014594 | | 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | 0.017374 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.012584 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.029139 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.029213 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.029809 | | 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.014388 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.022171 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.026816 | | 3 1 2 1 | 7 5 1 2 | 19 33 | 5459 | -0.012487 | | 3 1 2 1 | 9 5 1 2 | 21 33 | 5461 | 0.011790 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.010578 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.010577 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.012055 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.017341 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.024171 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.020083 | | 2 1 3 1 | 3 27 1 1 | 30 27 | 5218 | 0.008645 | | 2 1 3 1 | 5 27 1 1 | 32 27 | 5220 | -0.010848 | | 2 1 3 1 | 7 27 1 1 | 34 27 | 5222 | 0.012451 | | 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | -0.015935 | | 2 1 3 1 | 14 27 1 1 | 41 27 | 5229 | -0.010674 | | 2 1 3 1 | 1 28 1 1 | 28 28 | 5258 | 0.008690 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.015987 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.033682 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.016188 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.009691 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.010143 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.010711 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.010438 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.017342 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.024172 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.020085 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.012365 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | 0.016382 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.024005 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.022035 | | 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | -0.016248 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.016975 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.015988 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.033684 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.036319 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.036043 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.017913 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.028081 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.035018 | | 4 2 1 2 | 6 4 2 1 | 12 60 | 6586 | 0.008781 | | 4 2 1 2 | 1 8 2 1 | 7 64 | 6749 | -0.012820 | | 4 2 1 2 | 2 8 2 1 | 8 64 | 6750 | 0.009478 | | 4 2 1 2 | 3 8 2 1 | 9 64 | 6751 | 0.012724 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.010351 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.010340 | | 3 2 2 2 | 6 2 1 1 | 18 58 | 6508 | 0.008646 | | 3 2 2 2 | 8 2 1 1 | 20 58 | 6510 | -0.010848 | | 3 2 2 2 | 10 2 1 1 | 22 58 | 6512 | 0.012452 | | 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | -0.015936 | | 3 2 2 2 | 1 3 1 1 | 13 59 | 6545 | -0.012395 | | 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | -0.014595 | | 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | 0.017375 | | 3 2 2 2 | 4 3 1 1 | 16 59 | 6548 | 0.008690 | | 3 2 2 2 | 1 8 1 1 | 13 64 | 6755 | -0.009623 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.013165 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.019747 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.015006 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.010066 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | 0.012066 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.018798 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.012055 | | 2 2 3 2 | 2 2 1 1 | 29 58 | 6519 | -0.010675 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.012585 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.029141 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.029215 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.029811 | | 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.014389 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.022173 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.026817 | | 2 2 3 2 | 7 7 1 1 | 34 63 | 6734 | -0.012487 | | 2 2 3 2 | 9 7 1 1 | 36 63 | 6736 | 0.011790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.195385 Printed all double excitations greater than 0.008543 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 15458 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3532658546 9.6128528987 2 0.3579120737 9.7392829497 3 0.4367136224 11.8835821693 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.831748387082186 @@ 4 2 -106.827102168059398 @@ 4 3 -106.748300619299229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6027 % Double Excitation Contribution (+/-): 0.3150 % / 1.0823 % ||T1||/||T2|| : 8.4004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.576175 | | 2 3 | 2 1 | 29 | | -0.354886 | | 3 2 | 1 1 | 13 | | 0.576174 | | 3 2 | 2 1 | 14 | | -0.354887 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006595 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006595 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007069 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007181 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007181 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007069 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.009453 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.013786 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.018324 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.006582 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.010740 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.010986 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.005381 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.008957 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.010496 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.010135 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.011908 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.007117 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.008104 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.007361 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.008438 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.005740 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.007145 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.006362 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.007737 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.007391 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.008567 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.007024 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.012211 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.011765 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.015121 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.010523 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.013663 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.006474 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.007696 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.008544 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.010564 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.011634 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.014132 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.005447 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.006483 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.005249 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.004828 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.005490 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.004810 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.005566 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.007238 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.005337 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.008463 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.005738 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.009098 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.005765 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.007143 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.006409 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.007890 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.005631 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.004967 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.006275 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | -0.004784 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.008201 | | 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | 0.005245 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.005631 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.004967 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.006275 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | -0.004784 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.008201 | | 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | 0.005245 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.008251 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.015088 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.018687 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.017230 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.004832 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.008931 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.010135 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.011908 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.007117 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.008104 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.007361 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.008438 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.005740 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.007145 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.006362 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.007737 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.015088 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.018687 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.017230 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.009453 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.013786 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.018324 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.005447 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.006483 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.005249 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.004828 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.005490 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.008931 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.010740 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.010986 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.005381 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.008957 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.010496 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.007391 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.008567 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.006582 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.004832 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.004810 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.005566 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.012211 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.015121 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.013663 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.007696 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.010564 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.014132 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.008251 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.007024 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.007238 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.008463 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.009098 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.007143 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.007890 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.011765 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.005338 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.010523 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.005738 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.006474 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.008544 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.005765 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011634 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.006409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.198598 Printed all double excitations greater than 0.004728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5236 % Double Excitation Contribution (+/-): 0.3295 % / 1.1469 % ||T1||/||T2|| : 8.1690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.591476 | | 2 3 | 2 1 | 29 | | -0.340312 | | 3 2 | 1 1 | 13 | | -0.591475 | | 3 2 | 2 1 | 14 | | 0.340311 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006794 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006794 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007294 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007294 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007294 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007294 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.009752 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.014225 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.018873 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.006874 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.010921 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.011038 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.005231 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.008738 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.010139 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.010373 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.012205 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.007285 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.008293 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.007521 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.008633 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.005896 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.007342 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.006529 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.007936 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.007562 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.008769 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.007550 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.012682 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.012455 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.015618 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.011114 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.014052 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.006862 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.007893 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.008966 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.010784 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.012137 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.014441 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.005124 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.006149 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.005009 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.005237 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.005304 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.007226 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.005401 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.008212 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.005898 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.008908 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.005878 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.006798 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.006340 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.007418 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.005785 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.005102 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.006451 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | -0.004907 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.008416 | | 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | 0.005376 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.005785 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.005102 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.006451 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | 0.004907 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.008416 | | 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | -0.005376 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.009932 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.016364 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.019543 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.017968 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.006563 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.010089 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.010373 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.012205 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.007285 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.008293 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.007521 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.008634 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.005896 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.007342 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.006529 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.007936 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.016364 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.019543 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.017968 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.009752 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.014225 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.018873 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.005124 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.006149 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.005009 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.005237 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.006563 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.010089 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.010921 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.011038 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.005231 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.008738 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.010139 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.007562 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.008769 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.006874 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.005304 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.012682 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.015618 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.014052 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.007893 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.010784 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.014441 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.009932 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.007550 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.007226 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.008212 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.008908 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.006798 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.007418 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.012455 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.005401 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.011114 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.005898 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.006862 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.008966 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.005878 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.012137 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.006340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.198518 Printed all double excitations greater than 0.004860 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5207 % Double Excitation Contribution (+/-): 0.3579 % / 1.1213 % ||T1||/||T2|| : 8.1610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.385944 | | 2 3 | 2 1 | 29 | | 0.555231 | | 3 2 | 1 1 | 13 | | 0.385950 | | 3 2 | 2 1 | 14 | | 0.555242 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | -0.006346 | | 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | 0.006346 | | 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.006791 | | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | 0.006947 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | -0.006947 | | 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.006791 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.006677 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.008964 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.012931 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.017739 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.016674 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.008781 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.013630 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.017197 | | 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | -0.004899 | | 4 1 1 1 | 6 5 1 2 | 6 33 | (-) 5446 | -0.005342 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.007488 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.008659 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.005242 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.005476 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.005714 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.005603 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.005593 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.013317 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.009095 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.009544 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.010716 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.008936 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.008867 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.005447 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.005437 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.006687 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.008450 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.010140 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.009235 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.010892 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.006834 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.008011 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.007300 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.008374 | | 3 1 2 1 | 13 28 1 1 | 25 28 | (-) 5255 | 0.006106 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.005838 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.007190 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.007357 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.008568 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.008336 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.010894 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.011675 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.014222 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.008252 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.013425 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.006009 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.007026 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.008524 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.010671 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.010690 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.013141 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.005703 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.005703 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.005558 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.010962 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.013088 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.011460 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | 0.005338 | | 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | -0.006082 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.007833 | | 2 1 3 1 | 14 27 1 1 | 41 27 | (-) 5229 | 0.005238 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.009519 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.013783 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.007488 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.008659 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.005242 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.005475 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.005714 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.005603 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.010962 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.013088 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.011460 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.006677 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.008964 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.012931 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.009235 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.010892 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.006834 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.008010 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.007300 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.008373 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.009519 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.013783 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.017738 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.016673 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.008781 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.013630 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.017197 | | 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | -0.004899 | | 4 2 1 2 | 3 8 2 1 | 9 64 | (-) 6751 | -0.005342 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.005593 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | 0.005338 | | 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | -0.006082 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.007833 | | 3 2 2 2 | 1 3 1 1 | 13 59 | (-) 6545 | 0.006106 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.005838 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.007190 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.007357 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.008568 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.009095 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.010716 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.008867 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.005446 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.006687 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.010140 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.005558 | | 2 2 3 2 | 2 2 1 1 | 29 58 | (-) 6519 | 0.005238 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013317 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.008336 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.010893 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.014222 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.013425 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.007026 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.010671 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.013140 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.009544 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.011675 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.008936 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.008251 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.006009 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.005437 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.008524 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.008449 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.010690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.198515 Printed all double excitations greater than 0.004865 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 86 Number of t2 amplitudes : 8804 Total number of amplitudes in ccsd : 8890 Iter. 1: Coupled cluster RSTAR energy : -107.1850142417169849 Iter. 1: Coupled cluster CC3 energy : -107.1933291055771207 Iter. 2: Coupled cluster CC3 energy : -107.1928496829821285 Iter. 3: Coupled cluster CC3 energy : -107.1929447014744028 Iter. 4: Coupled cluster CC3 energy : -107.1929936023931589 Iter. 5: Coupled cluster CC3 energy : -107.1929964196581295 Iter. 6: Coupled cluster CC3 energy : -107.1929924878218401 Iter. 7: Coupled cluster CC3 energy : -107.1929928018919327 Iter. 8: Coupled cluster CC3 energy : -107.1929930836416958 Iter. 9: Coupled cluster CC3 energy : -107.1929930243958893 Iter. 10: Coupled cluster CC3 energy : -107.1929930420029109 Iter. 11: Coupled cluster CC3 energy : -107.1929930450727255 CC3 energy converged to within 0.10D-07 is -107.192993045073 Final 2-norm of the CC vector function: 2.42225762D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9128539415 Total RSTAR energy: -107.1850142417 Total CC3 energy: -107.1929930451 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8890 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.362774 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2775057504 7.5513155934 2 0.3572258172 9.7206089622 3 0.3609395880 9.8216658057 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.915487294718275 @@ 1 2 -106.835767227847498 @@ 1 3 -106.832053457071396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6436 % Double Excitation Contribution : 8.3564 % ||T1||/||T2|| : 3.3116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.814798 | | 1 1 | 2 2 | 30 | | 0.326321 | | 1 1 | 3 2 | 31 | | 0.287026 | | 1 1 | 4 2 | 32 | | -0.216540 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.064935 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.067130 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.069733 | | 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.066041 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.067130 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.069733 | | 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.066041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.191461 Printed all double excitations greater than 0.057815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8845 % Double Excitation Contribution : 7.1155 % ||T1||/||T2|| : 3.6130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | -0.573479 | | 2 2 | 2 1 | 58 | | 0.332406 | | 3 3 | 1 1 | 72 | | 0.573479 | | 3 3 | 2 1 | 73 | | -0.332406 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.062572 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.057543 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.062572 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.057543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.192753 Printed all double excitations greater than 0.053350 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1334 % Double Excitation Contribution : 7.8666 % ||T1||/||T2|| : 3.4223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.259419 | | 1 1 | 2 2 | 30 | | -0.772452 | | 1 1 | 3 2 | 31 | | 0.343787 | | 1 1 | 4 2 | 32 | | 0.197337 | | 1 1 | 6 2 | 34 | | -0.214465 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.070574 | | 2 1 2 1 | 3 2 1 2 | 59 30 | 1741 | 0.066595 | | 3 1 3 1 | 3 2 1 2 | 74 30 | 2731 | 0.066595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.191972 Printed all double excitations greater than 0.056095 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= 0.360940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277511 7.551450 2 0.357227 9.720629 3 0.360942 9.821742 