************************************************************************ *************** 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 17:12:39 2019 Host name : nazare065.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ-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 2.100 ******************************************************************* *********** 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 0.56636347 Isotope 1 3 : 0.00000000 0.00000000 -1.53363653 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 -1.5336365256 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5663634744 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 : 1.111272 0.000000 Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.111272 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 6.327525 0.000000 1.000000 0.000000 IC 6.327525 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 79869.93 MHz ( 2.664174 cm-1) @ Nuclear repulsion energy : 12.857142857143 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 0.49636169 1.26162550 4.20832969 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 1.07 seconds Total CPU time used in HERMIT: 1.10 seconds Total wall time used in HERMIT: 0.18 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 -26.383409 -2.629081 -1.527804 -0.663935 -0.180053 -0.104918 Huckel EWMO eigenvalues for symmetry : 2 -0.740977 -0.119023 Huckel EWMO eigenvalues for symmetry : 3 -0.740977 -0.119023 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:12:39 2019 Host name : nazare065.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -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 0.56 seconds WALL time used in FORMSUP is 0.69 seconds @ 1 -106.677820027 1.93D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.965753 @ MULPOP Li 0.80; F -0.80; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.807935375 7.34D-01 -1.30D-01 4 1 1 0 Virial theorem: -V/T = 2.000166 @ MULPOP Li 0.32; F -0.32; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.829000919 1.76D-01 -2.11D-02 4 1 1 0 Virial theorem: -V/T = 1.988046 @ MULPOP Li 0.35; F -0.35; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -106.831907972 3.85D-02 -2.91D-03 4 1 1 0 Virial theorem: -V/T = 1.990333 @ MULPOP Li 0.32; F -0.32; ----------------------------------------------------------------------------- @ 5 -106.832218767 9.44D-03 -3.11D-04 4 1 1 0 Virial theorem: -V/T = 1.990181 @ MULPOP Li 0.32; F -0.32; ----------------------------------------------------------------------------- @ 6 -106.832241385 1.89D-03 -2.26D-05 4 1 1 0 Virial theorem: -V/T = 1.990207 @ MULPOP Li 0.32; F -0.32; ----------------------------------------------------------------------------- @ 7 -106.832242162 3.06D-04 -7.77D-07 4 1 1 0 Virial theorem: -V/T = 1.990217 @ MULPOP Li 0.32; F -0.32; ----------------------------------------------------------------------------- @ 8 -106.832242175 4.51D-05 -1.27D-08 4 1 1 0 Virial theorem: -V/T = 1.990216 @ MULPOP Li 0.32; F -0.32; ----------------------------------------------------------------------------- @ 9 -106.832242176 8.67D-06 -3.19D-10 4 1 1 0 Virial theorem: -V/T = 1.990216 @ MULPOP Li 0.32; F -0.32; ----------------------------------------------------------------------------- @ 10 -106.832242176 1.44D-06 -1.13D-11 4 1 1 0 Virial theorem: -V/T = 1.990216 @ MULPOP Li 0.32; F -0.32; ----------------------------------------------------------------------------- @ 11 -106.832242176 3.12D-07 -3.98D-13 4 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -106.832242175514 3.12D-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 -26.13038005 -2.41200725 -1.41375834 -0.53119556 0.00994853 0.06003034 0.11666280 0.19395184 0.23860010 0.30232978 0.39413273 0.57948232 0.75016939 0.75045205 0.77054992 1.00115243 1.16159592 1.33379694 1.62420026 2.28353498 2.58037002 3.34952775 3.95016987 4.89711576 2 B1 -0.54189391 0.04199324 0.15202828 0.27463368 0.42765970 0.73931766 0.77664036 0.91759659 1.03611290 1.39514002 2.83827944 4.43775978 7.48173434 7.50006366 9.20735069 9.51493040 3 B2 -0.54189391 0.04199324 0.15202828 0.27463368 0.42765970 0.73931766 0.77664036 0.91759659 1.03611290 1.39514002 2.83827944 4.43775978 7.48173434 7.50006366 9.20735069 9.51493040 4 A2 0.23860010 0.75045205 0.77054992 2.58037002 7.47845064 9.12604534 E(LUMO) : 0.00994853 au (symmetry 1) - E(HOMO) : -0.53119556 au (symmetry 1) ------------------------------------------ gap : 0.54114408 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.669 0.721 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.832242175514 @ Nuclear repulsion: 12.857142857143 @ Electronic energy: -119.689385032657 @ Final gradient norm: 0.000000311535 Date and time (Linux) : Wed Oct 9 17:12:40 2019 Host name : nazare065.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s -0.0001 0.9691 0.1553 -0.0480 0.0304 -0.0086 -0.0491 2 Li :s 0.0001 0.0395 -0.5423 0.9181 -0.2236 0.1538 -0.8657 3 Li :s 0.0039 -0.0330 0.0997 -0.2235 0.4880 -0.2090 -0.8210 4 Li :s 0.0003 -0.0206 0.2649 -0.4511 -1.2373 0.8302 2.7703 5 Li :pz 0.0052 -0.0587 -0.5802 1.4449 0.1139 0.4364 0.8714 6 Li :pz -0.0029 0.0296 0.3029 -0.8104 -0.0076 -0.9926 0.4078 7 Li :pz -0.0019 0.0229 0.2222 -0.5494 0.4497 1.0955 -0.8391 8 Li :dxx -0.0003 0.0012 0.0254 -0.0429 -0.0202 -0.0135 0.0219 9 Li :dyy -0.0003 0.0012 0.0254 -0.0429 -0.0202 -0.0135 0.0219 10 Li :dzz 0.0001 0.0016 -0.0179 0.0606 -0.0263 0.0359 0.0816 11 Li :dxx -0.0005 0.0007 0.0240 -0.0334 0.0856 -0.0409 -0.3142 12 Li :dyy -0.0005 0.0007 0.0240 -0.0334 0.0856 -0.0409 -0.3142 13 Li :dzz -0.0003 0.0013 0.0270 -0.0759 0.0642 -0.1594 -0.4722 14 Li :fxxz 0.0001 0.0013 0.0087 -0.0206 0.0034 0.0261 -0.0247 15 Li :fyyz 0.0001 0.0013 0.0087 -0.0206 0.0034 0.0261 -0.0247 16 Li :fzzz 0.0001 0.0018 -0.0006 -0.0017 0.0033 0.0259 -0.0296 17 F :s 0.9945 -0.0028 0.0061 0.0069 -0.0007 0.0060 0.0088 18 F :s -0.0182 0.1382 -0.9462 -0.0028 0.0250 -0.0321 0.0291 19 F :s 0.0072 -0.0026 -0.0151 0.0319 -0.0040 -0.0033 0.0038 20 F :s -0.0030 -0.0140 0.1671 -0.4566 0.0648 -0.1307 -0.2216 21 F :pz -0.0004 -0.0808 0.0246 -0.9639 0.0150 -0.0346 -0.0034 22 F :pz 0.0000 0.0027 0.0286 -0.0180 0.0023 -0.0213 -0.0033 23 F :pz 0.0009 0.0131 -0.0235 0.0348 -0.0136 0.0578 0.1413 27 F :dxx 0.0030 -0.0024 -0.0133 0.0230 -0.0047 0.0009 0.0064 28 F :dyy 0.0030 -0.0024 -0.0133 0.0230 -0.0047 0.0009 0.0064 29 F :dzz 0.0029 0.0050 -0.0207 0.0361 -0.0012 -0.0034 0.0007 Orbital 8 9 10 11 12 13 14 1 Li :s -0.0848 0.0000 -0.0438 -0.1229 0.1845 0.0078 0.0000 2 Li :s -0.7519 0.0000 0.0024 0.4262 0.5792 0.1521 0.0000 3 Li :s -0.5144 -0.0000 -0.4010 0.4003 -0.6665 -0.8632 -0.0000 4 Li :s 1.4810 -0.0000 -0.5506 1.7035 -1.1439 -0.2700 -0.0000 5 Li :pz 0.8012 -0.0000 -1.7761 -0.3884 -1.8474 0.0247 -0.0000 6 Li :pz -1.9137 0.0000 2.5269 1.0938 2.4339 0.4808 0.0000 7 Li :pz 0.4303 0.0000 0.0843 -0.1526 0.2613 -0.1559 0.0000 8 Li :dxx 0.0980 -0.1287 0.1742 0.0801 -0.3899 0.1944 0.6046 9 Li :dyy 0.0980 0.1287 0.1742 0.0801 -0.3899 0.1944 -0.6046 10 Li :dzz 0.0274 -0.0000 -0.1365 0.3325 0.0633 -0.0926 -0.0000 11 Li :dxx -0.4045 0.5862 -0.0835 -0.6930 0.5351 0.0112 -0.3843 12 Li :dyy -0.4045 -0.5862 -0.0835 -0.6930 0.5351 0.0112 0.3843 13 Li :dzz 0.2209 0.0000 0.8854 -0.8890 0.0350 0.4271 0.0000 14 Li :fxxz 0.0875 -0.0202 -0.0462 -0.1180 -0.2561 -0.4797 -0.2801 15 Li :fyyz 0.0875 0.0202 -0.0462 -0.1180 -0.2561 -0.4797 0.2801 16 Li :fzzz 0.0936 -0.0000 -0.0731 -0.1212 -0.2907 0.2461 -0.0000 17 F :s 0.0095 -0.0000 -0.0338 0.0198 -0.0129 -0.0066 -0.0000 18 F :s 0.1332 -0.0000 -0.2652 0.1156 0.1761 0.0385 -0.0000 19 F :s 0.0547 -0.0000 0.0982 0.0104 -0.1275 -0.0901 -0.0000 20 F :s -0.3517 0.0000 -0.2186 -0.5191 1.3028 0.1011 0.0000 21 F :pz -0.0040 0.0000 -0.2122 0.0071 -0.1790 -0.1031 0.0000 22 F :pz -0.0719 -0.0000 0.1045 -0.0225 0.1180 0.0649 -0.0000 23 F :pz -0.0155 -0.0000 -0.4012 0.3449 0.0350 -0.5592 -0.0000 24 F :dxx 0.0040 -0.0001 0.0128 -0.0014 -0.0111 -0.0077 -0.0008 25 F :dyy 0.0040 0.0001 0.0128 -0.0014 -0.0111 -0.0077 0.0008 26 F :dzz 0.0045 0.0000 0.0101 0.0004 -0.0074 -0.0064 0.0000 27 F :dxx 0.0391 0.0078 0.0638 0.0177 -0.1059 -0.0818 0.0091 28 F :dyy 0.0391 -0.0078 0.0638 0.0177 -0.1059 -0.0818 -0.0091 29 F :dzz 0.0500 -0.0000 0.0837 -0.0019 -0.0986 -0.0517 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.5250 -0.2039 -0.1242 0.6865 -3.4591 0.4399 0.0000 2 Li :px 0.2203 0.5715 1.9142 -1.3813 3.6535 -0.3129 0.0000 3 Li :px 0.2102 -1.1778 -0.9851 0.1392 0.7089 -0.1475 -0.0000 4 Li :dxz -0.0368 -0.0201 0.0416 0.3141 0.2918 -0.4844 0.0000 5 Li :dxz -0.0158 0.0986 -0.3988 -1.1384 -0.3928 0.5281 -0.0000 6 Li :fxxx 0.0081 -0.0200 -0.0679 0.0396 -0.2163 -0.1224 -0.2041 7 Li :fxyy 0.0081 -0.0200 -0.0679 0.0396 -0.2163 -0.1224 0.6124 8 Li :fxzz -0.0012 -0.0214 -0.0706 0.1053 -0.1703 0.6909 -0.0000 9 F :px -0.8887 0.0620 -0.1289 0.2287 0.2735 0.0220 -0.0000 10 F :px -0.0306 0.0061 -0.0329 -0.1328 -0.1068 -0.0193 0.0000 11 F :px -0.0164 0.0143 -0.0052 0.0595 0.1474 -0.5129 -0.0000 13 F :dxz 0.0229 -0.0015 0.0070 0.0048 0.0292 0.0246 -0.0000 14 F :fxxx 0.0020 -0.0005 0.0023 0.0102 0.0079 0.0024 -0.0000 15 F :fxyy 0.0020 -0.0005 0.0023 0.0102 0.0079 0.0024 0.0001 16 F :fxzz -0.0008 -0.0004 0.0017 0.0110 0.0076 0.0025 -0.0000 Orbital 8 9 10 11 1 Li :px 1.0519 -7.5987 -5.5013 -6.3621 2 Li :px 0.7786 3.3060 3.2102 3.3064 3 Li :px -0.7772 3.1125 2.0346 2.4506 4 Li :dxz -1.6801 -1.6582 -1.7407 -1.3804 5 Li :dxz 0.4410 0.3587 -0.2810 0.1913 6 Li :fxxx -0.2429 0.3706 0.0038 0.1356 7 Li :fxyy -0.2429 0.3706 0.0038 0.1356 8 Li :fxzz -0.9088 -0.4013 -0.8777 -0.3207 9 F :px 0.2306 0.3447 -0.1109 -0.3342 10 F :px 0.0038 0.1467 -1.6836 0.1237 11 F :px 1.3354 1.4227 4.1490 2.0716 12 F :dxz 0.0039 0.0196 0.0126 0.0021 13 F :dxz -0.0585 -0.0147 0.0736 -1.1621 14 F :fxxx -0.0024 -0.0116 0.1087 -0.0187 15 F :fxyy -0.0024 -0.0116 0.1087 -0.0187 16 F :fxzz -0.0011 -0.0110 0.1086 -0.0122 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.5250 -0.2039 -0.1242 0.6865 -3.4591 0.4399 -0.0000 2 Li :py 0.2203 0.5715 1.9142 -1.3813 3.6535 -0.3129 0.0000 3 Li :py 0.2102 -1.1778 -0.9851 0.1392 0.7089 -0.1475 0.0000 4 Li :dyz -0.0368 -0.0201 0.0416 0.3141 0.2918 -0.4844 -0.0000 5 Li :dyz -0.0158 0.0986 -0.3988 -1.1384 -0.3928 0.5281 0.0000 6 Li :fxxy 0.0081 -0.0200 -0.0679 0.0396 -0.2163 -0.1224 0.6124 7 Li :fyyy 0.0081 -0.0200 -0.0679 0.0396 -0.2163 -0.1224 -0.2041 8 Li :fyzz -0.0012 -0.0214 -0.0706 0.1053 -0.1703 0.6909 -0.0000 9 F :py -0.8887 0.0620 -0.1289 0.2287 0.2735 0.0220 0.0000 10 F :py -0.0306 0.0061 -0.0329 -0.1328 -0.1068 -0.0193 -0.0000 11 F :py -0.0164 0.0143 -0.0052 0.0595 0.1474 -0.5129 0.0000 13 F :dyz 0.0229 -0.0015 0.0070 0.0048 0.0292 0.0246 0.0000 14 F :fxxy 0.0020 -0.0005 0.0023 0.0102 0.0079 0.0024 0.0001 15 F :fyyy 0.0020 -0.0005 0.0023 0.0102 0.0079 0.0024 -0.0000 16 F :fyzz -0.0008 -0.0004 0.0017 0.0110 0.0076 0.0025 -0.0000 Orbital 8 9 10 11 1 Li :py 1.0519 -7.5987 -5.5013 -6.3621 2 Li :py 0.7786 3.3060 3.2102 3.3064 3 Li :py -0.7772 3.1125 2.0346 2.4506 4 Li :dyz -1.6801 -1.6582 -1.7407 -1.3804 5 Li :dyz 0.4410 0.3587 -0.2810 0.1913 6 Li :fxxy -0.2429 0.3706 0.0038 0.1356 7 Li :fyyy -0.2429 0.3706 0.0038 0.1356 8 Li :fyzz -0.9088 -0.4013 -0.8777 -0.3207 9 F :py 0.2306 0.3447 -0.1109 -0.3342 10 F :py 0.0038 0.1467 -1.6836 0.1237 11 F :py 1.3354 1.4227 4.1490 2.0716 12 F :dyz 0.0039 0.0196 0.0126 0.0021 13 F :dyz -0.0585 -0.0147 0.0736 -1.1621 14 F :fxxy -0.0024 -0.0116 0.1087 -0.0187 15 F :fyyy -0.0024 -0.0116 0.1087 -0.0187 16 F :fyzz -0.0011 -0.0110 0.1086 -0.0122 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :dxy -0.2575 -1.2093 0.8014 -0.3267 0.0653 0.1211 2 Li :dxy 1.1724 0.7686 -0.4645 0.1217 -0.0406 -0.0432 3 Li :fxyz -0.0404 0.5602 0.8323 -0.3088 0.0165 0.1175 4 F :dxy -0.0003 0.0016 0.0167 -0.0076 -0.0291 1.1719 5 F :dxy 0.0156 -0.0182 -0.0073 1.0782 0.0046 -0.6459 6 F :fxyz -0.0012 0.0014 0.0006 -0.0045 1.0007 0.0313 Total CPU time used in SIRIUS : 0.74 seconds Total wall time used in SIRIUS : 0.73 seconds Date and time (Linux) : Wed Oct 9 17:12:40 2019 Host name : nazare065.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1304 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4120 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 : -107.1026929117497843 Iter. 1: Coupled cluster CC2 energy : -107.1025694443874556 Iter. 2: Coupled cluster CC2 energy : -107.1051903308800775 Iter. 3: Coupled cluster CC2 energy : -107.1059661439990407 Iter. 4: Coupled cluster CC2 energy : -107.1058490385522788 Iter. 5: Coupled cluster CC2 energy : -107.1058399707027036 Iter. 6: Coupled cluster CC2 energy : -107.1058601925679312 Iter. 7: Coupled cluster CC2 energy : -107.1058615580300994 Iter. 8: Coupled cluster CC2 energy : -107.1058599365020996 Iter. 9: Coupled cluster CC2 energy : -107.1058601028622519 Iter. 10: Coupled cluster CC2 energy : -107.1058601525234764 Iter. 11: Coupled cluster CC2 energy : -107.1058601715467091 Iter. 12: Coupled cluster CC2 energy : -107.1058601706818649 CC2 energy converged to within 0.10D-07 is -107.105860170682 Final 2-norm of the CC vector function: 1.71406308D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.8322421755 Total MP2 energy: -107.1026929117 Total CC2 energy: -107.1058601707 +--------------------------------------------+ ! 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 0.2402745484 6.5382030512 2 0.3213646720 8.7447775604 3 0.3537152597 9.6250818317 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.865585622325113 @@ 1 2 -106.784495498713255 @@ 1 3 -106.752144911014000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8649 % Double Excitation Contribution : 7.1351 % ||T1||/||T2|| : 3.6077 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 | | 0.832992 | | 1 1 | 2 2 | 30 | | -0.296393 | | 1 1 | 3 2 | 31 | | 0.311080 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.068531 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.060578 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.056585 | | 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.063798 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.060578 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.056585 | | 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.063798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.192733 Printed all double excitations greater than 0.053423 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8236 % Double Excitation Contribution : 7.1764 % ||T1||/||T2|| : 3.5965 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 | | 0.239169 | | 1 1 | 2 2 | 30 | | 0.842031 | | 1 1 | 3 2 | 31 | | 0.292964 | | 1 1 | 4 2 | 32 | | -0.198211 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.080237 | | 2 1 2 1 | 2 2 1 2 | 58 30 | 1683 | 0.056842 | | 2 1 2 1 | 3 2 1 2 | 59 30 | 1741 | -0.062821 | | 2 1 2 1 | 4 2 1 2 | 60 30 | 1800 | -0.057191 | | 3 1 3 1 | 2 2 1 2 | 73 30 | 2658 | 0.056842 | | 3 1 3 1 | 3 2 1 2 | 74 30 | 2731 | -0.062821 | | 3 1 3 1 | 4 2 1 2 | 75 30 | 2805 | -0.057191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.192690 Printed all double excitations greater than 0.053578 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4970 % Double Excitation Contribution : 6.5030 % ||T1||/||T2|| : 3.7918 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 | | 0.610058 | | 2 2 | 2 1 | 58 | | -0.285545 | | 3 3 | 1 1 | 72 | | -0.610058 | | 3 3 | 2 1 | 73 | | 0.285545 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.060598 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.051822 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.060598 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.051822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.193388 Printed all double excitations greater than 0.051002 -------------------------- 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 0.2394276005 6.5151564284 2 0.3186384404 8.6705930266 3 0.3470623040 9.4440456978 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.866432570153648 @@ 1 2 -106.787221730253080 @@ 1 3 -106.758797866724592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2174 % Double Excitation Contribution (+/-): 0.9958 % / 1.7868 % ||T1||/||T2|| : 5.9108 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 | | 0.845967 | | 1 1 | 2 2 | 30 | | -0.314687 | | 1 1 | 3 2 | 31 | | 0.314049 | | 1 1 | 4 2 | 32 | | 0.205816 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.033908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197198 Printed all double excitations greater than 0.033363 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1915 % Double Excitation Contribution (+/-): 1.0263 % / 1.7822 % ||T1||/||T2|| : 5.8827 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 | | 0.256534 | | 1 1 | 2 2 | 30 | | 0.844656 | | 1 1 | 3 2 | 31 | | 0.308084 | | 1 1 | 4 2 | 32 | | -0.205384 | | 1 1 | 6 2 | 34 | | 0.214223 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.035052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.197171 Printed all double excitations greater than 0.033517 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8009 % Double Excitation Contribution (+/-): 0.8577 % / 1.3414 % ||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 | | 0.593253 | | 2 2 | 2 1 | 58 | | -0.324841 | | 3 3 | 1 1 | 72 | | 0.593253 | | 3 3 | 2 1 | 73 | | -0.324841 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.006262 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (+) 1604 | -0.007326 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.007493 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | 0.006461 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.009068 | | 2 1 2 1 | 1 15 1 1 | 57 15 | (+) 1611 | -0.006005 | | 2 1 2 1 | 1 15 1 1 | 57 15 | (-) 1611 | 0.006479 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | 0.006985 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | -0.009611 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.019690 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.021041 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.008548 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.008714 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.009740 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.009965 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.012113 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.012553 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (+) 1693 | -0.006365 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.006472 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | 0.008563 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | -0.009131 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.008979 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.009965 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.008767 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.009017 | | 2 1 2 1 | 1 16 1 2 | 57 44 | (+) 1640 | 0.006364 | | 2 1 2 1 | 1 16 1 2 | 57 44 | (-) 1640 | -0.006791 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.006262 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (+) 2564 | -0.007326 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.007493 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | 0.006461 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.009068 | | 3 1 3 1 | 1 15 1 1 | 72 15 | (+) 2571 | -0.006005 | | 3 1 3 1 | 1 15 1 1 | 72 15 | (-) 2571 | 0.006479 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | 0.006985 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | -0.009611 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.019690 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.021041 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.008548 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.008714 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.009740 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.009965 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.012113 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.012553 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (+) 2668 | -0.006365 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.006472 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | 0.008563 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | -0.009131 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.008979 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.009965 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.008767 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.009017 | | 3 1 3 1 | 1 16 1 2 | 72 44 | (+) 2600 | 0.006364 | | 3 1 3 1 | 1 16 1 2 | 72 44 | (-) 2600 | -0.006791 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.017079 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.022311 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.022414 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.011027 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.016091 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.017947 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.008122 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.010355 | | 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.009068 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.008859 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.022115 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.023412 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.014776 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.019923 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.019352 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.019024 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.019320 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.009107 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.009937 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.012298 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.013938 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.014077 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.015734 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.023412 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.014776 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.017714 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.009593 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.007004 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.011068 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.008867 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.006247 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.007831 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.006091 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.007665 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.019923 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.019352 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.009593 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.007004 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.019024 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.019320 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.011068 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.008867 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.009107 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.009937 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.012298 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.013938 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | 0.006247 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | -0.007831 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.014077 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.015734 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.006091 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.007665 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.017079 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.022311 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.022414 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.011027 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.016091 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.017947 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.008122 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.010355 | | 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.009068 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.008859 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006102 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.006701 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.006701 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006102 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.006701 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.006701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.197789 Printed all double excitations greater than 0.005932 ******************************************************************************* -------------------------- 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 0.2837485525 7.7211908825 2 0.3119161979 8.4876715017 3 0.3646079765 9.9214877344 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.822111618132098 @@ 2 2 -106.793943972805991 @@ 2 3 -106.741252194188050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2040 % Double Excitation Contribution : 6.7960 % ||T1||/||T2|| : 3.7033 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 | | 0.833837 | | 1 2 | 2 1 | 32 | | -0.306765 | | 1 2 | 3 1 | 33 | | 0.300220 | | 1 2 | 4 1 | 34 | | 0.201383 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.070859 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.062963 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.071358 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.058650 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.054338 | | 1 1 2 1 | 24 13 1 2 | 54 41 | 2614 | 0.056281 | | 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.060650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.193084 Printed all double excitations greater than 0.052138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8129 % Double Excitation Contribution : 7.1871 % ||T1||/||T2|| : 3.5936 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 | | 0.864182 | | 2 1 | 2 2 | 17 | | -0.393932 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.064221 | | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.064229 | | 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.063467 | | 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.062049 