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.832050664629108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6491 % Double Excitation Contribution : 8.3509 % ||T1||/||T2|| : 3.3128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.814817 | | 1 1 | 2 2 | 30 | | 0.326345 | | 1 1 | 3 2 | 31 | | 0.287042 | | 1 1 | 4 2 | 32 | | -0.216537 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.064902 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.067091 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.069699 | | 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.066014 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.067091 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.069699 | | 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.066014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.191467 Printed all double excitations greater than 0.057796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8880 % Double Excitation Contribution : 7.1120 % ||T1||/||T2|| : 3.6140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | -0.573505 | | 2 2 | 2 1 | 58 | | 0.332386 | | 3 3 | 1 1 | 72 | | 0.573505 | | 3 3 | 2 1 | 73 | | -0.332386 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.062548 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.057527 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.062548 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.057527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.192757 Printed all double excitations greater than 0.053337 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1381 % Double Excitation Contribution : 7.8619 % ||T1||/||T2|| : 3.4234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.259456 | | 1 1 | 2 2 | 30 | | -0.772469 | | 1 1 | 3 2 | 31 | | 0.343789 | | 1 1 | 4 2 | 32 | | 0.197340 | | 1 1 | 6 2 | 34 | | -0.214463 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.070547 | | 2 1 2 1 | 3 2 1 2 | 59 30 | 1741 | 0.066566 | | 3 1 3 1 | 3 2 1 2 | 74 30 | 2731 | 0.066566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.191977 Printed all double excitations greater than 0.056078 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= 0.357227 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277517 7.551634 2 0.357227 9.720640 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.835766072389632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6607 % Double Excitation Contribution : 8.3393 % ||T1||/||T2|| : 3.3153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.814877 | | 1 1 | 2 2 | 30 | | 0.326361 | | 1 1 | 3 2 | 31 | | 0.287061 | | 1 1 | 4 2 | 32 | | -0.216531 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.064839 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.067005 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.069629 | | 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.065958 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.067005 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.069629 | | 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.065958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.191479 Printed all double excitations greater than 0.057756 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8943 % Double Excitation Contribution : 7.1057 % ||T1||/||T2|| : 3.6157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | -0.573539 | | 2 2 | 2 1 | 58 | | 0.332377 | | 3 3 | 1 1 | 72 | | 0.573539 | | 3 3 | 2 1 | 73 | | -0.332377 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.062500 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.057496 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.062500 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.057496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.192763 Printed all double excitations greater than 0.053313 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.277517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277639 7.554945 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.277639 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277639 7.554953 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 -106.915353609498894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8877 % Double Excitation Contribution : 8.1123 % ||T1||/||T2|| : 3.3655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.815764 | | 1 1 | 2 2 | 30 | | 0.327002 | | 1 1 | 3 2 | 31 | | 0.287213 | | 1 1 | 4 2 | 32 | | -0.217077 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.063609 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.065208 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.068178 | | 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.064789 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.065208 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.068178 | | 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.064789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.191716 Printed all double excitations greater than 0.056964 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 17694 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.359138 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2760972922 7.5129894984 2 0.3480569494 9.4711113771 3 0.3579381336 9.7399920758 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.916895752835458 @@ 1 2 -106.844936095671542 @@ 1 3 -106.835054911509744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6819 % Double Excitation Contribution (+/-): 1.1442 % / 2.1739 % ||T1||/||T2|| : 5.3980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.829495 | | 1 1 | 2 2 | 30 | | 0.344488 | | 1 1 | 3 2 | 31 | | 0.291161 | | 1 1 | 4 2 | 32 | | -0.231989 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 1 | 34 1 | (+) 562 | 0.007766 | | 1 1 1 1 | 8 1 2 1 | 36 1 | (+) 631 | -0.007328 | | 1 1 1 1 | 13 1 2 1 | 41 1 | (+) 821 | 0.011287 | | 1 1 1 1 | 16 1 2 1 | 44 1 | (-) 947 | 0.009586 | | 1 1 1 1 | 1 4 2 1 | 29 4 | (-) 410 | -0.008540 | | 1 1 1 1 | 1 6 2 1 | 29 6 | (-) 412 | 0.010710 | | 1 1 1 1 | 1 8 2 1 | 29 8 | (-) 414 | -0.011939 | | 1 1 1 1 | 1 13 2 1 | 29 13 | (-) 419 | 0.011868 | | 1 1 1 1 | 1 15 2 1 | 29 15 | (-) 421 | 0.008544 | | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.010290 | | 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | -0.010256 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.032651 | | 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | -0.021638 | | 1 1 1 1 | 10 1 2 2 | 38 29 | (-) 732 | 0.009295 | | 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.022937 | | 1 1 1 1 | 13 1 2 2 | 41 29 | (-) 849 | -0.014898 | | 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | -0.015191 | | 1 1 1 1 | 15 1 2 2 | 43 29 | (-) 932 | 0.019978 | | 1 1 1 1 | 16 1 2 2 | 44 29 | (-) 975 | 0.009863 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.012294 | | 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | -0.009090 | | 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | 0.008971 | | 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | 0.008080 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.010721 | | 1 1 1 1 | 8 3 2 2 | 36 31 | (-) 661 | -0.007776 | | 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.008856 | | 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | 0.007852 | | 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | 0.008664 | | 2 1 2 1 | 10 1 1 1 | 66 1 | (-) 2146 | 0.010194 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.018843 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.021172 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.030485 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.034497 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.031407 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.035509 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.029521 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.033779 | | 2 1 2 1 | 7 1 1 2 | 63 29 | (+) 1982 | -0.011766 | | 2 1 2 1 | 7 1 1 2 | 63 29 | (-) 1982 | -0.015105 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | 0.018496 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | 0.021761 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.018811 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.022637 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | -0.008417 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | 0.010643 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.013560 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | -0.012150 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | -0.014407 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | -0.010632 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | -0.013163 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | 0.008567 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | 0.007865 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | 0.009530 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | 0.010888 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.012564 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | -0.009801 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | -0.011336 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | -0.011599 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | -0.013284 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | 0.007851 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | 0.008942 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.008521 | | 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | 0.008920 | | 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | 0.008768 | | 3 1 3 1 | 10 1 1 1 | 81 1 | (-) 3241 | 0.010194 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.018843 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.021172 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.030485 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.034497 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.031407 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.035509 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.029521 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.033779 | | 3 1 3 1 | 7 1 1 2 | 78 29 | (+) 3032 | -0.011766 | | 3 1 3 1 | 7 1 1 2 | 78 29 | (-) 3032 | -0.015105 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | 0.018496 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | 0.021761 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.018811 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.022637 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | -0.008417 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | 0.010643 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.013560 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | -0.012150 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | -0.014407 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | -0.010632 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | -0.013163 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | 0.008567 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | 0.007865 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | 0.009530 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | 0.010888 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.012564 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | -0.009801 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | -0.011336 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | -0.011599 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | -0.013284 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | 0.007851 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | 0.008942 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.008521 | | 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | 0.008920 | | 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | 0.008768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.196654 Printed all double excitations greater than 0.007286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8009 % Double Excitation Contribution (+/-): 0.9425 % / 1.2566 % ||T1||/||T2|| : 6.6688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | 0.547287 | | 2 2 | 2 1 | 58 | | -0.363551 | | 3 3 | 1 1 | 72 | | 0.547287 | | 3 3 | 2 1 | 73 | | -0.363551 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | 0.006245 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.006679 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.008245 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | -0.008269 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | 0.007313 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.016691 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.016756 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | 0.010140 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | -0.008465 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.010179 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.010593 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.006630 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.006944 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.009037 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.009913 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (+) 1693 | -0.006357 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.006705 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | -0.006559 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | 0.007843 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.007155 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.008444 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.007895 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.008809 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.006112 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | 0.006245 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | -0.006679 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.008245 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | -0.008269 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | 0.007313 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.016691 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.016756 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | 0.010140 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | -0.008465 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.010179 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.010593 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.006630 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.006944 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.009037 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.009913 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (+) 2668 | -0.006357 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.006705 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | -0.006559 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | 0.007843 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.007155 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.008444 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.007895 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.008809 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | 0.006112 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.013801 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.022063 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.020009 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.010279 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | 0.014995 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.018839 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.010400 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.010716 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.006215 | | 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | -0.010138 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.011426 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.022988 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.025157 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.012219 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.021938 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.019168 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.018768 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.016905 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.007584 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.008503 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | 0.010360 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | 0.011794 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.012400 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.014672 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.025157 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.012219 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.023125 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.014892 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.008888 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.014919 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.009059 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | -0.007692 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | -0.008070 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007288 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.008677 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.021938 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.019168 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.014892 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.008888 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.008809 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.018768 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.016905 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.014919 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.009059 | | 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.007741 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.007584 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.008503 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | 0.010360 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | -0.011794 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | -0.007692 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | 0.008070 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.012400 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.014672 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007288 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.008677 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.013801 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.022063 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.020009 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.010279 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | 0.014995 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.018839 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.010400 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.010716 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.006215 | | 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | -0.010138 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.011426 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006616 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007236 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.007236 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006616 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007236 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9387 Printed all single excitations greater than 0.197789 Printed all double excitations greater than 0.005932 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9601 % Double Excitation Contribution (+/-): 1.0440 % / 1.9959 % ||T1||/||T2|| : 5.6477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.281133 | | 1 1 | 2 2 | 30 | | -0.785082 | | 1 1 | 3 2 | 31 | | 0.365413 | | 1 1 | 4 2 | 32 | | 0.211743 | | 1 1 | 6 2 | 34 | | -0.251132 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 2 2 1 | 41 2 | (+) 822 | -0.010626 | | 1 1 1 1 | 16 2 2 1 | 44 2 | (-) 948 | -0.009319 | | 1 1 1 1 | 2 4 2 1 | 30 4 | (-) 439 | 0.007767 | | 1 1 1 1 | 2 6 2 1 | 30 6 | (-) 441 | -0.009994 | | 1 1 1 1 | 2 8 2 1 | 30 8 | (-) 443 | 0.010649 | | 1 1 1 1 | 2 13 2 1 | 30 13 | (-) 448 | -0.011335 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.011869 | | 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | -0.007584 | | 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.008126 | | 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | 0.010652 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.029603 | | 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | 0.019025 | | 1 1 1 1 | 10 2 2 2 | 38 30 | (-) 733 | -0.010039 | | 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | -0.019768 | | 1 1 1 1 | 13 2 2 2 | 41 30 | (-) 850 | 0.017823 | | 1 1 1 1 | 14 2 2 2 | 42 30 | (-) 891 | 0.015290 | | 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | -0.017308 | | 1 1 1 1 | 16 2 2 2 | 44 30 | (-) 976 | -0.007775 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.013135 | | 1 1 1 1 | 8 3 2 2 | 36 31 | (-) 661 | -0.009099 | | 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.009644 | | 1 1 1 1 | 13 3 2 2 | 41 31 | (-) 851 | -0.007299 | | 1 1 1 1 | 14 3 2 2 | 42 31 | (-) 892 | -0.007033 | | 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | 0.008473 | | 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | -0.009317 | | 2 1 2 1 | 10 2 1 1 | 66 2 | (-) 2147 | -0.009621 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.008004 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.007309 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.012059 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.012267 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.012463 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.012219 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.011331 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.012010 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | 0.007547 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.007639 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | 0.015779 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | 0.019539 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | -0.025836 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | -0.029481 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | 0.029370 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | 0.034350 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | 0.023334 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | 0.027147 | | 2 1 2 1 | 7 2 1 2 | 63 30 | (+) 1983 | 0.012146 | | 2 1 2 1 | 7 2 1 2 | 63 30 | (-) 1983 | 0.015397 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | -0.013826 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | -0.017263 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | -0.019674 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | -0.023086 | | 2 1 2 1 | 1 3 1 2 | 57 31 | (+) 1627 | -0.008118 | | 2 1 2 1 | 1 3 1 2 | 57 31 | (-) 1627 | -0.008937 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | 0.012883 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.014049 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | -0.014398 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | -0.015493 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | -0.012114 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | -0.013459 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | 0.007389 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | 0.008623 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (+) 2111 | 0.008883 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | 0.010341 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | 0.007211 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | 0.007115 | | 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | -0.008465 | | 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | -0.007572 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.007134 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | -0.007990 | | 2 1 2 1 | 3 6 1 2 | 59 34 | (-) 1745 | 0.009920 | | 2 1 2 1 | 9 6 1 2 | 65 34 | (-) 2114 | -0.007624 | | 3 1 3 1 | 10 2 1 1 | 81 2 | (-) 3242 | -0.009621 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.008004 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.007309 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.012059 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.012267 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.012463 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.012219 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.011331 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.012010 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | 0.007547 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.007639 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | 0.015779 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | 0.019539 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | -0.025836 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | -0.029481 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | 0.029370 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | 0.034350 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | 0.023334 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | 0.027147 | | 3 1 3 1 | 7 2 1 2 | 78 30 | (+) 3033 | 0.012146 | | 3 1 3 1 | 7 2 1 2 | 78 30 | (-) 3033 | 0.015397 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | -0.013826 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | -0.017263 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | -0.019674 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | -0.023086 | | 3 1 3 1 | 1 3 1 2 | 72 31 | (+) 2587 | -0.008118 | | 3 1 3 1 | 1 3 1 2 | 72 31 | (-) 2587 | -0.008937 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | 0.012883 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.014049 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | -0.014398 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | -0.015493 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | -0.012114 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | -0.013459 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | 0.007389 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | 0.008623 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (+) 3191 | 0.008883 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | 0.010341 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | 0.007211 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | 0.007115 | | 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | -0.008465 | | 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | -0.007572 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.007134 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | -0.007990 | | 3 1 3 1 | 3 6 1 2 | 74 34 | (-) 2735 | 0.009920 | | 3 1 3 1 | 9 6 1 2 | 80 34 | (-) 3194 | -0.007624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.196937 Printed all double excitations greater than 0.006974 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= 0.357938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276083 7.512607 2 0.348048 9.470861 3 0.357925 9.739639 Converged root to diff. 0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.835067901817922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6819 % Double Excitation Contribution (+/-): 1.1442 % / 2.1739 % ||T1||/||T2|| : 5.3980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.829497 | | 1 1 | 2 2 | 30 | | 0.344482 | | 1 1 | 3 2 | 31 | | 0.291163 | | 1 1 | 4 2 | 32 | | -0.231988 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 1 | 34 1 | (+) 562 | 0.007766 | | 1 1 1 1 | 8 1 2 1 | 36 1 | (+) 631 | -0.007328 | | 1 1 1 1 | 13 1 2 1 | 41 1 | (+) 821 | 0.011287 | | 1 1 1 1 | 16 1 2 1 | 44 1 | (-) 947 | 0.009586 | | 1 1 1 1 | 1 4 2 1 | 29 4 | (-) 410 | -0.008540 | | 1 1 1 1 | 1 6 2 1 | 29 6 | (-) 412 | 0.010710 | | 1 1 1 1 | 1 8 2 1 | 29 8 | (-) 414 | -0.011939 | | 1 1 1 1 | 1 13 2 1 | 29 13 | (-) 419 | 0.011868 | | 1 1 1 1 | 1 15 2 1 | 29 15 | (-) 421 | 0.008544 | | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.010290 | | 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | -0.010256 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.032651 | | 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | -0.021638 | | 1 1 1 1 | 10 1 2 2 | 38 29 | (-) 732 | 0.009295 | | 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.022937 | | 1 1 1 1 | 13 1 2 2 | 41 29 | (-) 849 | -0.014898 | | 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | -0.015191 | | 1 1 1 1 | 15 1 2 2 | 43 29 | (-) 932 | 0.019978 | | 1 1 1 1 | 16 1 2 2 | 44 29 | (-) 975 | 0.009863 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.012294 | | 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | -0.009090 | | 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | 0.008971 | | 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | 0.008079 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.010721 | | 1 1 1 1 | 8 3 2 2 | 36 31 | (-) 661 | -0.007776 | | 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.008856 | | 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | 0.007852 | | 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | 0.008664 | | 2 1 2 1 | 10 1 1 1 | 66 1 | (-) 2146 | 0.010194 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.018843 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.021172 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.030485 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.034498 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.031407 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.035509 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.029521 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.033779 | | 2 1 2 1 | 7 1 1 2 | 63 29 | (+) 1982 | -0.011766 | | 2 1 2 1 | 7 1 1 2 | 63 29 | (-) 1982 | -0.015105 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | 0.018497 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | 0.021761 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.018811 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.022637 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | -0.008417 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | 0.010643 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.013560 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | -0.012149 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | -0.014407 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | -0.010632 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | -0.013162 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | 0.008567 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | 0.007864 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | 0.009530 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | 0.010888 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.012564 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | -0.009801 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | -0.011336 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | -0.011599 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | -0.013284 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | 0.007851 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | 0.008942 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.008521 | | 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | 0.008920 | | 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | 0.008768 | | 3 1 3 1 | 10 1 1 1 | 81 1 | (-) 3241 | 0.010194 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.018843 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.021172 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.030485 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.034498 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.031407 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.035509 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.029521 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.033779 | | 3 1 3 1 | 7 1 1 2 | 78 29 | (+) 3032 | -0.011766 | | 3 1 3 1 | 7 1 1 2 | 78 29 | (-) 3032 | -0.015105 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | 0.018497 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | 0.021761 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.018811 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.022637 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | -0.008417 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | 0.010643 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.013560 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | -0.012149 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | -0.014407 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | -0.010632 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | -0.013162 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | 0.008567 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | 0.007864 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | 0.009530 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | 0.010888 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.012564 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | -0.009801 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | -0.011336 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | -0.011599 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | -0.013284 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | 0.007851 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | 0.008942 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.008521 | | 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | 0.008920 | | 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | 0.008768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.196654 Printed all double excitations greater than 0.007286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8009 % Double Excitation Contribution (+/-): 0.9425 % / 1.2566 % ||T1||/||T2|| : 6.6688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | 0.547283 | | 2 2 | 2 1 | 58 | | -0.363548 | | 3 3 | 1 1 | 72 | | 0.547283 | | 3 3 | 2 1 | 73 | | -0.363548 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | 0.006245 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.006679 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.008244 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | -0.008270 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | 0.007315 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.016691 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.016756 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | 0.010140 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | -0.008464 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.010178 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.010593 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.006630 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.006944 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.009037 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.009913 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (+) 1693 | -0.006357 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.006705 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | -0.006559 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | 0.007843 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.007155 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.008444 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.007895 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.008809 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.006112 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | 0.006245 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | -0.006679 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.008244 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | -0.008270 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | 0.007315 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.016691 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.016756 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | 0.010140 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | -0.008464 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.010178 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.010593 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.006630 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.006944 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.009037 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.009913 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (+) 2668 | -0.006357 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.006705 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | -0.006559 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | 0.007843 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.007155 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.008444 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.007895 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.008809 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | 0.006112 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.013801 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.022063 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.020009 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.010279 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | 0.014995 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.018838 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.010400 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.010716 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.006215 | | 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | -0.010138 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.011426 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.022988 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.025157 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.012219 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.021937 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.019167 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.018768 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.016905 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.007584 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.008503 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | 0.010360 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | 0.011794 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.012400 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.014671 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.025157 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.012219 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.023125 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.014892 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.008887 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.014919 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.009059 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | -0.007692 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | -0.008070 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007288 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.008677 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.021937 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.019167 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.014892 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.008887 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.008809 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.018768 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.016905 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.014919 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.009059 | | 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.007741 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.007584 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.008503 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | 0.010360 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | -0.011794 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | -0.007692 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | 0.008070 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.012400 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.014671 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007288 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.008677 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.013801 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.022063 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.020009 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.010279 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | 0.014995 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.018838 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.010400 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.010716 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.006215 | | 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | -0.010138 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.011426 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006616 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007236 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.007236 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006616 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007236 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9387 Printed all single excitations greater than 0.197789 Printed all double excitations greater than 0.005932 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9601 % Double Excitation Contribution (+/-): 1.0440 % / 1.9959 % ||T1||/||T2|| : 5.6477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.281124 | | 1 1 | 2 2 | 30 | | -0.785080 | | 1 1 | 3 2 | 31 | | 0.365407 | | 1 1 | 4 2 | 32 | | 0.211745 | | 1 1 | 6 2 | 34 | | -0.251130 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 2 2 1 | 41 2 | (+) 822 | -0.010626 | | 1 1 1 1 | 16 2 2 1 | 44 2 | (-) 948 | -0.009319 | | 1 1 1 1 | 2 4 2 1 | 30 4 | (-) 439 | 0.007767 | | 1 1 1 1 | 2 6 2 1 | 30 6 | (-) 441 | -0.009994 | | 1 1 1 1 | 2 8 2 1 | 30 8 | (-) 443 | 0.010649 | | 1 1 1 1 | 2 13 2 1 | 30 13 | (-) 448 | -0.011335 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.011868 | | 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | -0.007583 | | 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.008126 | | 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | 0.010652 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.029603 | | 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | 0.019025 | | 1 1 1 1 | 10 2 2 2 | 38 30 | (-) 733 | -0.010039 | | 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | -0.019768 | | 1 1 1 1 | 13 2 2 2 | 41 30 | (-) 850 | 0.017823 | | 1 1 1 1 | 14 2 2 2 | 42 30 | (-) 891 | 0.015290 | | 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | -0.017308 | | 1 1 1 1 | 16 2 2 2 | 44 30 | (-) 976 | -0.007775 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.013135 | | 1 1 1 1 | 8 3 2 2 | 36 31 | (-) 661 | -0.009098 | | 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.009644 | | 1 1 1 1 | 13 3 2 2 | 41 31 | (-) 851 | -0.007299 | | 1 1 1 1 | 14 3 2 2 | 42 31 | (-) 892 | -0.007033 | | 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | 0.008473 | | 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | -0.009317 | | 2 1 2 1 | 10 2 1 1 | 66 2 | (-) 2147 | -0.009621 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.008004 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.007309 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.012059 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.012266 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.012462 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.012218 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.011330 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.012010 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | 0.007547 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.007639 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | 0.015778 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | 0.019539 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | -0.025836 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | -0.029481 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | 0.029370 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | 0.034350 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | 0.023334 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | 0.027147 | | 2 1 2 1 | 7 2 1 2 | 63 30 | (+) 1983 | 0.012146 | | 2 1 2 1 | 7 2 1 2 | 63 30 | (-) 1983 | 0.015397 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | -0.013826 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | -0.017263 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | -0.019674 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | -0.023086 | | 2 1 2 1 | 1 3 1 2 | 57 31 | (+) 1627 | -0.008117 | | 2 1 2 1 | 1 3 1 2 | 57 31 | (-) 1627 | -0.008937 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | 0.012883 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.014049 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | -0.014398 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | -0.015492 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | -0.012113 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | -0.013459 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | 0.007389 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | 0.008623 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (+) 2111 | 0.008883 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | 0.010341 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | 0.007211 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | 0.007115 | | 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | -0.008465 | | 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | -0.007572 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.007135 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | -0.007990 | | 2 1 2 1 | 3 6 1 2 | 59 34 | (-) 1745 | 0.009920 | | 2 1 2 1 | 9 6 1 2 | 65 34 | (-) 2114 | -0.007623 | | 3 1 3 1 | 10 2 1 1 | 81 2 | (-) 3242 | -0.009621 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.008004 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.007309 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.012059 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.012266 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.012462 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.012218 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.011330 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.012010 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | 0.007547 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.007639 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | 0.015778 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | 0.019539 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | -0.025836 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | -0.029481 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | 0.029370 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | 0.034350 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | 0.023334 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | 0.027147 | | 3 1 3 1 | 7 2 1 2 | 78 30 | (+) 3033 | 0.012146 | | 3 1 3 1 | 7 2 1 2 | 78 30 | (-) 3033 | 0.015397 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | -0.013826 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | -0.017263 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | -0.019674 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | -0.023086 | | 3 1 3 1 | 1 3 1 2 | 72 31 | (+) 2587 | -0.008117 | | 3 1 3 1 | 1 3 1 2 | 72 31 | (-) 2587 | -0.008937 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | 0.012883 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.014049 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | -0.014398 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | -0.015492 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | -0.012113 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | -0.013459 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | 0.007389 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | 0.008623 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (+) 3191 | 0.008883 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | 0.010341 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | 0.007211 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | 0.007115 | | 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | -0.008465 | | 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | -0.007572 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.007135 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | -0.007990 | | 3 1 3 1 | 3 6 1 2 | 74 34 | (-) 2735 | 0.009920 | | 3 1 3 1 | 9 6 1 2 | 80 34 | (-) 3194 | -0.007623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.196937 Printed all double excitations greater than 0.006974 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= 0.348048 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276113 7.513408 2 0.348050 9.470935 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.844942561715641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6980 % Double Excitation Contribution (+/-): 1.1374 % / 2.1645 % ||T1||/||T2|| : 5.4116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.829563 | | 1 1 | 2 2 | 30 | | 0.344516 | | 1 1 | 3 2 | 31 | | 0.291198 | | 1 1 | 4 2 | 32 | | -0.231998 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 1 | 34 1 | (+) 562 | 0.007756 | | 1 1 1 1 | 8 1 2 1 | 36 1 | (+) 631 | -0.007323 | | 1 1 1 1 | 13 1 2 1 | 41 1 | (+) 821 | 0.011287 | | 1 1 1 1 | 16 1 2 1 | 44 1 | (-) 947 | 0.009585 | | 1 1 1 1 | 1 4 2 1 | 29 4 | (-) 410 | -0.008529 | | 1 1 1 1 | 1 6 2 1 | 29 6 | (-) 412 | 0.010700 | | 1 1 1 1 | 1 8 2 1 | 29 8 | (-) 414 | -0.011932 | | 1 1 1 1 | 1 13 2 1 | 29 13 | (-) 419 | 0.011869 | | 1 1 1 1 | 1 15 2 1 | 29 15 | (-) 421 | 0.008547 | | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.010242 | | 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | -0.010218 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.032556 | | 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | -0.021594 | | 1 1 1 1 | 10 1 2 2 | 38 29 | (-) 732 | 0.009282 | | 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.022914 | | 1 1 1 1 | 13 1 2 2 | 41 29 | (-) 849 | -0.014890 | | 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | -0.015185 | | 1 1 1 1 | 15 1 2 2 | 43 29 | (-) 932 | 0.019974 | | 1 1 1 1 | 16 1 2 2 | 44 29 | (-) 975 | 0.009866 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.012261 | | 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | -0.009073 | | 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | 0.008963 | | 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | 0.008078 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.010690 | | 1 1 1 1 | 8 3 2 2 | 36 31 | (-) 661 | -0.007760 | | 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.008848 | | 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | 0.007849 | | 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | 0.008641 | | 2 1 2 1 | 10 1 1 1 | 66 1 | (-) 2146 | 0.010192 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.018739 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.021070 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.030344 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.034359 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.031293 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.035398 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.029432 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.033690 | | 2 1 2 1 | 7 1 1 2 | 63 29 | (+) 1982 | -0.011754 | | 2 1 2 1 | 7 1 1 2 | 63 29 | (-) 1982 | -0.015092 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | 0.018476 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | 0.021739 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.018809 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.022635 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | -0.008380 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | 0.010595 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.013510 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | -0.012109 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | -0.014368 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | -0.010601 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | -0.013131 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | 0.008559 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | 0.007862 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | 0.009529 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | 0.010845 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.012521 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | -0.009768 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | -0.011301 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | -0.011570 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | -0.013256 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | 0.007843 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | 0.008934 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.008496 | | 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | 0.008900 | | 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | 0.008752 | | 3 1 3 1 | 10 1 1 1 | 81 1 | (-) 3241 | 0.010192 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.018739 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.021070 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.030344 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.034359 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.031293 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.035398 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.029432 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.033690 | | 3 1 3 1 | 7 1 1 2 | 78 29 | (+) 3032 | -0.011754 | | 3 1 3 1 | 7 1 1 2 | 78 29 | (-) 3032 | -0.015092 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | 0.018476 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | 0.021739 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.018809 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.022635 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | -0.008380 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | 0.010595 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.013510 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | -0.012109 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | -0.014368 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | -0.010601 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | -0.013131 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | 0.008559 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | 0.007862 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | 0.009529 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | 0.010845 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.012521 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | -0.009768 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | -0.011301 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | -0.011570 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | -0.013256 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | 0.007843 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | 0.008934 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.008496 | | 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | 0.008900 | | 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | 0.008752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.196670 Printed all double excitations greater than 0.007269 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8076 % Double Excitation Contribution (+/-): 0.9390 % / 1.2534 % ||T1||/||T2|| : 6.6792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | 0.547327 | | 2 2 | 2 1 | 58 | | -0.363547 | | 3 3 | 1 1 | 72 | | 0.547327 | | 3 3 | 2 1 | 73 | | -0.363547 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | 0.006237 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.006674 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.008241 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | -0.008238 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | 0.007292 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.016646 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.016711 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | 0.010120 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | -0.008447 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.010157 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.010573 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.006619 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.006934 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.009026 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.009901 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (+) 1693 | -0.006351 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.006698 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | -0.006555 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | 0.007839 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.007151 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.008439 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.007891 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.008805 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.006110 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | 0.006237 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | -0.006674 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.008241 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | -0.008238 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | 0.007292 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.016646 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.016711 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | 0.010120 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | -0.008447 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.010157 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.010573 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.006619 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.006934 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.009026 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.009901 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (+) 2668 | -0.006351 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.006698 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | -0.006555 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | 0.007839 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.007151 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.008439 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.007891 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.008805 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | 0.006110 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.013762 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.022016 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.019979 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.010272 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | 0.014986 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.018833 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.010380 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.010700 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.006211 | | 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | -0.010131 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.011423 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.022907 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.025084 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.012182 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.021886 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.019119 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.018732 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.016873 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.007577 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.008496 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | 0.010353 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | 0.011787 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.012396 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.014667 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.025084 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.012182 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.023072 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.014868 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.008868 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.014896 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.009044 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | -0.007688 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | -0.008064 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007286 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.008674 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.021886 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.019119 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.014868 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.008868 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.008802 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.018732 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.016873 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.014896 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.009044 | | 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.007735 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.007577 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.008496 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | 0.010353 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | -0.011787 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | -0.007688 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | 0.008064 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.012396 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.014667 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007286 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.008674 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.013762 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.022016 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.019979 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.010272 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | 0.014986 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.018833 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.010380 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.010700 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.006211 | | 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | -0.010131 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.011423 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006614 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007234 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.007234 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006614 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007234 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9387 Printed all single excitations greater than 0.197795 Printed all double excitations greater than 0.005923 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.276113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276216 7.516222 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.276216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276217 7.516253 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.916775822578231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7959 % Double Excitation Contribution (+/-): 1.0955 % / 2.1086 % ||T1||/||T2|| : 5.4964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.829850 | | 1 1 | 2 2 | 30 | | 0.344922 | | 1 1 | 3 2 | 31 | | 0.291179 | | 1 1 | 4 2 | 32 | | -0.232347 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 1 | 34 1 | (+) 562 | 0.007701 | | 1 1 1 1 | 8 1 2 1 | 36 1 | (+) 631 | -0.007281 | | 1 1 1 1 | 13 1 2 1 | 41 1 | (+) 821 | 0.011280 | | 1 1 1 1 | 16 1 2 1 | 44 1 | (-) 947 | 0.009568 | | 1 1 1 1 | 1 4 2 1 | 29 4 | (-) 410 | -0.008462 | | 1 1 1 1 | 1 6 2 1 | 29 6 | (-) 412 | 0.010631 | | 1 1 1 1 | 1 8 2 1 | 29 8 | (-) 414 | -0.011883 | | 1 1 1 1 | 1 13 2 1 | 29 13 | (-) 419 | 0.011865 | | 1 1 1 1 | 1 15 2 1 | 29 15 | (-) 421 | 0.008556 | | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.009962 | | 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | -0.010011 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.031984 | | 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | -0.021350 | | 1 1 1 1 | 10 1 2 2 | 38 29 | (-) 732 | 0.009211 | | 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.022762 | | 1 1 1 1 | 13 1 2 2 | 41 29 | (-) 849 | -0.014843 | | 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | -0.015150 | | 1 1 1 1 | 15 1 2 2 | 43 29 | (-) 932 | 0.019954 | | 1 1 1 1 | 16 1 2 2 | 44 29 | (-) 975 | 0.009878 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.012074 | | 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | -0.008977 | | 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | 0.008917 | | 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | 0.008074 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.010500 | | 1 1 1 1 | 8 3 2 2 | 36 31 | (-) 661 | -0.007679 | | 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.008786 | | 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | 0.007837 | | 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | 0.008528 | | 2 1 