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.063063 | | 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.062667 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.075126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.192679 Printed all double excitations greater than 0.053618 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2934 % Double Excitation Contribution : 6.7066 % ||T1||/||T2|| : 3.7297 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 | | 0.253990 | | 1 2 | 2 1 | 32 | | 0.836843 | | 1 2 | 3 1 | 33 | | 0.298319 | | 1 2 | 4 1 | 34 | | -0.203480 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 15 1 2 | 12 43 | 2700 | 0.063581 | | 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.062908 | | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.071613 | | 1 1 2 1 | 8 15 1 2 | 38 43 | 2726 | -0.061864 | | 1 1 2 1 | 21 15 1 2 | 51 43 | 2739 | 0.054390 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.060407 | | 1 1 2 1 | 23 15 1 2 | 53 43 | 2741 | -0.053132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.193177 Printed all double excitations greater than 0.051794 ******************************************************************************* -------------------------- 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 0.2823247324 7.6824467661 2 0.3107895083 8.4570127189 3 0.3625488202 9.8654552413 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.823535438252691 @@ 2 2 -106.795070662376304 @@ 2 3 -106.743311350484021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6339 % Double Excitation Contribution (+/-): 0.7362 % / 1.6299 % ||T1||/||T2|| : 6.4237 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 | | 0.842781 | | 1 2 | 2 1 | 32 | | -0.328367 | | 1 2 | 3 1 | 33 | | 0.301357 | | 1 2 | 4 1 | 34 | | 0.223413 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.031594 | | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.031266 | | 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.033701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.197620 Printed all double excitations greater than 0.030764 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2058 % Double Excitation Contribution (+/-): 0.9740 % / 1.8201 % ||T1||/||T2|| : 5.8982 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 | | 0.876064 | | 2 1 | 2 2 | 17 | | -0.414095 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.038007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.197186 Printed all double excitations greater than 0.033432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5282 % Double Excitation Contribution (+/-): 0.7833 % / 1.6885 % ||T1||/||T2|| : 6.2814 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 | | 0.287757 | | 1 2 | 2 1 | 32 | | 0.836855 | | 1 2 | 3 1 | 33 | | 0.303037 | | 1 2 | 4 1 | 34 | | -0.225304 | | 1 2 | 6 1 | 36 | | 0.203009 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.032903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.197513 Printed all double excitations greater than 0.031444 ******************************************************************************* -------------------------- 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 0.2837485525 7.7211908825 2 0.3119161979 8.4876715017 3 0.3646079765 9.9214877344 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.822111618132084 @@ 3 2 -106.793943972805991 @@ 3 3 -106.741252194188036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2040 % Double Excitation Contribution : 6.7960 % ||T1||/||T2|| : 3.7033 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 | | 0.833837 | | 1 3 | 2 1 | 38 | | -0.306765 | | 1 3 | 3 1 | 39 | | 0.300220 | | 1 3 | 4 1 | 40 | | 0.201383 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.058650 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.054338 | | 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.060650 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.070859 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.062963 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.071358 | | 1 1 3 1 | 22 21 1 2 | 58 49 | 3130 | 0.056281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.193084 Printed all double excitations greater than 0.052138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8129 % Double Excitation Contribution : 7.1871 % ||T1||/||T2|| : 3.5936 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 | | 0.864182 | | 3 1 | 2 2 | 17 | | -0.393932 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.062049 | | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.063063 | | 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.062667 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.064221 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.064229 | | 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.063467 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.075126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.192679 Printed all double excitations greater than 0.053618 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2934 % Double Excitation Contribution : 6.7066 % ||T1||/||T2|| : 3.7297 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 | | 0.253990 | | 1 3 | 2 1 | 38 | | 0.836843 | | 1 3 | 3 1 | 39 | | 0.298319 | | 1 3 | 4 1 | 40 | | -0.203480 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 2 2 | 16 51 | 3216 | 0.063581 | | 1 1 3 1 | 4 23 1 2 | 40 51 | 3240 | 0.054390 | | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.060407 | | 1 1 3 1 | 6 23 1 2 | 42 51 | 3242 | -0.053132 | | 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.062908 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.071613 | | 1 1 3 1 | 21 23 1 2 | 57 51 | 3257 | -0.061864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.193177 Printed all double excitations greater than 0.051794 ******************************************************************************* -------------------------- 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 0.2823247324 7.6824467661 2 0.3107895083 8.4570127189 3 0.3625488202 9.8654552413 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.823535438252676 @@ 3 2 -106.795070662376304 @@ 3 3 -106.743311350484007 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6339 % Double Excitation Contribution (+/-): 0.7362 % / 1.6299 % ||T1||/||T2|| : 6.4237 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 | | 0.842781 | | 1 3 | 2 1 | 38 | | -0.328367 | | 1 3 | 3 1 | 39 | | 0.301357 | | 1 3 | 4 1 | 40 | | 0.223413 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.031594 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.031266 | | 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.033701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.197620 Printed all double excitations greater than 0.030764 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2058 % Double Excitation Contribution (+/-): 0.9740 % / 1.8201 % ||T1||/||T2|| : 5.8982 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 | | 0.876064 | | 3 1 | 2 2 | 17 | | -0.414095 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.038007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.197186 Printed all double excitations greater than 0.033432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5282 % Double Excitation Contribution (+/-): 0.7833 % / 1.6885 % ||T1||/||T2|| : 6.2814 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 | | 0.287757 | | 1 3 | 2 1 | 38 | | 0.836855 | | 1 3 | 3 1 | 39 | | 0.303037 | | 1 3 | 4 1 | 40 | | -0.225304 | | 1 3 | 6 1 | 42 | | 0.203009 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.032903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.197513 Printed all double excitations greater than 0.031444 ******************************************************************************* -------------------------- 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 0.3537152802 9.6250823906 2 0.3549657166 9.6591084967 3 0.4333179751 11.7911819053 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.752144890478107 @@ 4 2 -106.750894454046843 @@ 4 3 -106.672542195589742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2263 % Double Excitation Contribution : 6.7737 % ||T1||/||T2|| : 3.7099 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 | | 0.609190 | | 2 3 | 2 1 | 29 | | -0.285131 | | 3 2 | 1 1 | 13 | | 0.609158 | | 3 2 | 2 1 | 14 | | -0.285115 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.012572 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.012573 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.013777 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.013465 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.013466 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.013778 | | 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.010993 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.018079 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.022180 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.032358 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.036327 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.027682 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.018715 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.022162 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.014727 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.014495 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.044079 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.020908 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.026063 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.019009 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.020636 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.018620 | | 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | 0.014030 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.043658 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.043629 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.042080 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.020592 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.028174 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.031946 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.015925 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.011709 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.013584 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.020411 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.016399 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.020316 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.012936 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.012509 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.010880 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.013075 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.015630 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.018787 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.013391 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.010880 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.013075 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.015629 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.018785 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.013390 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.030767 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.049121 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.049210 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.048051 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.014649 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.022032 | | 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.010991 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.018079 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.044082 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.020908 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.026064 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.019009 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.020637 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.049125 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.049214 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.048052 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.022180 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.032359 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.036329 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.015925 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.011709 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.014648 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.022032 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.018715 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.022162 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.014727 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.014496 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.018621 | | 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | 0.014032 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.027681 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.043662 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.043632 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.042081 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.020592 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.028175 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.031948 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.030766 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.013584 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.020411 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.016399 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.020316 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.012936 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.012510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.193108 Printed all double excitations greater than 0.010411 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4193 % Double Excitation Contribution : 6.5807 % ||T1||/||T2|| : 3.7677 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 | | -0.611413 | | 2 3 | 2 1 | 29 | | 0.282196 | | 3 2 | 1 1 | 13 | | 0.611482 | | 3 2 | 2 1 | 14 | | -0.282223 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.012627 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | -0.012626 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.013837 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.013837 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | 0.013835 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.013835 | | 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.011055 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.018179 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.022258 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.032453 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.036464 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.027303 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.017782 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.021416 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.014498 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.014284 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.044300 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.021002 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.026174 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.019095 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.020727 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.018698 | | 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | 0.014086 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.043438 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.043697 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.042284 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.020745 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.028475 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.032217 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.015735 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.011584 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.012757 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.019242 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.016115 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.019849 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.013168 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.012575 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.010922 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.013130 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | 0.015692 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.018860 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | 0.013442 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.010923 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.013132 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.015694 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.018864 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.013445 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.027303 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.047879 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.049044 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.047972 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.019242 | | 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | 0.011056 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | -0.018178 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.044295 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.021002 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.026172 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.019093 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.020724 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | -0.047870 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.049037 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.047969 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | 0.022257 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | 0.032451 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | -0.036459 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.015732 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.011584 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.019237 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.017778 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.021412 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.014497 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.014283 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | -0.018695 | | 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | -0.014083 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | 0.027301 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | -0.043430 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.043691 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.042281 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | 0.020744 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | 0.028473 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | -0.032212 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | 0.027301 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.012755 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.019238 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.016111 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.019846 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.013167 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.012574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.193307 Printed all double excitations greater than 0.010261 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1674 % Double Excitation Contribution : 6.8326 % ||T1||/||T2|| : 3.6927 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 | | 0.289096 | | 2 3 | 2 1 | 29 | | 0.597405 | | 3 2 | 1 1 | 13 | | 0.289128 | | 3 2 | 2 1 | 14 | | 0.597477 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | 89 | 0.012245 | | 3 2 1 1 | 2 10 1 2 | 2 25 | 1538 | 0.012243 | | 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.013543 | | 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | -0.012984 | | 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | -0.012982 | | 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.013541 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.010712 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.012144 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.015954 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.019280 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.014904 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.044445 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.048222 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.019895 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.031976 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.033941 | | 4 1 1 1 | 4 5 1 2 | 4 33 | 5444 | -0.011736 | | 4 1 1 1 | 6 5 1 2 | 6 33 | 5446 | 0.011832 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.025027 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.010740 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.012929 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.011128 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.011080 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.019757 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.024309 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.019686 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.011217 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.013881 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.017165 | | 3 1 2 1 | 1 28 1 1 | 13 28 | 5243 | -0.010657 | | 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | 0.016083 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.039864 | | 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.020115 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.025574 | | 3 1 2 1 | 13 28 1 1 | 25 28 | 5255 | 0.016405 | | 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | -0.019224 | | 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | 0.018312 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.022201 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.044760 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.038864 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.043254 | | 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.018258 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.028056 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.029709 | | 3 1 2 1 | 7 5 1 2 | 19 33 | 5459 | -0.011262 | | 3 1 2 1 | 9 5 1 2 | 21 33 | 5461 | 0.011807 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.016735 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.023155 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.027274 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.023229 | | 2 1 3 1 | 5 27 1 1 | 32 27 | 5220 | 0.012402 | | 2 1 3 1 | 7 27 1 1 | 34 27 | 5222 | -0.014991 | | 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | 0.017998 | | 2 1 3 1 | 14 27 1 1 | 41 27 | 5229 | -0.013144 | | 2 1 3 1 | 1 28 1 1 | 28 28 | 5258 | 0.014355 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.025091 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.049502 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.010710 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.025023 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.010738 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.012929 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.011128 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.011080 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.023155 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.027270 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.023223 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.012145 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.015955 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.019279 | | 4 2 1 2 | 1 3 1 1 | 1 59 | 6533 | -0.010652 | | 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | 0.016078 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.039863 | | 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | 0.020113 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.025570 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.025082 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.049499 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.044445 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.048220 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.019892 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.031971 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.033937 | | 4 2 1 2 | 1 8 2 1 | 7 64 | 6749 | -0.011734 | | 4 2 1 2 | 3 8 2 1 | 9 64 | 6751 | 0.011830 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.014902 | | 3 2 2 2 | 8 2 1 1 | 20 58 | 6510 | 0.012400 | | 3 2 2 2 | 10 2 1 1 | 22 58 | 6512 | -0.014989 | | 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | 0.017995 | | 3 2 2 2 | 1 3 1 1 | 13 59 | 6545 | 0.016403 | | 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | -0.019221 | | 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | 0.018309 | | 3 2 2 2 | 4 3 1 1 | 16 59 | 6548 | 0.014353 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.019758 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.024305 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.019680 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.011217 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.013881 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.017164 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.016732 | | 2 2 3 2 | 2 2 1 1 | 29 58 | 6519 | -0.013142 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.022193 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.044756 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.038863 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.043252 | | 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.018255 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.028052 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.029705 | | 2 2 3 2 | 7 7 1 1 | 34 63 | 6734 | -0.011260 | | 2 2 3 2 | 9 7 1 1 | 36 63 | 6736 | 