2 1 | 10 1 1 1 | 66 1 | (-) 2146 | 0.010178 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.018095 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.020461 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.029468 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.033530 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.030600 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.034726 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.028860 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.033144 | | 2 1 2 1 | 7 1 1 2 | 63 29 | (+) 1982 | -0.011670 | | 2 1 2 1 | 7 1 1 2 | 63 29 | (-) 1982 | -0.015004 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | 0.018330 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | 0.021597 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.018773 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.022606 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | -0.008160 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | 0.010291 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.013215 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | -0.011865 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | -0.014137 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | -0.010406 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | -0.012944 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | 0.008516 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | 0.007852 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | 0.009525 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | 0.010554 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.012248 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | -0.009545 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | -0.011082 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | -0.011371 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | -0.013070 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | 0.007782 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | 0.008875 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.008334 | | 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | 0.008783 | | 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | 0.008653 | | 3 1 3 1 | 10 1 1 1 | 81 1 | (-) 3241 | 0.010178 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.018095 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.020461 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.029468 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.033530 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.030600 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.034726 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.028860 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.033144 | | 3 1 3 1 | 7 1 1 2 | 78 29 | (+) 3032 | -0.011670 | | 3 1 3 1 | 7 1 1 2 | 78 29 | (-) 3032 | -0.015004 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | 0.018330 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | 0.021597 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.018773 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.022606 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | -0.008160 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | 0.010291 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.013215 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | -0.011865 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | -0.014137 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | -0.010406 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | -0.012944 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | 0.008516 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | 0.007852 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | 0.009525 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | 0.010554 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.012248 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | -0.009545 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | -0.011082 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | -0.011371 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | -0.013070 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | 0.007782 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | 0.008875 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.008334 | | 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | 0.008783 | | 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | 0.008653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.196770 Printed all double excitations greater than 0.007160 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.372266 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2895025771 7.8777658547 2 0.3475207842 9.4565215790 3 0.3724161704 10.1339594990 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.903490467991659 @@ 2 2 -106.845472260900806 @@ 2 3 -106.820576874664809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0854 % Double Excitation Contribution : 7.9146 % ||T1||/||T2|| : 3.4110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.819708 | | 1 2 | 2 1 | 32 | | 0.331548 | | 1 2 | 3 1 | 33 | | 0.275267 | | 1 2 | 4 1 | 34 | | -0.221936 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.072361 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.076348 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.073296 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.063418 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.065698 | | 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.062491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.191922 Printed all double excitations greater than 0.056266 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1000 % Double Excitation Contribution : 7.9000 % ||T1||/||T2|| : 3.4144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.805885 | | 2 1 | 2 2 | 17 | | -0.469864 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.064746 | | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.070168 | | 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.061320 | | 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.062907 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.069003 | | 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.060215 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.064766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.191937 Printed all double excitations greater than 0.056214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5964 % Double Excitation Contribution : 7.4036 % ||T1||/||T2|| : 3.5365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | -0.272498 | | 1 2 | 2 1 | 32 | | 0.792671 | | 1 2 | 3 1 | 33 | | -0.354025 | | 1 2 | 4 1 | 34 | | -0.208856 | | 1 2 | 6 1 | 36 | | 0.213686 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 15 1 2 | 12 43 | 2700 | -0.055807 | | 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.062620 | | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.076427 | | 1 1 2 1 | 8 15 1 2 | 38 43 | 2726 | -0.061630 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.057430 | | 1 1 2 1 | 21 15 1 2 | 51 43 | 2739 | 0.054967 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.064745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.192454 Printed all double excitations greater than 0.054419 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= 0.372416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289503 7.877772 2 0.347521 9.456530 3 0.372416 10.133968 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.820576561048469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0854 % Double Excitation Contribution : 7.9146 % ||T1||/||T2|| : 3.4110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.819708 | | 1 2 | 2 1 | 32 | | 0.331548 | | 1 2 | 3 1 | 33 | | 0.275267 | | 1 2 | 4 1 | 34 | | -0.221936 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.072361 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.076348 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.073296 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.063418 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.065698 | | 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.062491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.191922 Printed all double excitations greater than 0.056266 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1000 % Double Excitation Contribution : 7.9000 % ||T1||/||T2|| : 3.4144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.805885 | | 2 1 | 2 2 | 17 | | -0.469864 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.064746 | | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.070168 | | 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.061320 | | 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.062907 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.069003 | | 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.060215 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.064766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.191937 Printed all double excitations greater than 0.056214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5964 % Double Excitation Contribution : 7.4036 % ||T1||/||T2|| : 3.5365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | -0.272499 | | 1 2 | 2 1 | 32 | | 0.792671 | | 1 2 | 3 1 | 33 | | -0.354025 | | 1 2 | 4 1 | 34 | | -0.208856 | | 1 2 | 6 1 | 36 | | 0.213686 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 15 1 2 | 12 43 | 2700 | -0.055807 | | 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.062620 | | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.076427 | | 1 1 2 1 | 8 15 1 2 | 38 43 | 2726 | -0.061630 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.057430 | | 1 1 2 1 | 21 15 1 2 | 51 43 | 2739 | 0.054967 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.064745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.192454 Printed all double excitations greater than 0.054419 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= 0.347521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289509 7.877933 2 0.347538 9.456992 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.845454965117938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1433 % Double Excitation Contribution : 7.8567 % ||T1||/||T2|| : 3.4246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.819980 | | 1 2 | 2 1 | 32 | | 0.331641 | | 1 2 | 3 1 | 33 | | 0.275360 | | 1 2 | 4 1 | 34 | | -0.221974 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.071946 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.075995 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.073024 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.062948 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.065309 | | 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.062189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.191983 Printed all double excitations greater than 0.056060 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1624 % Double Excitation Contribution : 7.8376 % ||T1||/||T2|| : 3.4291 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.806225 | | 2 1 | 2 2 | 17 | | -0.469954 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.064255 | | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.069751 | | 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.061005 | | 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.062404 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.068581 | | 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.059897 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.064404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.192002 Printed all double excitations greater than 0.055992 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.289509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289524 7.878359 Converged root to diff. -0.000016 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.903468670696753 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2707 % Double Excitation Contribution : 7.7293 % ||T1||/||T2|| : 3.4551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.820578 | | 1 2 | 2 1 | 32 | | 0.331866 | | 1 2 | 3 1 | 33 | | 0.275497 | | 1 2 | 4 1 | 34 | | -0.222094 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.071033 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.075232 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.072424 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.056020 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.061892 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.064446 | | 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.061503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.192115 Printed all double excitations greater than 0.055603 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.369056 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2871855348 7.8147159263 2 0.3457082070 9.4071988453 3 0.3696040143 10.0574368397 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.905807510296881 @@ 2 2 -106.847284838068788 @@ 2 3 -106.823389030733409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2837 % Double Excitation Contribution (+/-): 0.7554 % / 1.9609 % ||T1||/||T2|| : 5.9845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.829110 | | 1 2 | 2 1 | 32 | | 0.356435 | | 1 2 | 3 1 | 33 | | 0.275428 | | 1 2 | 4 1 | 34 | | -0.247642 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.034265 | | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.037651 | | 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.035541 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.033213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197265 Printed all double excitations greater than 0.032963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0761 % Double Excitation Contribution (+/-): 0.9338 % / 1.9901 % ||T1||/||T2|| : 5.7620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.814856 | | 2 1 | 2 2 | 17 | | -0.493299 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.034717 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.034817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.197054 Printed all double excitations greater than 0.034199 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4070 % Double Excitation Contribution (+/-): 0.7196 % / 1.8735 % ||T1||/||T2|| : 6.1290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | -0.311189 | | 1 2 | 2 1 | 32 | | 0.787500 | | 1 2 | 3 1 | 33 | | -0.362290 | | 1 2 | 4 1 | 34 | | -0.232018 | | 1 2 | 6 1 | 36 | | 0.240907 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.035548 | | 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.032376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197390 Printed all double excitations greater than 0.032206 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= 0.369604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287191 7.814854 2 0.345714 9.407350 3 0.369609 10.057566 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.823384267336294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2837 % Double Excitation Contribution (+/-): 0.7554 % / 1.9609 % ||T1||/||T2|| : 5.9845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.829109 | | 1 2 | 2 1 | 32 | | 0.356438 | | 1 2 | 3 1 | 33 | | 0.275427 | | 1 2 | 4 1 | 34 | | -0.247643 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.034265 | | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.037651 | | 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.035541 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.033213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197265 Printed all double excitations greater than 0.032963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0761 % Double Excitation Contribution (+/-): 0.9338 % / 1.9901 % ||T1||/||T2|| : 5.7620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.814856 | | 2 1 | 2 2 | 17 | | -0.493299 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.034717 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.034817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.197054 Printed all double excitations greater than 0.034199 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4070 % Double Excitation Contribution (+/-): 0.7196 % / 1.8735 % ||T1||/||T2|| : 6.1290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | -0.311192 | | 1 2 | 2 1 | 32 | | 0.787498 | | 1 2 | 3 1 | 33 | | -0.362291 | | 1 2 | 4 1 | 34 | | -0.232017 | | 1 2 | 6 1 | 36 | | 0.240906 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.035548 | | 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.032376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197390 Printed all double excitations greater than 0.032206 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= 0.345714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287174 7.814407 2 0.345716 9.407414 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.847276914568667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3052 % Double Excitation Contribution (+/-): 0.7480 % / 1.9469 % ||T1||/||T2|| : 6.0090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.829214 | | 1 2 | 2 1 | 32 | | 0.356482 | | 1 2 | 3 1 | 33 | | 0.275457 | | 1 2 | 4 1 | 34 | | -0.247630 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.034066 | | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.037479 | | 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.035407 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.033026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197287 Printed all double excitations greater than 0.032832 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1011 % Double Excitation Contribution (+/-): 0.9245 % / 1.9744 % ||T1||/||T2|| : 5.7875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.815009 | | 2 1 | 2 2 | 17 | | -0.493324 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.034512 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.034608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.197080 Printed all double excitations greater than 0.034052 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.287174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287154 7.813846 Converged root to diff. 0.000021 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.905839491809118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3562 % Double Excitation Contribution (+/-): 0.7303 % / 1.9135 % ||T1||/||T2|| : 6.0683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.829417 | | 1 2 | 2 1 | 32 | | 0.356622 | | 1 2 | 3 1 | 33 | | 0.275460 | | 1 2 | 4 1 | 34 | | -0.247733 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.033587 | | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.037077 | | 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.035084 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.032584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197339 Printed all double excitations greater than 0.032519 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.372266 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2895025771 7.8777658547 2 0.3475207842 9.4565215790 3 0.3724161704 10.1339594990 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.903490467991659 @@ 3 2 -106.845472260900806 @@ 3 3 -106.820576874664809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0854 % Double Excitation Contribution : 7.9146 % ||T1||/||T2|| : 3.4110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.819708 | | 1 3 | 2 1 | 38 | | 0.331548 | | 1 3 | 3 1 | 39 | | 0.275267 | | 1 3 | 4 1 | 40 | | -0.221936 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.063418 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.065698 | | 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.062491 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.072361 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.076348 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.073296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.191922 Printed all double excitations greater than 0.056266 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1000 % Double Excitation Contribution : 7.9000 % ||T1||/||T2|| : 3.4144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.805885 | | 3 1 | 2 2 | 17 | | -0.469864 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.062907 | | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.069003 | | 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.060215 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.064746 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.070168 | | 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.061320 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.064766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.191937 Printed all double excitations greater than 0.056214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5964 % Double Excitation Contribution : 7.4036 % ||T1||/||T2|| : 3.5365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | -0.272498 | | 1 3 | 2 1 | 38 | | 0.792671 | | 1 3 | 3 1 | 39 | | -0.354025 | | 1 3 | 4 1 | 40 | | -0.208856 | | 1 3 | 6 1 | 42 | | 0.213686 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 2 2 | 16 51 | 3216 | -0.055807 | | 1 1 3 1 | 4 23 1 2 | 40 51 | 3240 | 0.054967 | | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.064745 | | 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.062620 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.076427 | | 1 1 3 1 | 21 23 1 2 | 57 51 | 3257 | -0.061630 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.057430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.192454 Printed all double excitations greater than 0.054419 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= 0.372416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289503 7.877772 2 0.347521 9.456530 3 0.372416 10.133968 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.820576561048469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0854 % Double Excitation Contribution : 7.9146 % ||T1||/||T2|| : 3.4110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.819708 | | 1 3 | 2 1 | 38 | | 0.331548 | | 1 3 | 3 1 | 39 | | 0.275267 | | 1 3 | 4 1 | 40 | | -0.221936 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.063418 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.065698 | | 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.062491 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.072361 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.076348 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.073296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.191922 Printed all double excitations greater than 0.056266 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1000 % Double Excitation Contribution : 7.9000 % ||T1||/||T2|| : 3.4144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.805885 | | 3 1 | 2 2 | 17 | | -0.469864 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.062907 | | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.069003 | | 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.060215 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.064746 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.070168 | | 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.061320 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.064766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.191937 Printed all double excitations greater than 0.056214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5964 % Double Excitation Contribution : 7.4036 % ||T1||/||T2|| : 3.5365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | -0.272499 | | 1 3 | 2 1 | 38 | | 0.792671 | | 1 3 | 3 1 | 39 | | -0.354025 | | 1 3 | 4 1 | 40 | | -0.208856 | | 1 3 | 6 1 | 42 | | 0.213686 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 2 2 | 16 51 | 3216 | -0.055807 | | 1 1 3 1 | 4 23 1 2 | 40 51 | 3240 | 0.054967 | | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.064745 | | 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.062620 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.076427 | | 1 1 3 1 | 21 23 1 2 | 57 51 | 3257 | -0.061630 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.057430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.192454 Printed all double excitations greater than 0.054419 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= 0.347521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289509 7.877933 2 0.347538 9.456992 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.845454965117938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1433 % Double Excitation Contribution : 7.8567 % ||T1||/||T2|| : 3.4246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.819980 | | 1 3 | 2 1 | 38 | | 0.331641 | | 1 3 | 3 1 | 39 | | 0.275360 | | 1 3 | 4 1 | 40 | | -0.221974 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.062948 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.065309 | | 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.062189 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.071946 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.075995 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.073024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.191983 Printed all double excitations greater than 0.056060 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1624 % Double Excitation Contribution : 7.8376 % ||T1||/||T2|| : 3.4291 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.806225 | | 3 1 | 2 2 | 17 | | -0.469954 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.062404 | | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.068581 | | 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.059897 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.064255 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.069751 | | 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.061005 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.064404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.192002 Printed all double excitations greater than 0.055992 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.289509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289524 7.878359 Converged root to diff. -0.000016 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.903468670696739 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2707 % Double Excitation Contribution : 7.7293 % ||T1||/||T2|| : 3.4551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.820578 | | 1 3 | 2 1 | 38 | | 0.331866 | | 1 3 | 3 1 | 39 | | 0.275497 | | 1 3 | 4 1 | 40 | | -0.222094 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.061892 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.064446 | | 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.061503 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.071033 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.075232 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.072424 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.056020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.192115 Printed all double excitations greater than 0.055603 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.369056 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2871855348 7.8147159263 2 0.3457082070 9.4071988453 3 0.3696040143 10.0574368397 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.905807510296881 @@ 3 2 -106.847284838068788 @@ 3 3 -106.823389030733409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2837 % Double Excitation Contribution (+/-): 0.7554 % / 1.9609 % ||T1||/||T2|| : 5.9845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.829110 | | 1 3 | 2 1 | 38 | | 0.356435 | | 1 3 | 3 1 | 39 | | 0.275428 | | 1 3 | 4 1 | 40 | | -0.247642 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.033213 | | 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.034265 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.037651 | | 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.035541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197265 Printed all double excitations greater than 0.032963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0761 % Double Excitation Contribution (+/-): 0.9338 % / 1.9901 % ||T1||/||T2|| : 5.7620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.814856 | | 3 1 | 2 2 | 17 | | -0.493299 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.034817 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.034717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.197054 Printed all double excitations greater than 0.034199 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4070 % Double Excitation Contribution (+/-): 0.7196 % / 1.8735 % ||T1||/||T2|| : 6.1290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | -0.311189 | | 1 3 | 2 1 | 38 | | 0.787500 | | 1 3 | 3 1 | 39 | | -0.362290 | | 1 3 | 4 1 | 40 | | -0.232018 | | 1 3 | 6 1 | 42 | | 0.240907 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.032376 | | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.035548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197390 Printed all double excitations greater than 0.032206 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= 0.369604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287191 7.814854 2 0.345714 9.407350 3 0.369609 10.057566 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.823384267336280 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2837 % Double Excitation Contribution (+/-): 0.7554 % / 1.9609 % ||T1||/||T2|| : 5.9845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.829109 | | 1 3 | 2 1 | 38 | | 0.356438 | | 1 3 | 3 1 | 39 | | 0.275427 | | 1 3 | 4 1 | 40 | | -0.247643 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.033213 | | 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.034265 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.037651 | | 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.035541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197265 Printed all double excitations greater than 0.032963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0761 % Double Excitation Contribution (+/-): 0.9338 % / 1.9901 % ||T1||/||T2|| : 5.7620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.814856 | | 3 1 | 2 2 | 17 | | -0.493299 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.034817 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.034717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.197054 Printed all double excitations greater than 0.034199 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4070 % Double Excitation Contribution (+/-): 0.7196 % / 1.8735 % ||T1||/||T2|| : 6.1290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | -0.311192 | | 1 3 | 2 1 | 38 | | 0.787498 | | 1 3 | 3 1 | 39 | | -0.362291 | | 1 3 | 4 1 | 40 | | -0.232017 | | 1 3 | 6 1 | 42 | | 0.240906 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.032376 | | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.035548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197390 Printed all double excitations greater than 0.032206 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= 0.345714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287174 7.814407 2 0.345716 9.407414 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.847276914568667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3052 % Double Excitation Contribution (+/-): 0.7480 % / 1.9469 % ||T1||/||T2|| : 6.0090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.829214 | | 1 3 | 2 1 | 38 | | 0.356482 | | 1 3 | 3 1 | 39 | | 0.275457 | | 1 3 | 4 1 | 40 | | -0.247630 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.033026 | | 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.034066 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.037479 | | 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.035407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197287 Printed all double excitations greater than 0.032832 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1011 % Double Excitation Contribution (+/-): 0.9245 % / 1.9744 % ||T1||/||T2|| : 5.7875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.815009 | | 3 1 | 2 2 | 17 | | -0.493324 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.034608 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.034512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.197080 Printed all double excitations greater than 0.034052 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.287174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287154 7.813846 Converged root to diff. 0.000021 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.905839491809118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3562 % Double Excitation Contribution (+/-): 0.7303 % / 1.9135 % ||T1||/||T2|| : 6.0683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.829417 | | 1 3 | 2 1 | 38 | | 0.356622 | | 1 3 | 3 1 | 39 | | 0.275460 | | 1 3 | 4 1 | 40 | | -0.247733 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.032584 | | 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.033587 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.037077 | | 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.035084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197339 Printed all double excitations greater than 0.032519 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 7750 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.438894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3572349355 9.7208570829 2 0.3586905383 9.7604660505 3 0.4387489952 11.9389674798 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.835758109580766 @@ 4 2 -106.834302506758632 @@ 4 3 -106.754244049882800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4108 % Double Excitation Contribution : 7.5892 % ||T1||/||T2|| : 3.4895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.572042 | | 2 3 | 2 1 | 29 | | -0.331480 | | 3 2 | 1 1 | 13 | | 0.572042 | | 3 2 | 2 1 | 14 | | -0.331480 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013911 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013911 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.015181 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.015044 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.015044 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.015181 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.013670 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.021753 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.032101 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.039669 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.028380 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.028813 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.028357 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011458 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.019603 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.021035 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.038215 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.022748 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.021146 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.016815 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.017846 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.018553 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.043907 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.047527 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.041325 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.018630 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.025840 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.031335 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.018592 | | 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.013206 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.012652 | | 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | -0.011338 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.017635 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.026115 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.025232 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.025437 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.016520 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.016198 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.013711 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | 0.014531 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.017566 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.013711 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.014531 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.017566 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.029757 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.047977 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.053551 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.047693 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.017544 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.027801 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | -0.013670 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.038215 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.022748 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.021146 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.016815 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.017846 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.047977 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.053551 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.047693 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.021753 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | 0.032101 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.039669 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.018592 | | 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | 0.013206 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.012652 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.017544 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.027801 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.028813 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.028357 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011458 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.019603 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.021035 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.018553 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.028380 | | 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | -0.011338 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.043907 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.047527 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.041325 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.018630 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | 0.025840 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.031335 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.029757 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.017635 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.026115 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.025232 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.025437 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.016520 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.016198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.192261 Printed all double excitations greater than 0.011019 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6157 % Double Excitation Contribution : 7.3843 % ||T1||/||T2|| : 3.5415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.574377 | | 2 3 | 2 1 | 29 | | 0.329393 | | 3 2 | 1 1 | 13 | | 0.574378 | | 3 2 | 2 1 | 14 | | -0.329394 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013978 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | -0.013978 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.015267 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.015267 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | 0.015267 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.015267 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.013721 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.021748 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.032058 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.039695 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.028374 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.027545 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.027436 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011179 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.019197 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.020649 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.038369 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.022809 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.021217 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.016879 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.017914 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.018612 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.043967 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.047674 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.041474 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.018715 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.025982 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.031534 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.018432 | | 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.013080 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.012560 | | 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | -0.011266 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.017262 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.025581 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.024947 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.025092 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.016478 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.016249 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.010982 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.013747 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.014554 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.017625 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.010982 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.013747 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.014554 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.017625 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.028374 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.047159 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.053273 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.047461 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.014070 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.025581 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.013721 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.038369 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.022809 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.021217 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.016879 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.017914 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | -0.047159 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.053273 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.047461 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | 0.021748 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.032058 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | -0.039695 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.018432 | | 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | -0.013080 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.012560 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.014070 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.025581 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.027545 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.027436 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.011179 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.019197 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.020649 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | -0.018612 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | 0.028374 | | 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | 0.011266 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | -0.043967 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.047674 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.041474 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | 0.018715 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.025982 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | -0.031534 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | 0.028374 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.017262 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.025581 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.024947 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.025092 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.016478 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.016249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.192474 Printed all double excitations greater than 0.010870 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4534 % Double Excitation Contribution : 7.5466 % ||T1||/||T2|| : 3.5001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.351099 | | 2 3 | 2 1 | 29 | | 0.555851 | | 3 2 | 1 1 | 13 | | 0.351076 | | 3 2 | 2 1 | 14 | | 0.555814 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | 89 | 0.013481 | | 3 2 1 1 | 2 10 1 2 | 2 25 | 1538 | 0.013482 | | 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.014780 | | 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | -0.014553 | | 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | -0.014554 | | 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.014781 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.014242 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.018947 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.025931 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.018239 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.049581 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.047082 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.020143 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.032085 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.037296 | | 4 1 1 1 | 4 5 1 2 | 4 33 | 5444 | -0.015440 | | 4 1 1 1 | 5 5 1 2 | 5 33 | 5445 | 0.012235 | | 4 1 1 1 | 6 5 1 2 | 6 33 | 5446 | 0.015241 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.026525 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.013904 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.012763 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.012729 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.012031 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.011028 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.025178 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.031200 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.023641 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.012234 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.014606 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.020779 | | 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | -0.011897 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.034168 | | 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | -0.022149 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.020925 | | 3 1 2 1 | 13 28 1 1 | 25 28 | 5255 | -0.014160 | | 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | -0.016552 | | 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | 0.018732 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.022923 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.044051 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.043103 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.041600 | | 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.016922 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.026435 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.029093 | | 3 1 2 1 | 7 5 1 2 | 19 33 | 5459 | -0.015874 | | 3 1 2 1 | 9 5 1 2 | 21 33 | 5461 | 0.014531 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.011232 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.011231 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.018990 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.028854 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.034782 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.028432 | | 2 1 3 1 | 5 27 1 1 | 32 27 | 5220 | -0.012934 | | 2 1 3 1 | 7 27 1 1 | 34 27 | 5222 | 0.014139 | | 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | -0.016870 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.026113 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.047030 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.026527 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.013904 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.012764 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.012730 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.012032 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.028856 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.034785 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.028434 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.014243 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | 0.018948 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.025933 | | 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | -0.011897 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.034170 | | 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | -0.022151 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.020926 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.026115 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.047033 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.049584 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.047086 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.020144 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.032087 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.037298 | | 4 2 1 2 | 1 8 2 1 | 7 64 | 6749 | -0.015441 | | 4 2 1 2 | 2 8 2 1 | 8 64 | 6750 | 0.012236 | | 4 2 1 2 | 3 8 2 1 | 9 64 | 6751 | 0.015242 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.011029 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.018240 | | 3 2 2 2 | 8 2 1 1 | 20 58 | 6510 | -0.012935 | | 3 2 2 2 | 10 2 1 1 | 22 58 | 6512 | 0.014140 | | 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | -0.016872 | | 3 2 2 2 | 1 3 1 1 | 13 59 | 6545 | -0.014161 | | 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | -0.016553 | | 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | 0.018733 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.025180 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.031202 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.023642 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.012234 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | 0.014607 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.020780 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.018991 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.022925 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.044054 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.043106 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.041603 | | 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.016923 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.026436 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.029095 | | 2 2 3 2 | 7 7 1 1 | 34 63 | 6734 | -0.015875 | | 2 2 3 2 | 9 7 1 1 | 36 63 | 6736 | 0.014532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.192305 Printed all double excitations greater than 0.010988 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= 0.438749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357235 9.720852 2 0.358690 9.760460 3 0.438749 11.938960 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 -106.754244312892538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4108 % Double Excitation Contribution : 7.5892 % ||T1||/||T2|| : 3.4895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.572042 | | 2 3 | 2 1 | 29 | | -0.331480 | | 3 2 | 1 1 | 13 | | 0.572042 | | 3 2 | 2 1 | 14 | | -0.331480 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013911 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013911 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.015181 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.015044 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.015044 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.015181 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.013670 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.021753 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.032101 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.039669 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.028380 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.028812 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.028357 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011457 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.019603 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.021035 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.038215 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.022748 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.021146 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.016815 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.017846 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.018553 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.043907 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.047527 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.041325 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.018630 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.025840 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.031335 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.018592 | | 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.013206 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.012652 | | 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | -0.011338 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.017635 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.026115 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.025232 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.025436 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.016520 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.016198 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.013711 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | 0.014531 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.017566 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.013711 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.014531 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.017566 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.029758 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.047977 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.053551 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.047693 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.017544 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.027801 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | -0.013670 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.038215 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.022748 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.021146 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.016815 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.017846 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.047977 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.053551 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.047693 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.021753 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | 0.032101 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.039669 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.018592 | | 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | 0.013206 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.012652 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.017544 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.027801 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.028812 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.028357 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011457 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.019603 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.021035 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.018553 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.028380 | | 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | -0.011338 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.043907 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.047527 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.041325 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.018630 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | 0.025840 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.031335 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.029758 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.017635 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.026115 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.025232 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.025436 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.016520 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.016198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.192261 Printed all double excitations greater than 0.011019 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6157 % Double Excitation Contribution : 7.3843 % ||T1||/||T2|| : 3.5415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.574377 | | 2 3 | 2 1 | 29 | | 0.329393 | | 3 2 | 1 1 | 13 | | 0.574378 | | 3 2 | 2 1 | 14 | | -0.329394 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013978 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | -0.013978 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.015267 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.015267 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | 0.015267 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.015267 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.013721 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.021748 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.032058 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.039695 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.028374 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.027545 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.027436 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011179 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.019197 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.020649 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.038369 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.022809 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.021217 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.016879 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.017914 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.018612 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.043967 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.047674 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.041474 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.018715 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.025982 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.031534 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.018432 | | 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.013080 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.012560 | | 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | -0.011266 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.017262 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.025581 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.024947 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.025092 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.016478 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.016249 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.010982 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.013747 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.014554 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.017625 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.010982 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.013747 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.014554 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.017625 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.028374 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.047159 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.053273 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.047461 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.014070 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.025581 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.013721 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.038369 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.022809 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.021217 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.016879 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.017914 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | -0.047159 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.053273 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.047461 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | 0.021748 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.032058 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | -0.039695 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.018432 | | 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | -0.013080 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.012560 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.014070 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.025581 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.027545 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.027436 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.011179 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.019197 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.020649 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | -0.018612 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | 0.028374 | | 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | 0.011266 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | -0.043967 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.047674 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.041474 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | 0.018715 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.025982 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | -0.031534 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | 0.028374 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.017262 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.025581 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.024947 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.025092 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.016478 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.016249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.192474 Printed all double excitations greater than 0.010870 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4534 % Double Excitation Contribution : 7.5466 % ||T1||/||T2|| : 3.5001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.351099 | | 2 3 | 2 1 | 29 | | 0.555851 | | 3 2 | 1 1 | 13 | | 0.351075 | | 3 2 | 2 1 | 14 | | 0.555814 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | 89 | 0.013481 | | 3 2 1 1 | 2 10 1 2 | 2 25 | 1538 | 0.013482 | | 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.014780 | | 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | -0.014553 | | 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | -0.014554 | | 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.014781 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.014242 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.018947 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.025931 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.018239 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.049581 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.047082 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.020143 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.032085 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.037296 | | 4 1 1 1 | 4 5 1 2 | 4 33 | 5444 | -0.015440 | | 4 1 1 1 | 5 5 1 2 | 5 33 | 5445 | 0.012235 | | 4 1 1 1 | 6 5 1 2 | 6 33 | 5446 | 0.015241 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.026525 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.013904 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.012763 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.012729 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.012031 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.011028 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.025178 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.031200 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.023640 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.012234 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.014606 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.020779 | | 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | -0.011897 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.034168 | | 