0.011805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.193047 Printed all double excitations greater than 0.010456 ******************************************************************************* -------------------------- 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 0.3516151668 9.5679353978 2 0.3546617738 9.6508377921 3 0.4312291153 11.7343411394 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.754245003881692 @@ 4 2 -106.751198396857617 @@ 4 3 -106.674631055365424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6614 % Double Excitation Contribution (+/-): 0.7028 % / 1.6358 % ||T1||/||T2|| : 6.4622 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 | | 0.612821 | | 2 3 | 2 1 | 29 | | -0.305149 | | 3 2 | 1 1 | 13 | | 0.612896 | | 3 2 | 2 1 | 14 | | -0.305188 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006318 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006317 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.006759 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.006921 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.006921 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.006758 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.008207 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.009048 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011139 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.016307 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.018276 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.011790 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.009523 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.011314 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.007977 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.007824 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.020364 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.022072 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.010002 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.010482 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.012533 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.013074 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.008895 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.009521 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.009339 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.010345 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.009103 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.009344 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (+) 5172 | 0.006591 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | -0.007043 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.014796 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020891 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.019101 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.021560 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.018864 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.020952 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.009968 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010344 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.013472 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.014204 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.015262 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.016071 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.007816 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.008483 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.006217 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.008919 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.006452 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.008280 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008263 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.010320 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007124 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.007021 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.006780 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.006756 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.006557 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.007564 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007840 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.006700 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009423 | | 3 1 2 1 | 15 28 1 2 | 27 56 | (+) 6433 | -0.006226 | | 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | 0.006721 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006558 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.007565 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007840 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | 0.006700 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009424 | | 2 1 3 1 | 12 25 1 1 | 39 25 | (+) 5143 | -0.006227 | | 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | 0.006721 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.013337 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023628 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.024359 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.023945 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.009800 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.008206 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.009047 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.020362 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.022070 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.010000 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.010480 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.012531 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.013072 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.008894 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.009519 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.009338 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.010344 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023626 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.024356 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.023942 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011137 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.016305 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.018274 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.007814 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.008481 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.006217 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.009798 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.009521 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.011312 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.007977 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.007823 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.009102 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.009343 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (+) 6462 | 0.006590 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.007042 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.011789 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020889 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.021557 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.020948 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010342 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.014202 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.016069 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.013335 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.014794 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.008918 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.008278 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.010318 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.007020 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.006756 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.019099 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.006450 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.018862 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008262 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.009967 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.013470 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007124 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.015260 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.006780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.197648 Printed all double excitations greater than 0.006117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5414 % Double Excitation Contribution (+/-): 0.7342 % / 1.7244 % ||T1||/||T2|| : 6.2986 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 | | 0.623937 | | 2 3 | 2 1 | 29 | | -0.289874 | | 3 2 | 1 1 | 13 | | -0.623774 | | 3 2 | 2 1 | 14 | | 0.289802 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006440 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006442 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.006896 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.006896 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.006898 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.006898 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.008406 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.009266 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011391 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.016664 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.018671 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.012336 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.009451 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.011117 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.007667 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.007468 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.020838 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.022586 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.010224 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.010709 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.012791 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.013347 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.009093 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.009735 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.009542 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.010568 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.009290 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.009535 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (+) 5172 | -0.006720 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | 0.007184 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.015612 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021609 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.019958 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.022143 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.019604 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.021402 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.010382 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.010535 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.013868 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.014405 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.015654 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.016348 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.007432 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.008078 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.009053 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.006449 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.007950 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.008400 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.010055 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.007077 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.006531 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.006559 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.006323 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.006698 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.007721 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.008005 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.006838 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009621 | | 3 1 2 1 | 15 28 1 2 | 27 56 | (+) 6433 | -0.006351 | | 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | 0.006858 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.006696 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.007719 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.008003 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | -0.006837 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.009619 | | 2 1 3 1 | 12 25 1 1 | 39 25 | (+) 5143 | 0.006349 | | 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | -0.006856 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.015499 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.024948 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.025140 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.024622 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.007077 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.010692 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.008409 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.009270 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.020842 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.022590 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.010227 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.010713 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.012795 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.013351 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.009096 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.009738 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.009544 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.010571 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.024953 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.025146 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.024629 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011395 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.016669 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.018676 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.007434 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.008080 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.007077 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.010694 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.009453 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.011120 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.007669 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.007470 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.009292 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.009537 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (+) 6462 | 0.006721 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.007185 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.012341 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021613 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.022148 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.021408 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010539 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.014410 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.016352 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.015505 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.015616 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.009054 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.007952 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.010057 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.006533 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.006324 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.019962 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.006450 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.019610 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008403 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.010385 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.013872 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007078 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.015658 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.006560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.197526 Printed all double excitations greater than 0.006272 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5228 % Double Excitation Contribution (+/-): 0.7715 % / 1.7057 % ||T1||/||T2|| : 6.2744 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 | | 0.314811 | | 2 3 | 2 1 | 29 | | 0.598504 | | 3 2 | 1 1 | 13 | | 0.314585 | | 3 2 | 2 1 | 14 | | 0.598100 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.006477 | | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | 0.006761 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | -0.006767 | | 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.006483 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.006568 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.008638 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.010420 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.007034 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.022193 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.023029 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.009984 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.016050 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.016978 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.012539 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.013550 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.006732 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.007061 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.021841 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.012846 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.012054 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.013140 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.011816 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.011242 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.006555 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.007512 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.008426 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.009272 | | 3 1 2 1 | 2 28 1 1 | 14 28 | (+) 5244 | 0.007351 | | 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | -0.008045 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.018311 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.019839 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.009386 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.009998 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.012166 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.012717 | | 3 1 2 1 | 13 28 1 1 | 25 28 | (+) 5255 | 0.007611 | | 3 1 2 1 | 13 28 1 1 | 25 28 | (-) 5255 | -0.008185 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.008610 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.009582 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.008870 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.009132 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.012621 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.018735 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.018267 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.019403 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.015649 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.020542 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.009119 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.009166 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.013620 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.014091 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.014185 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.014854 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.008018 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.014668 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.014752 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.013148 | | 2 1 3 1 | 7 27 1 1 | 34 27 | (+) 5222 | -0.007268 | | 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | 0.007465 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (+) 5227 | 0.006378 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.008969 | | 2 1 3 1 | 14 27 1 1 | 41 27 | (-) 5229 | 0.006552 | | 2 1 3 1 | 1 28 1 1 | 28 28 | (+) 5258 | 0.006727 | | 2 1 3 1 | 1 28 1 1 | 28 28 | (-) 5258 | -0.007144 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.014072 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021115 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.012546 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.013558 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.006737 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.007067 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.014679 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.014761 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.013155 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.006573 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.008645 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.010428 | | 4 2 1 2 | 2 3 1 1 | 2 59 | (+) 6534 | 0.007352 | | 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | -0.008046 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.018326 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.019856 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.009393 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.010006 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.012173 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.012724 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.014072 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021129 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.022211 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.023050 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.009990 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.016058 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.016986 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.007043 | | 3 2 2 2 | 10 2 1 1 | 22 58 | (+) 6512 | -0.007272 | | 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | 0.007468 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (+) 6517 | 0.006382 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.008974 | | 3 2 2 2 | 1 3 1 1 | 13 59 | (+) 6545 | 0.007615 | | 3 2 2 2 | 1 3 1 1 | 13 59 | (-) 6545 | -0.008189 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.008614 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.009587 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.008875 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.009136 | | 3 2 2 2 | 4 3 1 1 | 16 59 | (+) 6548 | 0.006732 | | 3 2 2 2 | 4 3 1 1 | 16 59 | (-) 6548 | -0.007149 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.012856 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.013148 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.011248 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.007518 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.009279 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.008029 | | 2 2 3 2 | 2 2 1 1 | 29 58 | (-) 6519 | 0.006557 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.021852 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.012623 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.018746 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.019419 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.020561 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.009172 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.014098 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.014861 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.012062 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.018281 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.011823 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.015663 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.009124 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.006560 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.013629 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.008433 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.014193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.197507 Printed all double excitations greater than 0.006296 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 : -107.1058601706818649 Iter. 1: Coupled cluster CCSD energy : -107.0978565640898523 Iter. 2: Coupled cluster CCSD energy : -107.1004756625440848 Iter. 3: Coupled cluster CCSD energy : -107.1016497973287045 Iter. 4: Coupled cluster CCSD energy : -107.1015573659444442 Iter. 5: Coupled cluster CCSD energy : -107.1015362376012234 Iter. 6: Coupled cluster CCSD energy : -107.1015326814723210 Iter. 7: Coupled cluster CCSD energy : -107.1015267794347778 Iter. 8: Coupled cluster CCSD energy : -107.1015253186912730 Iter. 9: Coupled cluster CCSD energy : -107.1015265341739138 Iter. 10: Coupled cluster CCSD energy : -107.1015266201330434 Iter. 11: Coupled cluster CCSD energy : -107.1015267712038366 Iter. 12: Coupled cluster CCSD energy : -107.1015268242055782 Iter. 13: Coupled cluster CCSD energy : -107.1015267963946513 Iter. 14: Coupled cluster CCSD energy : -107.1015267731793159 Iter. 15: Coupled cluster CCSD energy : -107.1015267731864782 CCSD energy converged to within 0.10D-07 is -107.101526773186 Final 2-norm of the CC vector function: 9.39987361D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.8322421755 Total RSTAR energy: -107.1058601707 Total CCSD energy: -107.1015267732 +--------------------------------------------+ ! 