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | -0.022149 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.020925 | | 3 1 2 1 | 13 28 1 1 | 25 28 | 5255 | -0.014160 | | 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | -0.016552 | | 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | 0.018732 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.022923 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.044051 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.043103 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.041600 | | 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.016922 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.026435 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.029093 | | 3 1 2 1 | 7 5 1 2 | 19 33 | 5459 | -0.015874 | | 3 1 2 1 | 9 5 1 2 | 21 33 | 5461 | 0.014531 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.011232 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.011231 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.018990 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.028854 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.034782 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.028432 | | 2 1 3 1 | 5 27 1 1 | 32 27 | 5220 | -0.012934 | | 2 1 3 1 | 7 27 1 1 | 34 27 | 5222 | 0.014139 | | 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | -0.016870 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.026113 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.047030 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.026527 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.013904 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.012764 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.012730 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.012032 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.028856 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.034785 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.028434 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.014243 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | 0.018948 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.025933 | | 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | -0.011897 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.034170 | | 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | -0.022151 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.020926 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.026115 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.047033 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.049584 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.047086 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.020144 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.032087 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.037298 | | 4 2 1 2 | 1 8 2 1 | 7 64 | 6749 | -0.015441 | | 4 2 1 2 | 2 8 2 1 | 8 64 | 6750 | 0.012236 | | 4 2 1 2 | 3 8 2 1 | 9 64 | 6751 | 0.015242 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.011029 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.018240 | | 3 2 2 2 | 8 2 1 1 | 20 58 | 6510 | -0.012935 | | 3 2 2 2 | 10 2 1 1 | 22 58 | 6512 | 0.014140 | | 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | -0.016872 | | 3 2 2 2 | 1 3 1 1 | 13 59 | 6545 | -0.014161 | | 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | -0.016553 | | 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | 0.018733 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.025180 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.031202 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.023642 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.012234 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | 0.014607 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.020780 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.018991 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.022925 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.044054 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.043106 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.041603 | | 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.016923 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.026436 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.029095 | | 2 2 3 2 | 7 7 1 1 | 34 63 | 6734 | -0.015875 | | 2 2 3 2 | 9 7 1 1 | 36 63 | 6736 | 0.014532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.192305 Printed all double excitations greater than 0.010988 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= 0.358690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357223 9.720546 2 0.358669 9.759884 Converged root to diff. 0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.834323879357598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5688 % Double Excitation Contribution : 7.4312 % ||T1||/||T2|| : 3.5294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.572663 | | 2 3 | 2 1 | 29 | | -0.331618 | | 3 2 | 1 1 | 13 | | 0.572663 | | 3 2 | 2 1 | 14 | | -0.331618 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013909 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013909 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.015175 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.015035 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.015035 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.015175 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.013238 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.021676 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.031975 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.039638 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.027721 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.028485 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.028098 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011417 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.019524 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.021010 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.037452 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.022467 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.021002 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.016749 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.017796 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.018549 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.042964 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.046717 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.040710 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.018538 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.025701 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.031300 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.018256 | | 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.013066 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.012572 | | 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | -0.011323 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.017393 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.025730 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.024882 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.025158 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.016431 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.016175 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.010927 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.013633 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | 0.014485 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.017567 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.010927 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.013633 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.014485 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.017567 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.029176 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.047141 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.052824 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.047140 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.017327 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.027443 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | -0.013238 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.037452 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.022467 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.021002 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.016749 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.017796 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.047141 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.052824 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.047140 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.021676 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | 0.031975 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.039638 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.018256 | | 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | 0.013066 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.012572 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.017327 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.027443 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.028485 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.028098 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011417 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.019524 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.021010 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.018549 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.027721 | | 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | -0.011323 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.042964 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.046717 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.040710 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.018538 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | 0.025701 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.031300 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.029176 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.017393 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.025730 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.024882 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.025158 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.016431 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.016175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.192425 Printed all double excitations greater than 0.010904 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7772 % Double Excitation Contribution : 7.2228 % ||T1||/||T2|| : 3.5840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.575012 | | 2 3 | 2 1 | 29 | | 0.329512 | | 3 2 | 1 1 | 13 | | 0.575012 | | 3 2 | 2 1 | 14 | | -0.329512 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013976 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | -0.013976 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.015261 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.015261 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | 0.015261 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.015261 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.013295 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.021671 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.031929 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.039661 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.027699 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.027213 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.027169 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011141 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.019117 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.020624 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.037614 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.022533 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.021076 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.016813 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.017867 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.018612 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.043002 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.046854 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.040841 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.018621 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.025835 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.031496 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.018105 | | 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.012941 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.012482 | | 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | -0.011251 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.017008 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.025175 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.024586 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.024804 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.016390 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.016226 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.010909 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.013670 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.014506 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.017625 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | 0.010802 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.010909 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.013670 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.014506 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.017625 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.010802 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.027699 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.046280 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.052534 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.046891 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.013729 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.025175 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.013295 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.037614 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.022533 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.021076 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.016813 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.017867 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | -0.046280 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.052534 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.046891 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | 0.021671 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.031929 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | -0.039661 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.018105 | | 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | -0.012941 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.012482 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.013729 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.025175 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.027213 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.027169 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.011141 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.019117 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.020624 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | -0.018612 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | 0.027699 | | 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | 0.011251 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | -0.043002 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.046854 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.040841 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | 0.018621 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.025835 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | -0.031496 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | 0.027699 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.017008 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.025175 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.024586 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.024804 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.016390 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.016226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.192642 Printed all double excitations greater than 0.010750 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.357223 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357221 9.720489 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 -106.835771652156424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5688 % Double Excitation Contribution : 7.4312 % ||T1||/||T2|| : 3.5294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.572663 | | 2 3 | 2 1 | 29 | | -0.331618 | | 3 2 | 1 1 | 13 | | 0.572663 | | 3 2 | 2 1 | 14 | | -0.331618 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013909 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013909 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.015175 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.015035 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.015035 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.015175 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.013238 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.021676 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.031975 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.039638 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.027721 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.028485 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.028098 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011417 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.019524 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.021010 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.037452 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.022467 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.021002 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.016749 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.017796 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.018549 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.042964 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.046717 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.040710 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.018538 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.025701 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.031300 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.018256 | | 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.013066 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.012572 | | 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | -0.011323 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.017393 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.025730 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.024882 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.025158 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.016431 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.016175 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.010927 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.013633 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | 0.014485 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.017567 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.010927 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.013633 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.014485 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.017567 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.029176 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.047141 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.052824 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.047140 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.017327 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.027443 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | -0.013238 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.037452 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.022467 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.021002 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.016749 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.017796 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.047141 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.052824 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.047140 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.021676 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | 0.031975 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.039638 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.018256 | | 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | 0.013066 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.012572 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.017327 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.027443 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.028485 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.028098 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011417 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.019524 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.021010 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.018549 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.027721 | | 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | -0.011323 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.042964 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.046717 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.040710 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.018538 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | 0.025701 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.031300 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.029176 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.017393 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.025730 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.024882 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.025158 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.016431 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.016175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.192425 Printed all double excitations greater than 0.010904 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 15458 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.436714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3541824259 9.6377940720 2 0.3583213623 9.7504202611 3 0.4369096846 11.8889172928 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.838810619156419 @@ 4 2 -106.834671682739696 @@ 4 3 -106.756083360468466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5734 % Double Excitation Contribution (+/-): 0.5840 % / 1.8426 % ||T1||/||T2|| : 6.3411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.574024 | | 2 3 | 2 1 | 29 | | -0.352258 | | 3 2 | 1 1 | 13 | | 0.574024 | | 3 2 | 2 1 | 14 | | -0.352258 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006967 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006967 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007505 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007615 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007615 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007505 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.006343 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.006814 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010872 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.016061 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.019895 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.012591 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.014695 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.014526 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.010310 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.011221 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.017251 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.019091 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.010511 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.011395 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.009540 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.010605 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.006925 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.008405 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007451 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.008940 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.008137 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.009319 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012768 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020900 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.019346 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.023258 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.016582 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.020283 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008123 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009266 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.010739 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.012846 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.013099 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.015652 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.008774 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.009818 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.006245 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.007014 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.006715 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011720 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.008469 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.012341 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008551 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012682 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.007196 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.008538 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007141 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008547 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.006851 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007265 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.008798 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.006851 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007265 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.008798 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.014075 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023438 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.026518 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.023667 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.007440 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013476 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | -0.006343 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | 0.006814 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.017251 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.019091 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.010511 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.011395 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.009540 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.010605 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.006925 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.008405 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007451 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.008940 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023438 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.026518 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.023667 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010872 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.016061 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.019895 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.008774 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.009818 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.006245 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.007014 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.006715 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.007440 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013476 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.014695 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014526 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.010310 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.011221 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.008137 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.009319 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.012591 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020900 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.023258 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.020283 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009266 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.012846 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.015652 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.014075 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012768 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011720 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.012341 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012682 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.008538 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008547 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.019346 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.008469 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.016582 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008551 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008123 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.010739 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.007196 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.013099 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.197558 Printed all double excitations greater than 0.006231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4511 % Double Excitation Contribution (+/-): 0.6191 % / 1.9298 % ||T1||/||T2|| : 6.1833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.587881 | | 2 3 | 2 1 | 29 | | -0.339108 | | 3 2 | 1 1 | 13 | | -0.587882 | | 3 2 | 2 1 | 14 | | 0.339108 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007162 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007162 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007722 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007722 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007722 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007722 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.006523 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.007013 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011198 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.016537 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.020452 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.013016 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.014736 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.014445 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.010100 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.010892 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.017726 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.019625 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.010791 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.011682 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.009765 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.010862 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.007117 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.008635 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007648 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009168 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.008325 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.009531 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.013616 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021558 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.020376 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.023952 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.017446 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.020829 