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 0.2765924622 7.5264637572 2 0.3597144135 9.7883271123 3 0.3797380723 10.3331985850 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.824934311034696 @@ 1 2 -106.741812359662262 @@ 1 3 -106.721788700867606 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5183 % Double Excitation Contribution : 4.4817 % ||T1||/||T2|| : 4.6166 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 | | 0.817912 | | 1 1 | 2 2 | 30 | | -0.330183 | | 1 1 | 3 2 | 31 | | 0.322594 | | 1 1 | 4 2 | 32 | | 0.229043 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.046041 | | 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.044535 | | 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.044535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.195467 Printed all double excitations greater than 0.042340 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6099 % Double Excitation Contribution : 4.3901 % ||T1||/||T2|| : 4.6667 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 | | 0.270300 | | 1 1 | 2 2 | 30 | | 0.810702 | | 1 1 | 3 2 | 31 | | 0.343011 | | 1 1 | 4 2 | 32 | | -0.211969 | | 1 1 | 6 2 | 34 | | 0.217002 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.054257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.195561 Printed all double excitations greater than 0.041905 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6349 % Double Excitation Contribution : 4.3651 % ||T1||/||T2|| : 4.6807 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 | | 0.585825 | | 2 2 | 2 1 | 58 | | -0.333240 | | 3 3 | 1 1 | 72 | | -0.585825 | | 3 3 | 2 1 | 73 | | 0.333240 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.042002 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.042002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.195586 Printed all double excitations greater than 0.041786 -------------------------- 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 0.2740232628 7.4565522859 2 0.3547173418 9.6523498723 3 0.3692174166 10.0469169801 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.827503510408874 @@ 1 2 -106.746809431435352 @@ 1 3 -106.732309356587876 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4112 % Double Excitation Contribution (+/-): 0.4671 % / 1.1217 % ||T1||/||T2|| : 7.8703 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 | | 0.819970 | | 1 1 | 2 2 | 30 | | -0.350761 | | 1 1 | 3 2 | 31 | | 0.323685 | | 1 1 | 4 2 | 32 | | 0.242140 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 1 | 34 1 | (+) 562 | -0.005617 | | 1 1 1 1 | 8 1 2 1 | 36 1 | (+) 631 | 0.005590 | | 1 1 1 1 | 13 1 2 1 | 41 1 | (+) 821 | -0.009884 | | 1 1 1 1 | 15 1 2 1 | 43 1 | (+) 904 | 0.005479 | | 1 1 1 1 | 16 1 2 1 | 44 1 | (-) 947 | 0.008001 | | 1 1 1 1 | 18 1 2 1 | 46 1 | (+) 1036 | -0.006012 | | 1 1 1 1 | 18 1 2 1 | 46 1 | (-) 1036 | -0.006725 | | 1 1 1 1 | 1 4 2 1 | 29 4 | (-) 410 | 0.006550 | | 1 1 1 1 | 1 6 2 1 | 29 6 | (-) 412 | -0.007765 | | 1 1 1 1 | 1 8 2 1 | 29 8 | (-) 414 | 0.010393 | | 1 1 1 1 | 1 13 2 1 | 29 13 | (-) 419 | -0.009957 | | 1 1 1 1 | 1 15 2 1 | 29 15 | (-) 421 | 0.009422 | | 1 1 1 1 | 1 19 2 1 | 29 19 | (-) 425 | 0.007268 | | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.006001 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.022270 | | 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | 0.012288 | | 1 1 1 1 | 9 1 2 2 | 37 29 | (-) 695 | 0.005161 | | 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.019430 | | 1 1 1 1 | 13 1 2 2 | 41 29 | (-) 849 | 0.013288 | | 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | -0.012652 | | 1 1 1 1 | 15 1 2 2 | 43 29 | (-) 932 | 0.014479 | | 1 1 1 1 | 16 1 2 2 | 44 29 | (-) 975 | 0.011794 | | 1 1 1 1 | 20 1 2 2 | 48 29 | (-) 1157 | 0.006931 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.008888 | | 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | -0.005460 | | 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | -0.007978 | | 1 1 1 1 | 13 2 2 2 | 41 30 | (-) 850 | -0.006120 | | 1 1 1 1 | 14 2 2 2 | 42 30 | (-) 891 | 0.005401 | | 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | -0.006026 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.008101 | | 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.008067 | | 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | 0.006275 | | 1 1 1 1 | 16 3 2 2 | 44 31 | (-) 977 | 0.005542 | | 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | 0.006345 | | 1 1 1 1 | 12 4 2 2 | 40 32 | (-) 812 | 0.005402 | | 2 1 2 1 | 10 1 1 1 | 66 1 | (-) 2146 | 0.009115 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.007861 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.009895 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.014914 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.018724 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.015833 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.019160 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.018285 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.022604 | | 2 1 2 1 | 7 1 1 2 | 63 29 | (+) 1982 | -0.009321 | | 2 1 2 1 | 7 1 1 2 | 63 29 | (-) 1982 | -0.012241 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | -0.015088 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | -0.018446 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.014970 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.018393 | | 2 1 2 1 | 11 1 1 2 | 67 29 | (+) 2240 | 0.005532 | | 2 1 2 1 | 11 1 1 2 | 67 29 | (-) 2240 | 0.006395 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | -0.005427 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | -0.007765 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | 0.006587 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | 0.008389 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | 0.006894 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | 0.009271 | | 2 1 2 1 | 7 2 1 2 | 63 30 | (-) 1983 | 0.005533 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | 0.005992 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | 0.007582 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | -0.006502 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | -0.008046 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | 0.005913 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.007866 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | -0.005369 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | -0.006758 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | -0.008027 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | -0.010151 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | -0.006973 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | -0.008332 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (+) 2111 | 0.005089 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | 0.006608 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | 0.005275 | | 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | -0.005597 | | 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | -0.006630 | | 2 1 2 1 | 8 4 1 2 | 64 32 | (-) 2048 | -0.005648 | | 2 1 2 1 | 9 4 1 2 | 65 32 | (-) 2112 | 0.005277 | | 3 1 3 1 | 10 1 1 1 | 81 1 | (-) 3241 | 0.009115 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.007861 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.009895 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.014914 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.018724 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.015833 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.019160 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.018285 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.022604 | | 3 1 3 1 | 7 1 1 2 | 78 29 | (+) 3032 | -0.009321 | | 3 1 3 1 | 7 1 1 2 | 78 29 | (-) 3032 | -0.012241 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | -0.015088 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | -0.018446 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.014970 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.018393 | | 3 1 3 1 | 11 1 1 2 | 82 29 | (+) 3350 | 0.005532 | | 3 1 3 1 | 11 1 1 2 | 82 29 | (-) 3350 | 0.006395 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | -0.005427 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | -0.007765 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | 0.006587 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | 0.008389 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | 0.006894 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | 0.009271 | | 3 1 3 1 | 7 2 1 2 | 78 30 | (-) 3033 | 0.005533 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | 0.005992 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | 0.007582 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | -0.006502 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | -0.008046 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | 0.005913 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.007866 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | -0.005369 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | -0.006758 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | -0.008027 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | -0.010151 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | -0.006973 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | -0.008332 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (+) 3191 | 0.005089 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | 0.006608 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | 0.005275 | | 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | -0.005597 | | 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | -0.006630 | | 3 1 3 1 | 8 4 1 2 | 79 32 | (-) 3113 | -0.005648 | | 3 1 3 1 | 9 4 1 2 | 80 32 | (-) 3192 | 0.005277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198405 Printed all double excitations greater than 0.005042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4699 % Double Excitation Contribution (+/-): 0.4722 % / 1.0579 % ||T1||/||T2|| : 8.0222 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 | | 0.281080 | | 1 1 | 2 2 | 30 | | 0.792231 | | 1 1 | 3 2 | 31 | | 0.362565 | | 1 1 | 4 2 | 32 | | -0.209503 | | 1 1 | 6 2 | 34 | | 0.268349 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 2 1 | 36 2 | (+) 632 | 0.005402 | | 1 1 1 1 | 13 2 2 1 | 41 2 | (+) 822 | -0.009469 | | 1 1 1 1 | 16 2 2 1 | 44 2 | (-) 948 | 0.008152 | | 1 1 1 1 | 18 2 2 1 | 46 2 | (+) 1037 | -0.005877 | | 1 1 1 1 | 18 2 2 1 | 46 2 | (-) 1037 | -0.006286 | | 1 1 1 1 | 2 4 2 1 | 30 4 | (-) 439 | 0.006164 | | 1 1 1 1 | 2 6 2 1 | 30 6 | (-) 441 | -0.007535 | | 1 1 1 1 | 2 8 2 1 | 30 8 | (-) 443 | 0.009583 | | 1 1 1 1 | 2 13 2 1 | 30 13 | (-) 448 | -0.009807 | | 1 1 1 1 | 2 15 2 1 | 30 15 | (-) 450 | 0.008173 | | 1 1 1 1 | 2 16 2 1 | 30 16 | (-) 451 | -0.004986 | | 1 1 1 1 | 2 19 2 1 | 30 19 | (-) 454 | 0.006838 | | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.006173 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.008831 | | 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.006926 | | 1 1 1 1 | 15 1 2 2 | 43 29 | (-) 932 | 0.005099 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.021291 | | 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | 0.011208 | | 1 1 1 1 | 9 2 2 2 | 37 30 | (-) 696 | 0.006067 | | 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | 0.017969 | | 1 1 1 1 | 13 2 2 2 | 41 30 | (-) 850 | 0.016040 | | 1 1 1 1 | 14 2 2 2 | 42 30 | (-) 891 | -0.012939 | | 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | 0.012924 | | 1 1 1 1 | 16 2 2 2 | 44 30 | (-) 976 | 0.010003 | | 1 1 1 1 | 20 2 2 2 | 48 30 | (-) 1158 | 0.006671 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.009885 | | 1 1 1 1 | 8 3 2 2 | 36 31 | (-) 661 | 0.005157 | | 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.008495 | | 1 1 1 1 | 13 3 2 2 | 41 31 | (-) 851 | 0.006489 | | 1 1 1 1 | 14 3 2 2 | 42 31 | (-) 892 | -0.005905 | | 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | 0.006238 | | 1 1 1 1 | 16 3 2 2 | 44 31 | (-) 977 | 0.005040 | | 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | -0.005949 | | 1 1 1 1 | 12 6 2 2 | 40 34 | (-) 814 | 0.004984 | | 1 1 1 1 | 13 6 2 2 | 41 34 | (-) 854 | 0.006272 | | 2 1 2 1 | 10 2 1 1 | 66 2 | (-) 2147 | 0.008869 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.005661 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.006820 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.006315 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.006487 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.006873 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.008014 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | -0.005440 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | -0.006390 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.005310 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.006284 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | -0.008124 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | -0.008686 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | 0.014292 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.016132 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | -0.016295 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | -0.019645 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | -0.015652 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | -0.018864 | | 2 1 2 1 | 7 2 1 2 | 63 30 | (+) 1983 | -0.010383 | | 2 1 2 1 | 7 2 1 2 | 63 30 | (-) 1983 | -0.013133 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | -0.012290 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | -0.015551 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | 0.015952 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | 0.019052 | | 2 1 2 1 | 11 2 1 2 | 67 30 | (+) 2241 | 0.005377 | | 2 1 2 1 | 11 2 1 2 | 67 30 | (-) 2241 | 0.006145 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | 0.006666 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.007922 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | -0.007854 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | -0.008593 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | -0.007878 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | -0.009386 | | 2 1 2 1 | 7 3 1 2 | 63 31 | (-) 1984 | -0.005410 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | -0.006296 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | -0.007590 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (+) 2111 | 0.007094 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | 0.008422 | | 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | 0.005059 | | 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | 0.005549 | | 2 1 2 1 | 3 6 1 2 | 59 34 | (+) 1745 | -0.004950 | | 2 1 2 1 | 3 6 1 2 | 59 34 | (-) 1745 | -0.006122 | | 2 1 2 1 | 9 6 1 2 | 65 34 | (+) 2114 | 0.005724 | | 2 1 2 1 | 9 6 1 2 | 65 34 | (-) 2114 | 0.006876 | | 3 1 3 1 | 10 2 1 1 | 81 2 | (-) 3242 | 0.008869 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.005661 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.006820 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.006315 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.006487 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.006873 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.008014 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | -0.005440 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | -0.006390 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.005310 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.006284 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | -0.008124 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | -0.008686 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | 0.014292 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.016132 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | -0.016295 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | -0.019645 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | -0.015652 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | -0.018864 | | 3 1 3 1 | 7 2 1 2 | 78 30 | (+) 3033 | -0.010383 | | 3 1 3 1 | 7 2 1 2 | 78 30 | (-) 3033 | -0.013133 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | -0.012290 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | -0.015551 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | 0.015952 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | 0.019052 | | 3 1 3 1 | 11 2 1 2 | 82 30 | (+) 3351 | 0.005377 | | 3 1 3 1 | 11 2 1 2 | 82 30 | (-) 3351 | 0.006145 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | 0.006666 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.007922 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | -0.007854 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | -0.008593 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | -0.007878 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | -0.009386 | | 3 1 3 1 | 7 3 1 2 | 78 31 | (-) 3034 | -0.005410 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | -0.006296 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | -0.007590 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (+) 3191 | 0.007094 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | 0.008422 | | 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | 0.005059 | | 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | 0.005549 | | 3 1 3 1 | 3 6 1 2 | 74 34 | (+) 2735 | -0.004950 | | 3 1 3 1 | 3 6 1 2 | 74 34 | (-) 2735 | -0.006122 | | 3 1 3 1 | 9 6 1 2 | 80 34 | (+) 3194 | 0.005724 | | 3 1 3 1 | 9 6 1 2 | 80 34 | (-) 3194 | 0.006876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198464 Printed all double excitations greater than 0.004948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7128 % Double Excitation Contribution (+/-): 0.4481 % / 0.8391 % ||T1||/||T2|| : 8.7571 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 | | 0.548230 | | 2 2 | 2 1 | 58 | | -0.369857 | | 3 3 | 1 1 | 72 | | 0.548230 | | 3 3 | 2 1 | 73 | | -0.369857 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.004912 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (+) 1604 | -0.005080 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.005923 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.007245 | | 2 1 2 1 | 2 13 1 1 | 58 13 | (-) 1666 | 0.004572 | | 2 1 2 1 | 1 15 1 1 | 57 15 | (-) 1611 | 0.005116 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | -0.005660 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.004928 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.010841 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.012718 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.006503 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.007743 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.005743 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.006091 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.007899 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.008785 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (+) 1693 | -0.005599 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.005923 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | 0.005776 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | -0.007000 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.005909 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.007182 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.005742 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.006387 | | 2 1 2 1 | 1 16 1 2 | 57 44 | (-) 1640 | -0.004901 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.004912 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (+) 2564 | -0.005080 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.005923 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.007245 | | 3 1 3 1 | 2 13 1 1 | 73 13 | (-) 2641 | 0.004572 | | 3 1 3 1 | 1 15 1 1 | 72 15 | (-) 2571 | 0.005116 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | -0.005660 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.004928 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.010841 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.012718 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.006503 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.007743 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.005743 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.006091 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.007899 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.008785 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (+) 2668 | -0.005599 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.005923 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | 0.005776 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | -0.007000 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.005909 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.007182 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.005742 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.006387 | | 3 1 3 1 | 1 16 1 2 | 72 44 | (-) 2600 | -0.004901 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.009566 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.014345 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.016010 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.009188 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.014037 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.015667 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.006873 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.008998 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.005573 | | 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.009607 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.009714 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.011467 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.014176 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.007654 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.012553 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.011464 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.012940 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.012474 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.006451 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.007306 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.009053 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.010602 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.010099 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.012012 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.014176 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.007654 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.014362 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.009171 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.005424 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.010990 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.007052 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.006846 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.007329 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.006151 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.007273 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.012553 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.011464 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.009171 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.005424 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.005926 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.012940 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.012474 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.010990 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.007052 | | 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.006475 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.006451 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.007306 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.009053 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.010602 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | 0.006846 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | -0.007329 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.010099 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.012012 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.006151 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.007273 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.009566 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.014345 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.016010 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.009188 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.014037 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.015667 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.006873 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.008998 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.005573 | | 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.009607 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.009714 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006123 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.006764 | | 1 2 2 1 | 17 2 1 1 | 47 2 | (-) 4824 | 0.004628 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.006764 | | 4 2 3 1 | 4 2 1 1 | 62 2 | (-) 5634 | 0.004628 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006123 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.006764 | | 4 3 2 1 | 4 2 1 1 | 34 2 | (-) 6384 | 0.004628 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.006764 | | 1 3 3 1 | 17 2 1 1 | 53 2 | (-) 7201 | -0.004628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.198709 Printed all double excitations greater than 0.004538 ******************************************************************************* -------------------------- 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 0.3104475623 8.4477078938 2 0.3479727234 9.4688194702 3 0.3928330784 10.6895318261 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.791079210923868 @@ 2 2 -106.753554049816259 @@ 2 3 -106.708693694809298 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4167 % Double Excitation Contribution : 4.5833 % ||T1||/||T2|| : 4.5627 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 | | 0.822596 | | 1 2 | 2 1 | 32 | | -0.334342 | | 1 2 | 3 1 | 33 | | 0.310615 | | 1 2 | 4 1 | 34 | | 0.229250 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.047731 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.048234 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.057181 | | 2 1 1 1 | 5 14 2 2 | 20 42 | 2644 | -0.045625 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.046645 | | 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.044432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195363 