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.008597 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.009499 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.011274 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.013127 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.013670 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.015986 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.008429 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.009470 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.006779 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.006478 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.011518 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.008597 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.011965 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.008762 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.012387 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007398 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008216 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.007140 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.008089 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.007036 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007462 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.009017 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007036 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007462 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009017 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.015237 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.024609 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.027520 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.024513 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.008875 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.014080 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | -0.006523 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | 0.007013 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.017726 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.019625 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.010791 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.011682 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.009765 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.010862 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.007117 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.008635 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007648 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009168 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.024609 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.027520 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.024513 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011198 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.016537 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.020452 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.008429 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.009470 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.006779 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.006478 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.008875 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.014080 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.014736 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014445 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.010100 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.010892 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.008325 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.009531 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.013016 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021558 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.023952 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.020829 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009499 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.013127 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.015986 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.015237 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013616 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011518 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.011965 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012387 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.008216 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008089 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.020376 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.008597 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.017446 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008762 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008597 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.011274 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.007398 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.013670 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.197435 Printed all double excitations greater than 0.006386 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3588 % Double Excitation Contribution (+/-): 0.7237 % / 1.9174 % ||T1||/||T2|| : 6.0714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.379592 | | 2 3 | 2 1 | 29 | | 0.554315 | | 3 2 | 1 1 | 13 | | 0.379596 | | 3 2 | 2 1 | 14 | | 0.554322 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | -0.006704 | | 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | 0.006704 | | 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007199 | | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | 0.007367 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | -0.007367 | | 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007199 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.007685 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.010347 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.013966 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.008931 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.024565 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.022655 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.010023 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.015828 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.018601 | | 4 1 1 1 | 6 5 1 2 | 6 33 | (-) 5446 | -0.006936 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.013080 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.014265 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.007060 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.007540 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.006916 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.006806 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.024989 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.015362 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.015638 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.016942 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.014708 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.013517 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.006621 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.006812 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.008101 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.009426 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.011222 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.015222 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.016981 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.009862 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.011031 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.009351 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.010418 | | 3 1 2 1 | 13 28 1 1 | 25 28 | (-) 5255 | 0.007060 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.006786 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.008249 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.008121 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.009347 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.013350 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.018652 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.019002 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.021228 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.012459 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.019502 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.007518 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.008365 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.010608 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.012885 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.011984 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.014452 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.009820 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.016527 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.018821 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.015797 | | 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | -0.006998 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.008398 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.013993 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021511 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.013080 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.014265 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.007060 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.007540 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.006916 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.006806 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.016527 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.018820 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.015797 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.007685 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.010347 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.013966 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.015222 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.016981 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.009862 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.011031 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.009351 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.010418 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.013993 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021511 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.024565 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.022655 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.010023 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.015828 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.018600 | | 4 2 1 2 | 3 8 2 1 | 9 64 | (-) 6751 | -0.006936 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.008930 | | 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | -0.006998 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.008398 | | 3 2 2 2 | 1 3 1 1 | 13 59 | (-) 6545 | 0.007060 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.006786 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.008249 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.008121 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.009346 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.015361 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.016942 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.013517 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.006621 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.008101 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.011222 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.009820 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.024989 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.013350 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.018652 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.021228 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.019502 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.008365 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.012885 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.014451 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.015638 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.019002 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.014708 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.012458 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.007518 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.006812 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.010608 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.009426 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.011984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.197341 Printed all double excitations greater than 0.006501 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= 0.436910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354184 9.637838 2 0.358323 9.750465 3 0.436911 11.888964 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.756081636164723 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5734 % Double Excitation Contribution (+/-): 0.5840 % / 1.8426 % ||T1||/||T2|| : 6.3411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.574022 | | 2 3 | 2 1 | 29 | | -0.352260 | | 3 2 | 1 1 | 13 | | 0.574022 | | 3 2 | 2 1 | 14 | | -0.352260 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006967 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006967 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007505 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007615 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007615 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007505 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.006343 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.006814 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010872 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.016061 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.019895 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.012591 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.014695 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.014526 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.010310 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.011221 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.017251 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.019091 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.010511 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.011395 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.009540 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.010605 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.006925 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.008405 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007451 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.008940 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.008137 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.009319 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012768 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020899 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.019346 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.023258 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.016581 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.020283 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008123 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009266 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.010739 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.012846 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.013099 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.015652 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.008775 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.009818 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.006245 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.007014 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.006715 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011720 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.008469 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.012341 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008551 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012682 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.007196 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.008539 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007141 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008547 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.006851 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007265 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.008798 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.006851 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007265 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.008798 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.014075 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023438 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.026518 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.023667 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.007440 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013476 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | -0.006343 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | 0.006814 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.017251 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.019091 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.010511 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.011395 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.009540 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.010605 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.006925 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.008405 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007451 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.008940 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023438 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.026518 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.023667 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010872 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.016061 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.019895 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.008775 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.009818 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.006245 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.007014 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.006715 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.007440 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013476 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.014695 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014526 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.010310 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.011221 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.008137 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.009319 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.012591 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020899 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.023258 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.020283 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009266 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.012846 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.015652 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.014075 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012768 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011720 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.012341 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012682 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.008539 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008547 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.019346 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.008469 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.016581 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008551 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008123 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.010739 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.007196 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.013099 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.197558 Printed all double excitations greater than 0.006231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4511 % Double Excitation Contribution (+/-): 0.6191 % / 1.9298 % ||T1||/||T2|| : 6.1833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.587881 | | 2 3 | 2 1 | 29 | | -0.339108 | | 3 2 | 1 1 | 13 | | -0.587882 | | 3 2 | 2 1 | 14 | | 0.339108 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007162 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007162 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007722 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007722 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007722 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007722 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.006523 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.007013 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011198 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.016537 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.020452 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.013016 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.014736 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.014445 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.010100 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.010892 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.017726 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.019625 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.010791 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.011682 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.009765 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.010862 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.007117 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.008635 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007648 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009168 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.008325 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.009531 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.013616 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021558 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.020376 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.023952 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.017446 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.020829 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.008597 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.009499 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.011274 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.013127 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.013670 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.015986 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.008429 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.009470 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.006779 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.006478 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.011518 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.008597 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.011965 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.008762 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.012387 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007398 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008216 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.007140 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.008089 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.007036 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007462 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.009017 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007036 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007462 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009017 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.015237 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.024609 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.027520 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.024513 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.008875 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.014080 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | -0.006523 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | 0.007013 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.017726 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.019625 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.010791 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.011682 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.009765 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.010862 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.007117 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.008635 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007648 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009168 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.024609 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.027520 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.024513 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011198 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.016537 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.020452 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.008429 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.009470 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.006779 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.006478 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.008875 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.014080 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.014736 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014445 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.010100 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.010892 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.008325 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.009531 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.013016 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021558 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.023952 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.020829 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009499 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.013127 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.015986 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.015237 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013616 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011518 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.011965 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012387 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.008216 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008089 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.020376 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.008597 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.017446 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008762 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008597 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.011274 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.007398 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.013670 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.197435 Printed all double excitations greater than 0.006386 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3588 % Double Excitation Contribution (+/-): 0.7237 % / 1.9174 % ||T1||/||T2|| : 6.0714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.379594 | | 2 3 | 2 1 | 29 | | 0.554313 | | 3 2 | 1 1 | 13 | | 0.379598 | | 3 2 | 2 1 | 14 | | 0.554321 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | -0.006704 | | 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | 0.006704 | | 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007199 | | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | 0.007367 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | -0.007367 | | 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007199 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.007685 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.010347 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.013966 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.008931 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.024565 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.022655 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.010023 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.015828 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.018600 | | 4 1 1 1 | 6 5 1 2 | 6 33 | (-) 5446 | -0.006936 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.013080 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.014265 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.007060 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.007540 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.006916 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.006806 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.024989 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.015362 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.015638 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.016942 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.014708 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.013518 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.006621 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.006813 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.008101 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.009426 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.011222 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.015222 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.016981 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.009862 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.011031 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.009351 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.010418 | | 3 1 2 1 | 13 28 1 1 | 25 28 | (-) 5255 | 0.007060 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.006786 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.008249 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.008121 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.009347 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.013350 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.018652 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.019002 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.021228 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.012459 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.019502 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.007518 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.008365 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.010608 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.012885 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.011984 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.014452 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.009820 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.016527 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.018821 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.015797 | | 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | -0.006998 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.008398 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.013993 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021511 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.013080 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.014265 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.007060 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.007540 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.006916 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.006806 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.016527 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.018821 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.015797 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.007685 