Printed all double excitations greater than 0.042817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5976 % Double Excitation Contribution : 4.4024 % ||T1||/||T2|| : 4.6599 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 | | 0.825260 | | 2 1 | 2 2 | 17 | | -0.473282 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.043376 | | 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.042198 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.047805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.195548 Printed all double excitations greater than 0.041964 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6195 % Double Excitation Contribution : 4.3805 % ||T1||/||T2|| : 4.6721 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 | | 0.275161 | | 1 2 | 2 1 | 32 | | 0.812278 | | 1 2 | 3 1 | 33 | | 0.344369 | | 1 2 | 4 1 | 34 | | -0.214635 | | 1 2 | 6 1 | 36 | | 0.218606 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.042455 | | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.051121 | | 1 1 2 1 | 8 15 1 2 | 38 43 | 2726 | -0.049772 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.048650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.195570 Printed all double excitations greater than 0.041859 ******************************************************************************* -------------------------- 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 0.3065750730 8.3423320996 2 0.3457411082 9.4080941335 3 0.3898929963 10.6095281220 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.794951700222910 @@ 2 2 -106.755785664945449 @@ 2 3 -106.711633776925595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5403 % Double Excitation Contribution (+/-): 0.3580 % / 1.1017 % ||T1||/||T2|| : 8.2161 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 | | 0.818291 | | 1 2 | 2 1 | 32 | | -0.358555 | | 1 2 | 3 1 | 33 | | 0.309335 | | 1 2 | 4 1 | 34 | | 0.258476 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.026936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198535 Printed all double excitations greater than 0.024164 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4792 % Double Excitation Contribution (+/-): 0.4344 % / 1.0865 % ||T1||/||T2|| : 8.0470 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 | | 0.823671 | | 2 1 | 2 2 | 17 | | -0.493900 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 66 | -0.009205 | | 2 1 1 1 | 2 2 2 1 | 17 2 | (-) 81 | -0.009203 | | 2 1 1 1 | 9 3 2 1 | 24 3 | (-) 152 | 0.005497 | | 2 1 1 1 | 14 21 1 1 | 14 21 | (-) 1294 | 0.006813 | | 2 1 1 1 | 1 21 2 1 | 16 21 | (+) 1296 | 0.005674 | | 2 1 1 1 | 1 21 2 1 | 16 21 | (-) 1296 | -0.008143 | | 2 1 1 1 | 3 21 2 1 | 18 21 | (+) 1298 | -0.005786 | | 2 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | 0.010229 | | 2 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | 0.009748 | | 2 1 1 1 | 8 21 2 1 | 23 21 | (-) 1303 | -0.009972 | | 2 1 1 1 | 10 21 2 1 | 25 21 | (+) 1305 | -0.005274 | | 2 1 1 1 | 10 21 2 1 | 25 21 | (-) 1305 | 0.008867 | | 2 1 1 1 | 13 21 2 1 | 28 21 | (+) 1308 | 0.006052 | | 2 1 1 1 | 14 21 2 1 | 29 21 | (-) 1309 | 0.007130 | | 2 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | 0.008782 | | 2 1 1 1 | 4 22 1 1 | 4 22 | (+) 1348 | 0.010652 | | 2 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | -0.017582 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | -0.015729 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.019916 | | 2 1 1 1 | 6 22 1 1 | 6 22 | (+) 1350 | -0.016613 | | 2 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | 0.021155 | | 2 1 1 1 | 9 22 1 1 | 9 22 | (+) 1353 | -0.010495 | | 2 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | 0.013132 | | 2 1 1 1 | 10 22 1 1 | 10 22 | (+) 1354 | -0.014114 | | 2 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | 0.017282 | | 2 1 1 1 | 11 22 1 1 | 11 22 | (+) 1355 | 0.015842 | | 2 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | -0.018863 | | 2 1 1 1 | 13 22 1 1 | 13 22 | (+) 1357 | 0.005587 | | 2 1 1 1 | 13 22 1 1 | 13 22 | (-) 1357 | -0.006272 | | 2 1 1 1 | 3 22 2 1 | 18 22 | (+) 1362 | -0.008490 | | 2 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | 0.009825 | | 2 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | 0.015465 | | 2 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | -0.018020 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.017001 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.019912 | | 2 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | -0.017714 | | 2 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | 0.021127 | | 2 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | -0.010277 | | 2 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | 0.012953 | | 2 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | -0.014006 | | 2 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | 0.017200 | | 2 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | 0.015710 | | 2 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | -0.018810 | | 2 1 1 1 | 13 22 2 1 | 28 22 | (+) 1372 | 0.005484 | | 2 1 1 1 | 13 22 2 1 | 28 22 | (-) 1372 | -0.006270 | | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.013224 | | 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1412 | 0.007219 | | 2 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | 0.011557 | | 2 1 1 1 | 9 23 1 1 | 9 23 | (-) 1417 | 0.007412 | | 2 1 1 1 | 10 23 1 1 | 10 23 | (-) 1418 | -0.007177 | | 2 1 1 1 | 11 23 1 1 | 11 23 | (-) 1419 | 0.008581 | | 2 1 1 1 | 12 23 1 1 | 12 23 | (-) 1420 | 0.006939 | | 2 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | 0.010143 | | 2 1 1 1 | 12 23 2 1 | 27 23 | (+) 1435 | 0.006854 | | 2 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | -0.010748 | | 2 1 1 1 | 13 23 2 1 | 28 23 | (+) 1436 | 0.008860 | | 2 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | -0.013568 | | 1 1 2 1 | 14 1 1 1 | 44 1 | (-) 44 | -0.008216 | | 1 1 2 1 | 16 1 1 1 | 46 1 | (-) 46 | 0.006608 | | 1 1 2 1 | 9 3 1 1 | 39 3 | (-) 167 | 0.005499 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.007936 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.023831 | | 1 1 2 1 | 16 21 1 1 | 46 21 | (-) 1326 | -0.011847 | | 1 1 2 1 | 17 21 1 1 | 47 21 | (-) 1327 | -0.005776 | | 1 1 2 1 | 20 21 1 1 | 50 21 | (-) 1330 | -0.019169 | | 1 1 2 1 | 21 21 1 1 | 51 21 | (-) 1331 | -0.014949 | | 1 1 2 1 | 22 21 1 1 | 52 21 | (-) 1332 | 0.012907 | | 1 1 2 1 | 23 21 1 1 | 53 21 | (-) 1333 | -0.013879 | | 1 1 2 1 | 24 21 1 1 | 54 21 | (-) 1334 | -0.010985 | | 1 1 2 1 | 28 21 1 1 | 58 21 | (-) 1338 | -0.006851 | | 1 1 2 1 | 10 22 1 1 | 40 22 | (-) 1384 | -0.006221 | | 1 1 2 1 | 15 22 1 1 | 45 22 | (+) 1389 | -0.005689 | | 1 1 2 1 | 15 22 1 1 | 45 22 | (-) 1389 | 0.005581 | | 1 1 2 1 | 17 22 1 1 | 47 22 | (-) 1391 | -0.005539 | | 1 1 2 1 | 1 23 1 1 | 31 23 | (+) 1439 | 0.005709 | | 1 1 2 1 | 1 23 1 1 | 31 23 | (-) 1439 | -0.007115 | | 1 1 2 1 | 2 23 1 1 | 32 23 | (+) 1440 | 0.009167 | | 1 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | -0.011026 | | 1 1 2 1 | 3 23 1 1 | 33 23 | (+) 1441 | -0.008559 | | 1 1 2 1 | 3 23 1 1 | 33 23 | (-) 1441 | 0.010197 | | 1 1 2 1 | 10 23 1 1 | 40 23 | (-) 1448 | -0.005819 | | 1 1 2 1 | 11 23 1 1 | 41 23 | (+) 1449 | -0.009363 | | 1 1 2 1 | 11 23 1 1 | 41 23 | (-) 1449 | 0.011096 | | 1 1 2 1 | 12 23 1 1 | 42 23 | (+) 1450 | 0.009169 | | 1 1 2 1 | 12 23 1 1 | 42 23 | (-) 1450 | -0.011063 | | 1 1 2 1 | 13 23 1 1 | 43 23 | (+) 1451 | 0.011354 | | 1 1 2 1 | 13 23 1 1 | 43 23 | (-) 1451 | -0.013485 | | 1 1 2 1 | 16 23 1 1 | 46 23 | (+) 1454 | 0.005327 | | 1 1 2 1 | 16 23 1 1 | 46 23 | (-) 1454 | -0.006972 | | 1 1 2 1 | 17 23 1 1 | 47 23 | (+) 1455 | 0.009055 | | 1 1 2 1 | 17 23 1 1 | 47 23 | (-) 1455 | -0.010885 | | 1 1 2 1 | 18 23 1 1 | 48 23 | (+) 1456 | -0.008377 | | 1 1 2 1 | 18 23 1 1 | 48 23 | (-) 1456 | 0.010226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.198473 Printed all double excitations greater than 0.004933 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5508 % Double Excitation Contribution (+/-): 0.3621 % / 1.0871 % ||T1||/||T2|| : 8.2465 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 | | 0.318050 | | 1 2 | 2 1 | 32 | | 0.796100 | | 1 2 | 3 1 | 33 | | 0.350617 | | 1 2 | 4 1 | 34 | | -0.236282 | | 1 2 | 6 1 | 36 | | 0.242618 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 8 15 1 2 | 38 43 | (-) 2726 | 0.024255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198546 Printed all double excitations greater than 0.024076 ******************************************************************************* -------------------------- 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 0.3104475623 8.4477078938 2 0.3479727234 9.4688194702 3 0.3928330784 10.6895318261 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.791079210923868 @@ 3 2 -106.753554049816259 @@ 3 3 -106.708693694809284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4167 % Double Excitation Contribution : 4.5833 % ||T1||/||T2|| : 4.5627 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 | | 0.822596 | | 1 3 | 2 1 | 38 | | -0.334342 | | 1 3 | 3 1 | 39 | | 0.310615 | | 1 3 | 4 1 | 40 | | 0.229250 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.044432 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.047731 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.048234 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.057181 | | 1 1 3 1 | 3 22 1 2 | 39 50 | 3175 | -0.045625 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.046645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195363 Printed all double excitations greater than 0.042817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5976 % Double Excitation Contribution : 4.4024 % ||T1||/||T2|| : 4.6599 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 | | 0.825260 | | 3 1 | 2 2 | 17 | | -0.473282 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.042198 | | 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.043376 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.047805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.195548 Printed all double excitations greater than 0.041964 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6195 % Double Excitation Contribution : 4.3805 % ||T1||/||T2|| : 4.6721 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 | | 0.275161 | | 1 3 | 2 1 | 38 | | 0.812278 | | 1 3 | 3 1 | 39 | | 0.344369 | | 1 3 | 4 1 | 40 | | -0.214635 | | 1 3 | 6 1 | 42 | | 0.218606 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.042455 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.051121 | | 1 1 3 1 | 21 23 1 2 | 57 51 | 3257 | -0.049772 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.048650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.195570 Printed all double excitations greater than 0.041859 ******************************************************************************* -------------------------- 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 0.3065750730 8.3423320996 2 0.3457411082 9.4080941335 3 0.3898929963 10.6095281220 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.794951700222910 @@ 3 2 -106.755785664945449 @@ 3 3 -106.711633776925609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5403 % Double Excitation Contribution (+/-): 0.3580 % / 1.1017 % ||T1||/||T2|| : 8.2161 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 | | 0.818291 | | 1 3 | 2 1 | 38 | | -0.358555 | | 1 3 | 3 1 | 39 | | 0.309335 | | 1 3 | 4 1 | 40 | | 0.258476 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.026936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198535 Printed all double excitations greater than 0.024164 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4792 % Double Excitation Contribution (+/-): 0.4344 % / 1.0865 % ||T1||/||T2|| : 8.0470 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 | | 0.823671 | | 3 1 | 2 2 | 17 | | -0.493900 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 66 | -0.009203 | | 3 1 1 1 | 2 2 2 1 | 17 2 | (-) 81 | -0.009205 | | 3 1 1 1 | 9 3 2 1 | 24 3 | (-) 152 | 0.005499 | | 3 1 1 1 | 14 21 1 1 | 14 21 | (-) 1294 | 0.006813 | | 3 1 1 1 | 1 21 2 1 | 16 21 | (+) 1296 | 0.005674 | | 3 1 1 1 | 1 21 2 1 | 16 21 | (-) 1296 | -0.008143 | | 3 1 1 1 | 3 21 2 1 | 18 21 | (+) 1298 | -0.005786 | | 3 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | 0.010229 | | 3 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | 0.009748 | | 3 1 1 1 | 8 21 2 1 | 23 21 | (-) 1303 | -0.009972 | | 3 1 1 1 | 10 21 2 1 | 25 21 | (+) 1305 | -0.005274 | | 3 1 1 1 | 10 21 2 1 | 25 21 | (-) 1305 | 0.008867 | | 3 1 1 1 | 13 21 2 1 | 28 21 | (+) 1308 | 0.006052 | | 3 1 1 1 | 14 21 2 1 | 29 21 | (-) 1309 | 0.007130 | | 3 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | 0.009825 | | 3 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | -0.018020 | | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.019912 | | 3 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | 0.021127 | | 3 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | 0.012953 | | 3 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | 0.017200 | | 3 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | -0.018810 | | 3 1 1 1 | 13 22 1 1 | 13 22 | (-) 1357 | -0.006270 | | 3 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | 0.008782 | | 3 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | 0.010652 | | 3 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | -0.017582 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.015729 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.019916 | | 3 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | -0.016613 | | 3 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | 0.021155 | | 3 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | -0.010495 | | 3 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | 0.013132 | | 3 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | -0.014114 | | 3 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | 0.017282 | | 3 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | 0.015842 | | 3 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | -0.018863 | | 3 1 1 1 | 13 22 2 1 | 28 22 | (+) 1372 | 0.005587 | | 3 1 1 1 | 13 22 2 1 | 28 22 | (-) 1372 | -0.006272 | | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.013224 | | 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1412 | 0.007219 | | 3 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | 0.011557 | | 3 1 1 1 | 9 23 1 1 | 9 23 | (-) 1417 | 0.007412 | | 3 1 1 1 | 10 23 1 1 | 10 23 | (-) 1418 | -0.007177 | | 3 1 1 1 | 11 23 1 1 | 11 23 | (-) 1419 | 0.008581 | | 3 1 1 1 | 12 23 1 1 | 12 23 | (-) 1420 | 0.006939 | | 3 1 1 1 | 10 23 2 1 | 25 23 | (-) 1433 | -0.005819 | | 3 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | 0.011096 | | 3 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | -0.011063 | | 3 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | -0.013485 | | 4 1 2 1 | 1 23 1 1 | 31 23 | (-) 1439 | -0.006972 | | 4 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | -0.010885 | | 4 1 2 1 | 3 23 1 1 | 33 23 | (-) 1441 | 0.010226 | | 1 1 3 1 | 8 1 1 1 | 44 1 | (-) 44 | -0.008216 | | 1 1 3 1 | 10 1 1 1 | 46 1 | (-) 46 | 0.006608 | | 1 1 3 1 | 3 3 1 1 | 39 3 | (-) 167 | 0.005497 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.007936 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.023831 | | 1 1 3 1 | 10 21 1 1 | 46 21 | (-) 1326 | -0.011847 | | 1 1 3 1 | 11 21 1 1 | 47 21 | (-) 1327 | -0.005776 | | 1 1 3 1 | 14 21 1 1 | 50 21 | (-) 1330 | -0.019169 | | 1 1 3 1 | 15 21 1 1 | 51 21 | (-) 1331 | -0.014949 | | 1 1 3 1 | 16 21 1 1 | 52 21 | (-) 1332 | 0.012907 | | 1 1 3 1 | 17 21 1 1 | 53 21 | (-) 1333 | -0.013879 | | 1 1 3 1 | 18 21 1 1 | 54 21 | (-) 1334 | -0.010985 | | 1 1 3 1 | 22 21 1 1 | 58 21 | (-) 1338 | -0.006851 | | 1 1 3 1 | 4 22 1 1 | 40 22 | (-) 1384 | -0.006221 | | 1 1 3 1 | 9 22 1 1 | 45 22 | (+) 1389 | -0.005689 | | 1 1 3 1 | 9 22 1 1 | 45 22 | (-) 1389 | 0.005581 | | 1 1 3 1 | 11 22 1 1 | 47 22 | (-) 1391 | -0.005539 | | 1 1 3 1 | 5 23 1 1 | 41 23 | (-) 1449 | 0.010143 | | 1 1 3 1 | 6 23 1 1 | 42 23 | (+) 1450 | 0.006854 | | 1 1 3 1 | 6 23 1 1 | 42 23 | (-) 1450 | -0.010748 | | 1 1 3 1 | 7 23 1 1 | 43 23 | (+) 1451 | 0.008860 | | 1 1 3 1 | 7 23 1 1 | 43 23 | (-) 1451 | -0.013568 | | 1 1 3 1 | 10 23 1 1 | 46 23 | (+) 1454 | 0.005709 | | 1 1 3 1 | 10 23 1 1 | 46 23 | (-) 1454 | -0.007115 | | 1 1 3 1 | 11 23 1 1 | 47 23 | (+) 1455 | 0.009167 | | 1 1 3 1 | 11 23 1 1 | 47 23 | (-) 1455 | -0.011026 | | 1 1 3 1 | 12 23 1 1 | 48 23 | (+) 1456 | -0.008559 | | 1 1 3 1 | 12 23 1 1 | 48 23 | (-) 1456 | 0.010197 | | 4 2 1 1 | 3 6 2 2 | 9 21 | (+) 6353 | 0.009363 | | 4 2 1 1 | 4 6 2 2 | 10 21 | (+) 6354 | -0.009169 | | 4 2 1 1 | 5 6 2 2 | 11 21 | (+) 6355 | -0.011354 | | 3 2 2 1 | 2 6 1 2 | 14 21 | (+) 6358 | -0.005327 | | 3 2 2 1 | 3 6 1 2 | 15 21 | (+) 6359 | -0.009055 | | 3 2 2 1 | 4 6 1 2 | 16 21 | (+) 6360 | 0.008377 | | 2 2 3 1 | 1 4 1 2 | 28 19 | (+) 6288 | 0.008490 | | 2 2 3 1 | 2 4 1 2 | 29 19 | (+) 6289 | -0.015465 | | 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.017001 | | 2 2 3 1 | 4 4 1 2 | 31 19 | (+) 6291 | 0.017714 | | 2 2 3 1 | 7 4 1 2 | 34 19 | (+) 6294 | 0.010277 | | 2 2 3 1 | 8 4 1 2 | 35 19 | (+) 6295 | 0.014006 | | 2 2 3 1 | 9 4 1 2 | 36 19 | (+) 6296 | -0.015710 | | 2 2 3 1 | 11 4 1 2 | 38 19 | (+) 6298 | -0.005484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.198473 Printed all double excitations greater than 0.004933 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5508 % Double Excitation Contribution (+/-): 0.3621 % / 1.0871 % ||T1||/||T2|| : 8.2465 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 | | 0.318050 | | 1 3 | 2 1 | 38 | | 0.796100 | | 1 3 | 3 1 | 39 | | 0.350617 | | 1 3 | 4 1 | 40 | | -0.236282 | | 1 3 | 6 1 | 42 | | 0.242618 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 21 23 1 2 | 57 51 | (-) 3257 | 0.024255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198546 Printed all double excitations greater than 0.024076 ******************************************************************************* -------------------------- 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 0.3797372479 10.3331761524 2 0.3811714948 10.3722039945 3 0.4622077204 12.5773118657 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.721789525251268 @@ 4 2 -106.720355278400902 @@ 4 3 -106.639319052747226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4774 % Double Excitation Contribution : 4.5226 % ||T1||/||T2|| : 4.5947 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 | | 0.585337 | | 2 3 | 2 1 | 29 | | -0.332971 | | 3 2 | 1 1 | 13 | | 0.585337 | | 3 2 | 2 1 | 14 | | -0.332971 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013145 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013145 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.014450 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014322 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014322 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.014450 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.009298 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.019838 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.030419 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.033591 | | 4 1 1 1 | 1 27 2 1 | 7 27 | 5195 | 0.009029 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.016051 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.019349 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.023115 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.010251 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.018171 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.017592 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.026895 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.013378 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.018832 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.015080 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.015395 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.013668 | | 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | 0.010444 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.027155 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.028793 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.030415 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.016321 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.023416 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.026092 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.013453 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.010838 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.011690 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.017746 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.015847 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.019520 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.014587 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.013369 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.009011 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.010723 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.013026 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.015667 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011025 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.009011 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.010723 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.013026 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.015667 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.011025 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.018516 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.032593 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.035098 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.038017 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.012489 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.020193 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.009298 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.026895 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.013378 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.018832 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.015080 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.015395 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.032593 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.035098 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.038017 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.019838 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.030419 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.033591 | | 4 2 1 2 | 4 2 2 1 | 10 58 | 6500 | 0.009029 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.013453 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.010838 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.012489 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.020193 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.019349 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.023115 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.010251 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.018171 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.017592 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.013668 | | 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | 0.010444 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.016051 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.027155 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.028793 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.030415 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.016321 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.023416 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.026092 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.018516 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.011690 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.017746 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.015847 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.019520 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.014587 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.013369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.195425 Printed all double excitations greater than 0.008507 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6927 % Double Excitation Contribution : 4.3073 % ||T1||/||T2|| : 4.7134 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 | | -0.587487 | | 2 3 | 2 1 | 29 | | 0.330978 | | 3 2 | 1 1 | 13 | | 0.587486 | | 3 2 | 2 1 | 14 | | -0.330977 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013202 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | -0.013202 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.014529 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014529 | | 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | 0.008368 | | 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | 0.008368 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | 0.014529 | | 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | -0.008368 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.014529 | | 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.008368 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.009345 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.019806 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.030325 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.033576 | | 4 1 1 1 | 1 27 2 1 | 7 27 | 5195 | 0.009016 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.015863 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.018016 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.021990 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.009983 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.017724 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.017245 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.027018 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.013415 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.018904 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.015138 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.015460 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.013716 | | 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | 0.010487 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.026961 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.028727 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.030397 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.016370 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.023531 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.026246 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.013410 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.010795 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.011219 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.017036 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.015495 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.019076 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.014584 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.013426 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.008972 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.010743 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | 0.013033 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.015716 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | 0.011051 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.008972 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.010743 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.013033 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.015716 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.011051 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.015863 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.031117 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.034616 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.037587 | | 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | -0.008400 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.017036 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | -0.009345 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.027018 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.013415 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.018904 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.015138 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.015460 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | -0.031117 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.034616 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.037587 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | 0.019806 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | 0.030325 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | -0.033576 | | 4 2 1 2 | 4 2 2 1 | 10 58 | 6500 | -0.009016 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.013410 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.010795 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.017036 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.018016 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.021990 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.009983 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.017724 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.017245 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | -0.013716 | | 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | -0.010487 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | 0.015863 | | 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | 0.008400 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | -0.026961 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.028727 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.030397 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | 0.016370 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | 0.023531 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | -0.026246 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | 0.015863 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.011219 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.017036 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.015495 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.019076 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.014584 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.013426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.195645 Printed all double excitations greater than 0.008302 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5470 % Double Excitation Contribution : 4.4530 % ||T1||/||T2|| : 4.6321 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 | | 0.352097 | | 2 3 | 2 1 | 29 | | 0.568099 | | 3 2 | 1 1 | 13 | | 0.352095 | | 3 2 | 2 1 | 14 | | 0.568095 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | 89 | 0.012748 | | 3 2 1 1 | 2 10 1 2 | 2 25 | 1538 | 0.012748 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.008555 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.008677 | | 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.014101 | | 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | -0.013871 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.008678 | | 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | -0.013871 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.008555 | | 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.014101 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.012692 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.017692 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.021384 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.009525 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.032771 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.038562 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.018271 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.030459 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.031577 | | 4 1 1 1 | 3 1 2 2 | 9 29 | 5281 | 0.008578 | | 4 1 1 1 | 4 5 1 2 | 4 33 | 5444 | -0.013035 | | 4 1 1 1 | 6 5 1 2 | 6 33 | 5446 | 0.013403 | | 4 1 1 1 | 4 5 2 2 | 10 33 | 5450 | 0.010135 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.017681 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.011327 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.010856 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.010011 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.013224 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.017849 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.016116 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.010453 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.013136 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.016814 | | 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | 0.008471 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.024653 | | 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.013262 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.018502 | | 3 1 2 1 | 13 28 1 1 | 25 28 | 5255 | 0.012818 | | 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | -0.014390 | | 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | 0.013715 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.011702 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.029324 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.026325 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.031834 | | 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.014707 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.024017 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.024258 | | 3 1 2 1 | 7 5 1 2 | 19 33 | 5459 | -0.012708 | | 3 1 2 1 | 9 5 1 2 | 21 33 | 5461 | 0.012328 | | 3 1 2 1 | 13 5 1 2 | 25 33 | 5465 | 0.008882 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.009819 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.009819 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.011097 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.017296 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.021710 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.021393 | | 2 1 3 1 | 3 27 1 1 | 30 27 | 5218 | -0.008702 | | 2 1 3 1 | 5 27 1 1 | 32 27 | 5220 | 0.010171 | | 2 1 3 1 | 7 27 1 1 | 34 27 | 5222 | -0.012713 | | 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | 0.015003 | | 2 1 3 1 | 14 27 1 1 | 41 27 | 5229 | -0.010989 | | 2 1 3 1 | 1 28 1 1 | 28 28 | 5258 | 0.010851 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.014892 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.033903 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.017681 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.011327 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.010856 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.010011 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.017296 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.021710 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.021393 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.012692 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.017692 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.021384 | | 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | 0.008471 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.024653 | | 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | 0.013262 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.018502 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.014892 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.033903 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.032772 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.038562 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.018271 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.030460 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.031577 | | 4 2 1 2 | 6 4 2 1 | 12 60 | 6586 | 0.008578 | | 4 2 1 2 | 1 8 2 1 | 7 64 | 6749 | -0.013035 | | 4 2 1 2 | 3 8 2 1 | 9 64 | 6751 | 0.013404 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.009525 | | 3 2 2 2 | 6 2 1 1 | 18 58 | 6508 | -0.008702 | | 3 2 2 2 | 8 2 1 1 | 20 58 | 6510 | 0.010171 | | 3 2 2 2 | 10 2 1 1 | 22 58 | 6512 | -0.012713 | | 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | 0.015003 | | 3 2 2 2 | 1 3 1 1 | 13 59 | 6545 | 0.012818 | | 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | -0.014390 | | 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | 0.013715 | | 3 2 2 2 | 4 3 1 1 | 16 59 | 6548 | 0.010851 | | 3 2 2 2 | 1 8 1 1 | 13 64 | 6755 | 0.010135 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.013224 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.017849 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.016116 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.010453 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.013136 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.016815 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.011097 | | 2 2 3 2 | 2 2 1 1 | 29 58 | 6519 | -0.010989 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.011702 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.029324 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.026325 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.031835 | | 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.014707 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.024018 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.024258 | | 2 2 3 2 | 7 7 1 1 | 34 63 | 6734 | -0.012708 | | 2 2 3 2 | 9 7 1 1 | 36 63 | 6736 | 0.012328 | | 2 2 3 2 | 13 7 1 1 | 40 63 | 6740 | 0.008882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.195496 Printed all double excitations greater than 0.008441 ******************************************************************************* -------------------------- 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 0.3758986316 10.2287220897 2 0.3806343459 10.3575874300 3 0.4596576783 12.5079216901 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.725628141540682 @@ 4 2 -106.720892427278287 @@ 4 3 -106.641869094855807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6278 % Double Excitation Contribution (+/-): 0.3162 % / 1.0560 % ||T1||/||T2|| : 8.4780 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 | | 0.578260 | | 2 3 | 2 1 | 29 | | -0.354144 | | 3 2 | 1 1 | 13 | | 0.578249 | | 3 2 | 2 1 | 14 | | -0.354145 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006484 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006484 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007031 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007141 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007142 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007032 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.009758 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.014992 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.016587 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.006164 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.009591 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.011620 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.005411 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.009581 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.009402 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.011393 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.013321 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.005897 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.006624 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.008169 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.009331 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.006043 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.007440 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.006227 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.007611 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.006002 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.006769 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | -0.005177 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.007381 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.012315 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.010791 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.013768 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.011454 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.014656 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.006785 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.008005 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.009349 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.011497 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.010644 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.012851 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.006121 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.007260 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.005126 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.005817 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.007169 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.004708 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.007531 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.006195 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.009569 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.006192 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.007598 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.005817 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.007092 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.005292 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.005219 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.006423 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.007735 | | 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | 0.005448 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.005292 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.005219 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.006423 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.007735 | | 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | 0.005448 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.007718 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.015199 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.016966 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.018482 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.008877 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.011394 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.013321 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.005897 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.006624 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.008170 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.009331 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.006043 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.007440 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.006228 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.007611 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.015199 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.016967 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.018483 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.009758 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.014993 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.016587 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.006121 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.007260 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.005126 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.005817 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.008877 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.009591 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.011620 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.005411 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.009582 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.009402 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.006003 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.006769 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.005177 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.006164 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.012316 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.013769 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.014657 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.008005 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.011497 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.012852 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.007718 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.007381 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.007168 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.007531 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.009569 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.007598 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.007092 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.010792 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.004708 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.011455 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.006195 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.006785 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.009350 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.006191 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.010645 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.005817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.198623 Printed all double excitations greater than 0.004686 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5523 % Double Excitation Contribution (+/-): 0.3307 % / 1.1170 % ||T1||/||T2|| : 8.2507 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 | | 0.594348 | | 2 3 | 2 1 | 29 | | -0.337917 | | 3 2 | 1 1 | 13 | | -0.594346 | | 3 2 | 2 1 | 14 | | 0.337916 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006688 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006688 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007264 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007264 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007264 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007264 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.010078 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.015479 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.017102 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.006445 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.009739 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.011598 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.005232 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.009293 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.009034 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.011683 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.013672 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.006047 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.006793 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.008366 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.009566 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.006216 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.007654 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.006399 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.007818 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.006153 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.006940 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | 0.005305 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.007934 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.012799 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.011432 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.014239 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.012100 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.015086 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.007191 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.008224 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.009812 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.011752 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.011113 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.013152 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.005737 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.006852 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.004843 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.005519 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.007119 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.007266 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.006337 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.009304 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.006276 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.007179 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.005732 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.006626 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.005443 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.005369 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.006612 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.007950 | | 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | 0.005592 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.005443 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.005369 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.006612 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.007950 | | 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | -0.005592 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.009300 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.016436 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.017758 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.019261 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.006164 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.009993 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.011683 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.013672 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.006047 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.006793 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.008366 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.009566 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.006216 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.007654 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.006399 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.007818 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.016436 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.017758 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.019261 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010078 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.015479 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.017102 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.005737 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.006852 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.004843 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.005519 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.006164 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.009993 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.009739 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.011598 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.005232 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.009293 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.009034 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.006153 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.006940 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.005305 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.006445 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.012799 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.014239 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.015086 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.008224 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.011752 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.013152 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.009300 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.007934 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.007119 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.007266 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.009304 