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.010347 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.013966 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.015222 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.016981 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.009862 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.011031 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.009351 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.010418 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.013993 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021511 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.024565 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.022655 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.010023 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.015828 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.018600 | | 4 2 1 2 | 3 8 2 1 | 9 64 | (-) 6751 | -0.006936 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.008931 | | 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | -0.006998 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.008398 | | 3 2 2 2 | 1 3 1 1 | 13 59 | (-) 6545 | 0.007060 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.006786 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.008249 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.008121 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.009346 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.015361 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.016942 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.013517 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.006621 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.008101 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.011222 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.009820 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.024989 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.013350 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.018652 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.021228 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.019502 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.008365 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.012885 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.014451 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.015638 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.019001 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.014708 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.012458 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.007518 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.006812 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.010608 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.009426 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.011984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.197341 Printed all double excitations greater than 0.006501 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= 0.358323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354128 9.636310 2 0.358294 9.749680 Converged root to diff. 0.000029 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.834698872680306 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6302 % Double Excitation Contribution (+/-): 0.5688 % / 1.8010 % ||T1||/||T2|| : 6.4186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.574269 | | 2 3 | 2 1 | 29 | | -0.352278 | | 3 2 | 1 1 | 13 | | 0.574269 | | 3 2 | 2 1 | 14 | | -0.352278 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006962 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006962 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007496 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007607 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007607 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007496 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.006604 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010829 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.015990 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.019868 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.012206 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.014514 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.014380 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.010267 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.011205 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.016861 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.018716 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.010363 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.011257 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.009463 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.010531 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.006889 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.008368 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007425 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.008912 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.008132 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.009314 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012425 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020404 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.018942 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.022849 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.016276 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.019967 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008066 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009216 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.010661 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.012769 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.013073 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.015626 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.008598 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.009650 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.006171 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.006945 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.006675 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011486 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.008311 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.012154 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008424 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012530 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.007148 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.008492 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007124 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008533 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.006811 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007239 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.008795 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.006811 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007239 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.008795 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.013737 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.022993 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.026145 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.023379 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.007261 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013254 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | 0.006604 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.016861 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.018716 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.010363 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.011257 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.009463 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.010531 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.006889 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.008368 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007425 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.008912 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.022993 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.026145 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.023379 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010829 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.015990 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.019868 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.008598 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.009650 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.006171 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.006945 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.006675 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.007261 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013254 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.014514 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014380 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.010267 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.011205 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.008132 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.009314 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.012206 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020404 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.022849 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.019967 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009216 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.012769 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.015626 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.013737 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012425 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011486 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.012154 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012530 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.008492 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008533 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.018942 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.008311 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.016276 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008424 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008066 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.010661 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.007148 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.013073 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.197616 Printed all double excitations greater than 0.006158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5104 % Double Excitation Contribution (+/-): 0.6026 % / 1.8871 % ||T1||/||T2|| : 6.2583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.588169 | | 2 3 | 2 1 | 29 | | -0.339075 | | 3 2 | 1 1 | 13 | | -0.588169 | | 3 2 | 2 1 | 14 | | 0.339075 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007157 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007157 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007713 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007713 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007713 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007713 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.006797 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011153 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.016462 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.020421 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.012628 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.014561 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.014302 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.010055 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.010872 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.017325 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.019238 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.010636 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.011540 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.009686 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.010786 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.007078 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.008597 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007620 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009139 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.008318 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.009526 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.013253 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021057 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.019958 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.023536 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.017125 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.020506 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.008538 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.009449 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.011189 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.013047 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.013637 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.015959 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.008254 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.009302 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.006707 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.006436 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.011304 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.008434 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.011790 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.008636 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.012245 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007347 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008170 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.007120 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.008077 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.006995 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007434 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.009012 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006995 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007434 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009012 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.014937 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.024168 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.027133 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.024216 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.008753 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.013886 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | 0.006797 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.017325 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.019238 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.010636 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.011540 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.009686 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.010786 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.007078 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.008597 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007620 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009139 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.024168 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.027133 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.024216 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011153 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.016462 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.020421 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.008254 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.009302 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.006707 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.006436 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.008753 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013886 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.014561 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014302 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.010055 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.010872 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.008318 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.009526 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.012628 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021057 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.023536 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.020506 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009449 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.013047 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.015959 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.014937 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013253 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011304 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.011790 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012245 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.008170 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008077 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.019958 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.008434 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.017125 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008636 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008538 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.011189 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.007347 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.013637 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.197495 Printed all double excitations greater than 0.006311 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.354128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354139 9.636606 Converged root to diff. -0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.838854265470843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6334 % Double Excitation Contribution (+/-): 0.5679 % / 1.7987 % ||T1||/||T2|| : 6.4229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.574265 | | 2 3 | 2 1 | 29 | | -0.352298 | | 3 2 | 1 1 | 13 | | 0.574265 | | 3 2 | 2 1 | 14 | | -0.352298 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006961 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006961 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007496 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007606 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007606 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007496 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.006594 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010826 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.015987 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.019863 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.012191 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.014507 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.014373 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.010265 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.011203 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.016843 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.018695 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.010353 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.011246 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.009457 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.010525 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.006887 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.008366 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007421 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.008908 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.008127 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.009309 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012410 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020381 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.018922 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.022826 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.016264 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.019954 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008062 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009213 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.010658 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.012767 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.013068 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.015622 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.008592 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.009643 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.006167 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.006940 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.006671 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011476 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.008304 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.012146 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008415 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012521 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.007145 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.008490 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007121 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008530 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.006806 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007235 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.008790 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.006806 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007235 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.008790 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.013718 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.022971 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.026124 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.023365 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.007252 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013244 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | 0.006594 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.016843 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.018695 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.010353 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.011246 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.009457 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.010525 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.006887 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.008366 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007421 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.008908 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.022971 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.026124 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.023365 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010826 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.015987 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.019863 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.008592 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.009643 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.006167 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.006940 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.006671 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.007252 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013244 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.014507 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014373 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.010265 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.011203 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.008127 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.009309 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.012191 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020381 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.022826 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.019954 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009213 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.012767 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.015622 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.013718 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012410 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011476 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.012146 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012521 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.008490 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008530 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.018922 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.008304 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.016264 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008415 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008062 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.010658 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.007145 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.013068 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.197619 Printed all double excitations greater than 0.006154 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9128539415 Total MP2 energy: -107.1865641254 Total CC2 energy: -107.1899231920 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2426447 | 6.60270 | 53254.348 | 92.68 | | ^1A1 | 2 | 0.3240034 | 8.81658 | 71110.536 | 92.70 | | ^1A1 | 3 | 0.3303213 | 8.98850 | 72497.152 | 93.27 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2419030 | 6.58251 | 53091.561 | 97.07 | | ^3A1 | 2 | 0.3211696 | 8.73947 | 70488.589 | 97.20 | | ^3A1 | 3 | 0.3243153 | 8.82507 | 71178.989 | 97.64 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2617609 | 7.12288 | 57449.886 | 92.90 | | ^1B1 | 2 | 0.3126874 | 8.50866 | 68626.943 | 92.67 | | ^1B1 | 3 | 0.3430784 | 9.33564 | 75297.011 | 93.06 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2607277 | 7.09476 | 57223.115 | 97.50 | | ^3B1 | 2 | 0.3115508 | 8.47773 | 68377.504 | 97.13 | | ^3B1 | 3 | 0.3408750 | 9.27568 | 74813.406 | 97.45 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2617609 | 7.12288 | 57449.886 | 92.90 | | ^1B2 | 2 | 0.3126874 | 8.50866 | 68626.943 | 92.67 | | ^1B2 | 3 | 0.3430784 | 9.33564 | 75297.011 | 93.06 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2607277 | 7.09476 | 57223.115 | 97.50 | | ^3B2 | 2 | 0.3115508 | 8.47773 | 68377.504 | 97.13 | | ^3B2 | 3 | 0.3408750 | 9.27568 | 74813.406 | 97.45 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3303212 | 8.98850 | 72497.126 | 92.96 | | ^1A2 | 2 | 0.3315634 | 9.02230 | 72769.754 | 93.18 | | ^1A2 | 3 | 0.4085344 | 11.11679 | 89662.929 | 92.87 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3283305 | 8.93433 | 72060.210 | 97.60 | | ^3A2 | 2 | 0.3312444 | 9.01362 | 72699.736 | 97.47 | | ^3A2 | 3 | 0.4068115 | 11.06990 | 89284.811 | 97.41 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9472785245 2 ^1A1 -106.8659197474 3 ^1A1 -106.8596018598 1 ^3A1 -106.9480202384 2 ^3A1 -106.8687535454 3 ^3A1 -106.8656078508 1 ^1B1 -106.9281622506 2 ^1B1 -106.8772358272 3 ^1B1 -106.8468447653 1 ^3B1 -106.9291954928 2 ^3B1 -106.8783723588 3 ^3B1 -106.8490482280 1 ^1B2 -106.9281622506 2 ^1B2 -106.8772358272 3 ^1B2 -106.8468447653 1 ^3B2 -106.9291954928 2 ^3B2 -106.8783723588 3 ^3B2 -106.8490482280 1 ^1A2 -106.8596019775 2 ^1A2 -106.8583597921 3 ^1A2 -106.7813888231 1 ^3A2 -106.8615927134 2 ^3A2 -106.8586788204 3 ^3A2 -106.7831116570 Total SCF energy: -106.9128539415 Total RSTAR energy: -107.1899231920 Total CCSD energy: -107.1850142417 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2806766 | 7.63760 | 61601.395 | 95.48 | | ^1A1 | 2 | 0.3570643 | 9.71621 | 78366.558 | 95.52 | | ^1A1 | 3 | 0.3627742 | 9.87159 | 79619.734 | 95.58 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2788542 | 7.58801 | 61201.421 | 98.38 | | ^3A1 | 2 | 0.3462941 | 9.42314 | 76002.766 | 98.70 | | ^3A1 | 3 | 0.3591377 | 9.77263 | 78821.612 | 98.44 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2904762 | 7.90426 | 63752.149 | 95.33 | | ^1B1 | 2 | 0.3493608 | 9.50659 | 76675.828 | 95.55 | | ^1B1 | 3 | 0.3722661 | 10.12988 | 81702.961 | 95.52 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2871229 | 7.81301 | 63016.194 | 98.50 | | ^3B1 | 2 | 0.3470644 | 9.44410 | 76171.838 | 98.46 | | ^3B1 | 3 | 0.3690559 | 10.04252 | 80998.412 | 98.53 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2904762 | 7.90426 | 63752.149 | 95.33 | | ^1B2 | 2 | 0.3493608 | 9.50659 | 76675.828 | 95.55 | | ^1B2 | 3 | 0.3722661 | 10.12988 | 81702.961 | 95.52 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2871229 | 7.81301 | 63016.194 | 98.50 | | ^3B2 | 2 | 0.3470644 | 9.44410 | 76171.838 | 98.46 | | ^3B2 | 3 | 0.3690559 | 10.04252 | 80998.412 | 98.53 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3570618 | 9.71615 | 78366.013 | 95.35 | | ^1A2 | 2 | 0.3584519 | 9.75397 | 78671.091 | 95.58 | | ^1A2 | 3 | 0.4388939 | 11.94291 | 96326.083 | 95.44 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3532659 | 9.61285 | 77532.893 | 98.60 | | ^3A2 | 2 | 0.3579121 | 9.73928 | 78552.620 | 98.52 | | ^3A2 | 3 | 0.4367136 | 11.88358 | 95847.560 | 98.52 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9043376321 2 ^1A1 -106.8279499263 3 ^1A1 -106.8222400362 1 ^3A1 -106.9061600449 2 ^3A1 -106.8387201551 3 ^3A1 -106.8258765487 1 ^1B1 -106.8945380752 2 ^1B1 -106.8356534622 3 ^1B1 -106.8127481561 1 ^3B1 -106.8978913345 2 ^3B1 -106.8379498096 3 ^3B1 -106.8159583186 1 ^1B2 -106.8945380752 2 ^1B2 -106.8356534622 3 ^1B2 -106.8127481561 1 ^3B2 -106.8978913345 2 ^3B2 -106.8379498096 3 ^3B2 -106.8159583186 1 ^1A2 -106.8279524117 2 ^1A2 -106.8265623723 3 ^1A2 -106.7461203112 1 ^3A2 -106.8317483871 2 ^3A2 -106.8271021681 3 ^3A2 -106.7483006193 Total SCF energy: -106.9128539415 Total RSTAR energy: -107.1850142417 Total CC3 energy: -107.1929930451 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2776394 | 7.55495 | 60934.812 | 91.89 | | ^1A1 | 2 | 0.3572270 | 9.72064 | 78402.257 | 92.89 | | ^1A1 | 3 | 0.3609424 | 9.82174 | 79217.695 | 92.14 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2762172 | 7.51625 | 60622.673 | 96.80 | | ^3A1 | 2 | 0.3480505 | 9.47094 | 76388.251 | 97.81 | | ^3A1 | 3 | 0.3579251 | 9.73964 | 78555.488 | 96.96 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2895244 | 7.87836 | 63543.255 | 92.27 | | ^1B1 | 2 | 0.3475381 | 9.45699 | 76275.791 | 92.16 | | ^1B1 | 3 | 0.3724165 | 10.13397 | 81735.970 | 92.60 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2871536 | 7.81385 | 63022.920 | 97.36 | | ^3B1 | 2 | 0.3457161 | 9.40741 | 75875.920 | 97.10 | | ^3B1 | 3 | 0.3696088 | 10.05757 | 81119.749 | 97.41 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2895244 | 7.87836 | 63543.255 | 92.27 | | ^1B2 | 2 | 0.3475381 | 9.45699 | 76275.791 | 92.16 | | ^1B2 | 3 | 0.3724165 | 10.13397 | 81735.970 | 92.60 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2871536 | 7.81385 | 63022.920 | 97.36 | | ^3B2 | 2 | 0.3457161 | 9.40741 | 75875.920 | 97.10 | | ^3B2 | 3 | 0.3696088 | 10.05757 | 81119.749 | 97.41 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3572214 | 9.72049 | 78401.033 | 92.57 | | ^1A2 | 2 | 0.3586692 | 9.75988 | 78718.782 | 92.78 | | ^1A2 | 3 | 0.4387487 | 11.93896 | 96294.215 | 92.45 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3541388 | 9.63661 | 77724.477 | 97.63 | | ^3A2 | 2 | 0.3582942 | 9.74968 | 78636.481 | 97.51 | | ^3A2 | 3 | 0.4369114 | 11.88896 | 95890.970 | 97.36 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9153536095 2 ^1A1 -106.8357660724 3 ^1A1 -106.8320506646 1 ^3A1 -106.9167758226 2 ^3A1 -106.8449425617 3 ^3A1 -106.8350679018 1 ^1B1 -106.9034686707 2 ^1B1 -106.8454549651 3 ^1B1 -106.8205765610 1 ^3B1 -106.9058394918 2 ^3B1 -106.8472769146 3 ^3B1 -106.8233842673 1 ^1B2 -106.9034686707 2 ^1B2 -106.8454549651 3 ^1B2 -106.8205765610 1 ^3B2 -106.9058394918 2 ^3B2 -106.8472769146 3 ^3B2 -106.8233842673 1 ^1A2 -106.8357716522 2 ^1A2 -106.8343238794 3 ^1A2 -106.7542443129 1 ^3A2 -106.8388542655 2 ^3A2 -106.8346988727 3 ^3A2 -106.7560816362 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 5859.367 717.291 Date and time (Linux) : Wed Oct 9 17:24:44 2019 Host name : nazare078.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 37 minutes 41 seconds Total wall time used in DALTON: 11 minutes 58 seconds Date and time (Linux) : Wed Oct 9 17:24:44 2019 Host name : nazare078.cluster