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.007179 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.006626 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.011432 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.012100 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.006337 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.007191 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.009812 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.006276 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011113 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.005732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198547 Printed all double excitations greater than 0.004813 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5578 % Double Excitation Contribution (+/-): 0.3527 % / 1.0895 % ||T1||/||T2|| : 8.2668 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 | | 0.382657 | | 2 3 | 2 1 | 29 | | 0.556836 | | 3 2 | 1 1 | 13 | | 0.382649 | | 3 2 | 2 1 | 14 | | 0.556828 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | -0.006231 | | 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | 0.006231 | | 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.006736 | | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | 0.006915 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | -0.006915 | | 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.006737 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.006875 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.009711 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.011570 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.016026 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.017850 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.008950 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.014770 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.015477 | | 4 1 1 1 | 6 5 1 2 | 6 33 | (-) 5446 | -0.005651 | | 4 1 1 1 | 4 5 2 2 | 10 33 | (-) 5450 | -0.005152 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.008255 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.009507 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.005334 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.006140 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.004854 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.005817 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.005403 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012932 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.009040 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.008569 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.009692 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.009365 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.009480 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.004932 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.005671 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.005937 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.007296 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.007613 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.009112 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.010347 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.012159 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.005617 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.006498 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.007973 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.009098 | | 3 1 2 1 | 13 28 1 1 | 25 28 | (+) 5255 | 0.004987 | | 3 1 2 1 | 13 28 1 1 | 25 28 | (-) 5255 | -0.006301 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.005707 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.007071 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.005932 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.006740 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.007844 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.010934 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.010745 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.012844 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.009075 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.014352 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.006177 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.007175 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.009304 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.011543 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.009712 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.011857 | | 3 1 2 1 | 9 5 1 2 | 21 33 | (-) 5461 | -0.004805 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.005322 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.005322 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.005149 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.010887 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.011779 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.012197 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.004992 | | 2 1 3 1 | 7 27 1 1 | 34 27 | (+) 5222 | -0.005043 | | 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | 0.006187 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.007354 | | 2 1 3 1 | 14 27 1 1 | 41 27 | (-) 5229 | 0.005375 | | 2 1 3 1 | 1 28 1 1 | 28 28 | (-) 5258 | -0.005337 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.008941 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.013835 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.008255 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.009507 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.005334 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.006140 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.004854 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.005817 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.005403 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.010888 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.011779 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.012197 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.006875 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.009711 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.011570 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.010347 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.012159 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.005617 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.006498 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.007973 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.009098 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.008941 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.013835 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.016026 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.017850 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.008950 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.014771 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.015478 | | 4 2 1 2 | 3 8 2 1 | 9 64 | (-) 6751 | -0.005651 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.004992 | | 3 2 2 2 | 10 2 1 1 | 22 58 | (+) 6512 | -0.005043 | | 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | 0.006187 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.007354 | | 3 2 2 2 | 1 3 1 1 | 13 59 | (+) 6545 | 0.004987 | | 3 2 2 2 | 1 3 1 1 | 13 59 | (-) 6545 | -0.006302 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.005707 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.007071 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.005932 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.006740 | | 3 2 2 2 | 4 3 1 1 | 16 59 | (-) 6548 | -0.005337 | | 3 2 2 2 | 1 8 1 1 | 13 64 | (-) 6755 | -0.005152 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.009040 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.009692 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.009480 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.005671 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.007296 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.009112 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.005150 | | 2 2 3 2 | 2 2 1 1 | 29 58 | (-) 6519 | 0.005375 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012933 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.007844 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.010934 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.012845 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.014353 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.007176 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.011543 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.011857 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.008569 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.010745 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.009365 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.009075 | | 2 2 3 2 | 9 7 1 1 | 36 63 | (-) 6736 | -0.004806 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.004932 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.006177 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.005937 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.009304 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.007613 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.009712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.198553 Printed all double excitations greater than 0.004804 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 : -107.1015267731864782 Iter. 1: Coupled cluster CC3 energy : -107.1095627783789439 Iter. 2: Coupled cluster CC3 energy : -107.1091200703684478 Iter. 3: Coupled cluster CC3 energy : -107.1092128010605506 Iter. 4: Coupled cluster CC3 energy : -107.1092566498556806 Iter. 5: Coupled cluster CC3 energy : -107.1092590807336080 Iter. 6: Coupled cluster CC3 energy : -107.1092554725332775 Iter. 7: Coupled cluster CC3 energy : -107.1092559651300320 Iter. 8: Coupled cluster CC3 energy : -107.1092562967442490 Iter. 9: Coupled cluster CC3 energy : -107.1092561488720349 Iter. 10: Coupled cluster CC3 energy : -107.1092561981440241 Iter. 11: Coupled cluster CC3 energy : -107.1092561942919730 CC3 energy converged to within 0.10D-07 is -107.109256194292 Final 2-norm of the CC vector function: 6.69719797D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.8322421755 Total RSTAR energy: -107.1015267732 Total CC3 energy: -107.1092561943 +--------------------------------------------+ ! 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= 0.379738 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2739904433 7.4556592219 2 0.3580220988 9.7422768870 3 0.3800325023 10.3412104337 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.835265751015157 @@ 1 2 -106.751234095458685 @@ 1 3 -106.729223691942366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8713 % Double Excitation Contribution : 8.1287 % ||T1||/||T2|| : 3.3619 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 | | 0.803436 | | 1 1 | 2 2 | 30 | | -0.318261 | | 1 1 | 3 2 | 31 | | 0.322043 | | 1 1 | 4 2 | 32 | | 0.220702 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.071852 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.064605 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.060856 | | 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.067912 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.064605 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.060856 | | 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.067912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.191699 Printed all double excitations greater than 0.057022 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2516 % Double Excitation Contribution : 7.7484 % ||T1||/||T2|| : 3.4505 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 | | 0.254404 | | 1 1 | 2 2 | 30 | | 0.799357 | | 1 1 | 3 2 | 31 | | 0.336990 | | 1 1 | 4 2 | 32 | | -0.213337 | | 1 1 | 6 2 | 34 | | 0.211794 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.081685 | | 2 1 2 1 | 2 2 1 2 | 58 30 | 1683 | 0.057795 | | 2 1 2 1 | 3 2 1 2 | 59 30 | 1741 | -0.062395 | | 2 1 2 1 | 4 2 1 2 | 60 30 | 1800 | -0.058353 | | 3 1 3 1 | 2 2 1 2 | 73 30 | 2658 | 0.057795 | | 3 1 3 1 | 3 2 1 2 | 74 30 | 2731 | -0.062395 | | 3 1 3 1 | 4 2 1 2 | 75 30 | 2805 | -0.058353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.192095 Printed all double excitations greater than 0.055672 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1604 % Double Excitation Contribution : 6.8396 % ||T1||/||T2|| : 3.6906 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 | | 0.577041 | | 2 2 | 2 1 | 58 | | -0.330479 | | 3 3 | 1 1 | 72 | | -0.577041 | | 3 3 | 2 1 | 73 | | 0.330479 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.060479 | | 2 2 2 2 | 4 1 1 1 | 60 57 | 1827 | -0.053192 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.060479 | | 3 3 3 3 | 4 1 1 1 | 75 72 | 2847 | 0.053192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.193039 Printed all double excitations greater than 0.052305 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= 0.380033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273991 7.455678 2 0.358023 9.742300 3 0.380033 10.341228 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.729223058898825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8713 % Double Excitation Contribution : 8.1287 % ||T1||/||T2|| : 3.3619 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 | | 0.803436 | | 1 1 | 2 2 | 30 | | -0.318260 | | 1 1 | 3 2 | 31 | | 0.322043 | | 1 1 | 4 2 | 32 | | 0.220702 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.071852 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.064605 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.060856 | | 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.067912 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.064605 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.060856 | | 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.067912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.191699 Printed all double excitations greater than 0.057022 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2516 % Double Excitation Contribution : 7.7484 % ||T1||/||T2|| : 3.4505 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 | | 0.254404 | | 1 1 | 2 2 | 30 | | 0.799357 | | 1 1 | 3 2 | 31 | | 0.336990 | | 1 1 | 4 2 | 32 | | -0.213337 | | 1 1 | 6 2 | 34 | | 0.211794 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.081685 | | 2 1 2 1 | 2 2 1 2 | 58 30 | 1683 | 0.057795 | | 2 1 2 1 | 3 2 1 2 | 59 30 | 1741 | -0.062395 | | 2 1 2 1 | 4 2 1 2 | 60 30 | 1800 | -0.058353 | | 3 1 3 1 | 2 2 1 2 | 73 30 | 2658 | 0.057795 | | 3 1 3 1 | 3 2 1 2 | 74 30 | 2731 | -0.062395 | | 3 1 3 1 | 4 2 1 2 | 75 30 | 2805 | -0.058353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.192095 Printed all double excitations greater than 0.055672 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1604 % Double Excitation Contribution : 6.8396 % ||T1||/||T2|| : 3.6906 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 | | 0.577041 | | 2 2 | 2 1 | 58 | | -0.330479 | | 3 3 | 1 1 | 72 | | -0.577041 | | 3 3 | 2 1 | 73 | | 0.330479 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.060479 | | 2 2 2 2 | 4 1 1 1 | 60 57 | 1827 | -0.053192 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.060479 | | 3 3 3 3 | 4 1 1 1 | 75 72 | 2847 | 0.053192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.193039 Printed all double excitations greater than 0.052305 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= 0.358023 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274013 7.456286 2 0.358033 9.742582 Converged root to diff. -0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.751222878338226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9315 % Double Excitation Contribution : 8.0685 % ||T1||/||T2|| : 3.3755 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 | | 0.803665 | | 1 1 | 2 2 | 30 | | -0.318488 | | 1 1 | 3 2 | 31 | | 0.322083 | | 1 1 | 4 2 | 32 | | 0.220808 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.071460 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.064142 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.060513 | | 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.067597 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.064142 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.060513 | | 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.067597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.191762 Printed all double excitations greater than 0.056810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3046 % Double Excitation Contribution : 7.6954 % ||T1||/||T2|| : 3.4634 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 | | 0.254646 | | 1 1 | 2 2 | 30 | | 0.799558 | | 1 1 | 3 2 | 31 | | 0.337100 | | 1 1 | 4 2 | 32 | | -0.213354 | | 1 1 | 6 2 | 34 | | 0.211824 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.081296 | | 2 1 2 1 | 2 2 1 2 | 58 30 | 1683 | 0.057404 | | 2 1 2 1 | 3 2 1 2 | 59 30 | 1741 | -0.062075 | | 2 1 2 1 | 4 2 1 2 | 60 30 | 1800 | -0.058097 | | 3 1 3 1 | 2 2 1 2 | 73 30 | 2658 | 0.057404 | | 3 1 3 1 | 3 2 1 2 | 74 30 | 2731 | -0.062075 | | 3 1 3 1 | 4 2 1 2 | 75 30 | 2805 | -0.058097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.192151 Printed all double excitations greater than 0.055481 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.274013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274103 7.458725 Converged root to diff. -0.000090 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.835153099130068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1456 % Double Excitation Contribution : 7.8544 % ||T1||/||T2|| : 3.4251 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 | | 0.804497 | | 1 1 | 2 2 | 30 | | -0.319010 | | 1 1 | 3 2 | 31 | | 0.322294 | | 1 1 | 4 2 | 32 | | 0.221382 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.070057 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.062488 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.059284 | | 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.066460 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.062488 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.059284 | | 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.066460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.191985 Printed all double excitations greater than 0.056052 -------------------------- 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= 0.369217 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2721214859 7.4048023049 2 0.3539746680 9.6321406903 3 0.3708860120 10.0923217696 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.837134708380333 @@ 1 2 -106.755281526338351 @@ 1 3 -106.738370182328850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8778 % Double Excitation Contribution (+/-): 1.0469 % / 2.0753 % ||T1||/||T2|| : 5.5704 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 | | 0.816337 | | 1 1 | 2 2 | 30 | | -0.340411 | | 1 1 | 3 2 | 31 | | 0.326618 | | 1 1 | 4 2 | 32 | | 0.236146 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 1 | 34 1 | (+) 562 | -0.007429 | | 1 1 1 1 | 13 1 2 1 | 41 1 | (+) 821 | -0.011065 | | 1 1 1 1 | 16 1 2 1 | 44 1 | (-) 947 | 0.008747 | | 1 1 1 1 | 1 4 2 1 | 29 4 | (-) 410 | 0.008471 | | 1 1 1 1 | 1 6 2 1 | 29 6 | (-) 412 | -0.009790 | | 1 1 1 1 | 1 8 2 1 | 29 8 | (-) 414 | 0.012303 | | 1 1 1 1 | 1 13 2 1 | 29 13 | (-) 419 | -0.010773 | | 1 1 1 1 | 1 15 2 1 | 29 15 | (-) 421 | 0.009745 | | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.011301 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.035248 | | 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | 0.017195 | | 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.024508 | | 1 1 1 1 | 13 1 2 2 | 41 29 | (-) 849 | 0.015079 | | 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | -0.014316 | | 1 1 1 1 | 15 1 2 2 | 43 29 | (-) 932 | 0.015914 | | 1 1 1 1 | 16 1 2 2 | 44 29 | (-) 975 | 0.012204 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.013356 | | 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | -0.007474 | | 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | -0.009647 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.013006 | | 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.010300 | | 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | 0.009297 | | 2 1 2 1 | 10 1 1 1 | 66 1 | (-) 2146 | 0.009648 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.016538 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.018925 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.028772 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.033204 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.027178 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.030828 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.029820 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.034708 | | 2 1 2 1 | 7 1 1 2 | 63 29 | (+) 1982 | -0.011808 | | 2 1 2 1 | 7 1 1 2 | 63 29 | (-) 1982 | -0.015095 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | -0.019219 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | -0.022887 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.016554 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.020070 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | 0.007508 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | -0.010066 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | -0.013025 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | 0.010687 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | 0.012635 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | 0.010723 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | 0.013501 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | 0.007302 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | 0.008994 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | -0.008537 | | 2 1 2 1 | 1 3 1 2 | 57 31 | (-) 1627 | -0.007399 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | 0.011332 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.013680 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | -0.009389 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | -0.011030 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | -0.012908 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | -0.015287 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | -0.009005 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | -0.010476 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | 0.007177 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | 0.008531 | | 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | -0.008063 | | 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | -0.009266 | | 3 1 3 1 | 10 1 1 1 | 81 1 | (-) 3241 | 0.009648 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.016538 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.018925 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.028772 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.033204 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.027178 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.030828 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.029820 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.034708 | | 3 1 3 1 | 7 1 1 2 | 78 29 | (+) 3032 | -0.011808 | | 3 1 3 1 | 7 1 1 2 | 78 29 | (-) 3032 | -0.015095 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | -0.019219 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | -0.022887 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.016554 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.020070 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | 0.007508 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | -0.010066 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | -0.013025 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | 0.010687 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | 0.012635 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | 0.010723 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | 0.013501 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | 0.007302 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | 0.008994 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | -0.008537 | | 3 1 3 1 | 1 3 1 2 | 72 31 | (-) 2587 | -0.007399 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | 0.011332 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.013680 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | -0.009389 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | -0.011030 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | -0.012908 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | -0.015287 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | -0.009005 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | -0.010476 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | 0.007177 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | 0.008531 | | 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | -0.008063 | | 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | -0.009266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.196853 Printed all double excitations greater than 0.007068 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0910 % Double Excitation Contribution (+/-): 1.0147 % / 1.8944 % ||T1||/||T2|| : 5.7772 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 | | 0.268256 | | 1 1 | 2 2 | 30 | | 0.795854 | | 1 1 | 3 2 | 31 | | 0.356784 | | 1 1 | 4 2 | 32 | | -0.216129 | | 1 1 | 6 2 | 34 | | 0.261636 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 2 2 1 | 41 2 | (+) 822 | -0.010676 | | 1 1 1 1 | 16 2 2 1 | 44 2 | (-) 948 | 0.008882 | | 1 1 1 1 | 2 4 2 1 | 30 4 | (-) 439 | 0.007960 | | 1 1 1 1 | 2 6 2 1 | 30 6 | (-) 441 | -0.009419 | | 1 1 1 1 | 2 8 2 1 | 30 8 | (-) 443 | 0.011390 | | 1 1 1 1 | 2 13 2 1 | 30 13 | (-) 448 | -0.010646 | | 1 1 1 1 | 2 15 2 1 | 30 15 | (-) 450 | 0.008482 | | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.012012 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.013856 | | 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.008496 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.032768 | | 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | 0.015588 | | 1 1 1 1 | 9 2 2 2 | 37 30 | (-) 696 | 0.007721 | | 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | 0.022472 | | 1 1 1 1 | 13 2 2 2 | 41 30 | (-) 850 | 0.018581 | | 1 1 1 1 | 14 2 2 2 | 42 30 | (-) 891 | -0.014812 | | 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | 0.014156 | | 1 1 1 1 | 16 2 2 2 | 44 30 | (-) 976 | 0.010251 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.015217 | | 1 1 1 1 | 8 3 2 2 | 36 31 | (-) 661 | 0.006967 | | 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.010445 | | 1 1 1 1 | 13 3 2 2 | 41 31 | (-) 851 | 0.007311 | | 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | -0.009204 | | 1 1 1 1 | 13 6 2 2 | 41 34 | (-) 854 | 0.007049 | | 2 1 2 1 | 10 2 1 1 | 66 2 | (-) 2147 | 0.009417 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.007006 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.010789 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.011947 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.010635 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.010412 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.011043 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.012182 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | -0.007766 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | -0.016103 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | -0.016469 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | 0.026574 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.028467 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | -0.027165 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | -0.031008 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | -0.025122 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | -0.028833 | | 2 1 2 1 | 7 2 1 2 | 63 30 | (+) 1983 | -0.013236 | | 2 1 2 1 | 7 2 1 2 | 63 30 | (-) 1983 | -0.016381 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | -0.015306 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | -0.018973 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | 0.017997 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | 0.021203 | | 2 1 2 1 | 1 3 1 2 | 57 31 | (+) 1627 | -0.007441 | | 2 1 2 1 | 1 3 1 2 | 57 31 | (-) 1627 | -0.007877 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | 0.012319 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.013593 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | -0.012933 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | -0.013415 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | -0.012391 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | -0.014001 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | -0.007793 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | -0.009169 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (+) 2111 | 0.007796 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | 0.009134 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.007733 | | 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | 0.007842 | | 2 1 2 1 | 4 4 1 2 | 60 32 | (+) 1802 | 0.006962 | | 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | 0.008194 | | 2 1 2 1 | 3 6 1 2 | 59 34 | (-) 1745 | -0.008466 | | 2 1 2 1 | 9 6 1 2 | 65 34 | (-) 2114 | 0.007322 | | 3 1 3 1 | 10 2 1 1 | 81 2 | (-) 3242 | 0.009417 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.007006 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.010789 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.011947 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.010635 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.010412 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.011043 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.012182 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | -0.007766 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | -0.016103 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | -0.016469 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | 0.026574 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.028467 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | -0.027165 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | -0.031008 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | -0.025122 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | -0.028833 | | 3 1 3 1 | 7 2 1 2 | 78 30 | (+) 3033 | -0.013236 | | 3 1 3 1 | 7 2 1 2 | 78 30 | (-) 3033 | -0.016381 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | -0.015306 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | -0.018973 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | 0.017997 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | 0.021203 | | 3 1 3 1 | 1 3 1 2 | 72 31 | (+) 2587 | -0.007441 | | 3 1 3 1 | 1 3 1 2 | 72 31 | (-) 2587 | -0.007877 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | 0.012319 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.013593 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | -0.012933 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | -0.013415 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | -0.012391 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | -0.014001 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | -0.007793 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | -0.009169 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (+) 3191 | 0.007796 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | 0.009134 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.007733 | | 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | 0.007842 | | 3 1 3 1 | 4 4 1 2 | 75 32 | (+) 2807 | 0.006962 | | 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | 0.008194 | | 3 1 3 1 | 3 6 1 2 | 74 34 | (-) 2735 | -0.008466 | | 3 1 3 1 | 9 6 1 2 | 80 34 | (-) 3194 | 0.007322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197069 Printed all double excitations greater than 0.006822 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8595 % Double Excitation Contribution (+/-): 0.8656 % / 1.2748 % ||T1||/||T2|| : 6.7616 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 | | 0.550920 | | 2 2 | 2 1 | 58 | | -0.367496 | | 3 3 | 1 1 | 72 | | 0.550920 | | 3 3 | 2 1 | 73 | | -0.367496 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.005945 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (+) 1604 | -0.006178 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.006826 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.007841 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | 0.005998 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | -0.009918 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.007528 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.018096 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.019980 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.010179 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.011286 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.008219 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.008373 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.010170 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.011015 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (+) 1693 | -0.006911 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.007154 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | 0.006933 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | -0.008210 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.007016 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.008406 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.006348 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.006940 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.005945 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (+) 2564 | -0.006178 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.006826 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.007841 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | 0.005998 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | -0.009918 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.007528 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.018096 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.019980 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.010179 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.011286 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.008219 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.008373 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.010170 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.011015 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (+) 2668 | -0.006911 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.007154 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | 0.006933 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | -0.008210 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.007016 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.008406 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.006348 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.006940 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.014154 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.019967 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.021363 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.010652 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.016167 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.017015 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.009230 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.011533 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.006308 | | 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.010919 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.010366 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.020917 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.024104 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.012474 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.019563 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.017320 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.019305 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.017966 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.007943 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.008870 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.011001 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.012686 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.011188 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.013281 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.024104 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.012474 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.022555 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.013248 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.007865 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.015213 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.009688 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.008016 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.008646 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.006533 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.007882 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.019563 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.017320 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.013248 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.007865 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.007640 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.019305 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.017966 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.015213 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.009688 | | 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.007852 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.007943 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.008870 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.011001 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.012686 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | 0.008016 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | -0.008646 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.011188 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.013281 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.006533 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.007882 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.014154 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.019967 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.021363 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.010652 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.016167 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.017015 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.009230 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.011533 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.006308 | | 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.010919 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.010366 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006514 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007202 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.007202 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006514 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007202 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.197848 Printed all double excitations greater than 0.005852 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= 0.370886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272140 7.405313 2 0.353992 9.632617 3 0.370898 10.092653 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.738358000829422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8778 % Double Excitation Contribution (+/-): 1.0469 % / 2.0753 % ||T1||/||T2|| : 5.5704 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 | | 0.816334 | | 1 1 | 2 2 | 30 | | -0.340420 | | 1 1 | 3 2 | 31 | | 0.326614 | | 1 1 | 4 2 | 32 | | 0.236149 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 1 | 34 1 | (+) 562 | -0.007429 | | 1 1 1 1 | 13 1 2 1 | 41 1 | (+) 821 | -0.011064 | | 1 1 1 1 | 16 1 2 1 | 44 1 | (-) 947 | 0.008747 | | 1 1 1 1 | 1 4 2 1 | 29 4 | (-) 410 | 0.008471 | | 1 1 1 1 | 1 6 2 1 | 29 6 | (-) 412 | -0.009790 | | 1 1 1 1 | 1 8 2 1 | 29 8 | (-) 414 | 0.012303 | | 1 1 1 1 | 1 13 2 1 | 29 13 | (-) 419 | -0.010773 | | 1 1 1 1 | 1 15 2 1 | 29 15 | (-) 421 | 0.009745 | | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.011301 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.035248 | | 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | 0.017195 | | 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.024508 | | 1 1 1 1 | 13 1 2 2 | 41 29 | (-) 849 | 0.015079 | | 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | -0.014316 | | 1 1 1 1 | 15 1 2 2 | 43 29 | (-) 932 | 0.015914 | | 1 1 1 1 | 16 1 2 2 | 44 29 | (-) 975 | 0.012204 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.013356 | | 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | -0.007475 | | 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | -0.009648 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.013005 | | 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.010300 | | 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | 0.009297 | | 2 1 2 1 | 10 1 1 1 | 66 1 | (-) 2146 | 0.009648 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.016538 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.018925 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.028772 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.033203 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.027178 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.030827 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.029820 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.034708 | | 2 1 2 1 | 7 1 1 2 | 63 29 | (+) 1982 | -0.011808 | | 2 1 2 1 | 7 1 1 2 | 63 29 | (-) 1982 | -0.015095 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | -0.019219 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | -0.022887 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.016554 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.020070 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | 0.007509 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | -0.010066 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | -0.013025 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | 0.010687 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | 0.012635 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | 0.010723 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | 0.013502 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | 0.007302 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | 0.008994 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | -0.008537 | | 2 1 2 1 | 1 3 1 2 | 57 31 | (-) 1627 | -0.007399 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | 0.011332 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.013679 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | -0.009389 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | -0.011030 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | -0.012908 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | -0.015287 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | -0.009005 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | -0.010476 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | 0.007177 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | 0.008531 | | 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | -0.008064 | | 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | -0.009266 | | 3 1 3 1 | 10 1 1 1 | 81 1 | (-) 3241 | 0.009648 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.016538 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.018925 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.028772 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.033203 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.027178 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.030827 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.029820 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.034708 | | 3 1 3 1 | 7 1 1 2 | 78 29 | (+) 3032 | -0.011808 | | 3 1 3 1 | 7 1 1 2 | 78 29 | (-) 3032 | -0.015095 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | -0.019219 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | -0.022887 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.016554 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.020070 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | 0.007509 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | -0.010066 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | -0.013025 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | 0.010687 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | 0.012635 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | 0.010723 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | 0.013502 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | 0.007302 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | 0.008994 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | -0.008537 | | 3 1 3 1 | 1 3 1 2 | 72 31 | (-) 2587 | -0.007399 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | 0.011332 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.013679 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | -0.009389 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | -0.011030 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | -0.012908 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | -0.015287 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | -0.009005 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | -0.010476 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | 0.007177 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | 0.008531 | | 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | -0.008064 | | 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | -0.009266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.196853 Printed all double excitations greater than 0.007068 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0910 % Double Excitation Contribution (+/-): 1.0147 % / 1.8944 % ||T1||/||T2|| : 5.7772 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 | | 0.268265 | | 1 1 | 2 2 | 30 | | 0.795846 | | 1 1 | 3 2 | 31 | | 0.356788 | | 1 1 | 4 2 | 32 | | -0.216124 | | 1 1 | 6 2 | 34 | | 0.261635 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 2 2 1 | 41 2 | (+) 822 | -0.010676 | | 1 1 1 1 | 16 2 2 1 | 44 2 | (-) 948 | 0.008882 | | 1 1 1 1 | 2 4 2 1 | 30 4 | (-) 439 | 0.007960 | | 1 1 1 1 | 2 6 2 1 | 30 6 | (-) 441 | -0.009419 | | 1 1 1 1 | 2 8 2 1 | 30 8 | (-) 443 | 0.011390 | | 1 1 1 1 | 2 13 2 1 | 30 13 | (-) 448 | -0.010646 | | 1 1 1 1 | 2 15 2 1 | 30 15 | (-) 450 | 0.008482 | | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.012012 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.013857 | | 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.008497 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.032768 | | 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | 0.015587 | | 1 1 1 1 | 9 2 2 2 | 37 30 | (-) 696 | 0.007721 | | 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | 0.022472 | | 1 1 1 1 | 13 2 2 2 | 41 30 | (-) 850 | 0.018581 | | 1 1 1 1 | 14 2 2 2 | 42 30 | (-) 891 | -0.014812 | | 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | 0.014156 | | 1 1 1 1 | 16 2 2 2 | 44 30 | (-) 976 | 0.010251 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.015217 | | 1 1 1 1 | 8 3 2 2 | 36 31 | (-) 661 | 0.006967 | | 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.010445 | | 1 1 1 1 | 13 3 2 2 | 41 31 | (-) 851 | 0.007311 | | 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | -0.009204 | | 1 1 1 1 | 13 6 2 2 | 41 34 | (-) 854 | 0.007049 | | 2 1 2 1 | 10 2 1 1 | 66 2 | (-) 2147 | 0.009417 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.007006 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.010789 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.011947 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.010635 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.010412 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.011043 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.012182 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | -0.007766 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | -0.016103 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | -0.016468 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | 0.026574 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.028467 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | -0.027165 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | -0.031008 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | -0.025122 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | -0.028833 | | 2 1 2 1 | 7 2 1 2 | 63 30 | (+) 1983 | -0.013236 | | 2 1 2 1 | 7 2 1 2 | 63 30 | (-) 1983 | -0.016381 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | -0.015306 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | -0.018973 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | 0.017997 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | 0.021203 | | 2 1 2 1 | 1 3 1 2 | 57 31 | (+) 1627 | -0.007441 | | 2 1 2 1 | 1 3 1 2 | 57 31 | (-) 1627 | -0.007877 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | 0.012319 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.013593 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | -0.012934 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | -0.013415 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | -0.012392 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | -0.014001 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | -0.007793 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | -0.009169 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (+) 2111 | 0.007796 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | 0.009134 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.007733 | | 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | 0.007842 | | 2 1 2 1 | 4 4 1 2 | 60 32 | (+) 1802 | 0.006962 | | 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | 0.008194 | | 2 1 2 1 | 3 6 1 2 | 59 34 | (-) 1745 | -0.008466 | | 2 1 2 1 | 9 6 1 2 | 65 34 | (-) 2114 | 0.007322 | | 3 1 3 1 | 10 2 1 1 | 81 2 | (-) 3242 | 0.009417 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.007006 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.010789 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.011947 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.010635 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.010412 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.011043 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.012182 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | -0.007766 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | -0.016103 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | -0.016468 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | 0.026574 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.028467 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | -0.027165 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | -0.031008 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | -0.025122 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | -0.028833 | | 3 1 3 1 | 7 2 1 2 | 78 30 | (+) 3033 | -0.013236 | | 3 1 3 1 | 7 2 1 2 | 78 30 | (-) 3033 | -0.016381 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | -0.015306 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | -0.018973 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | 0.017997 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | 0.021203 | | 3 1 3 1 | 1 3 1 2 | 72 31 | (+) 2587 | -0.007441 | | 3 1 3 1 | 1 3 1 2 | 72 31 | (-) 2587 | -0.007877 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | 0.012319 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.013593 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | -0.012934 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | -0.013415 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | -0.012392 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | -0.014001 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | -0.007793 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | -0.009169 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (+) 3191 | 0.007796 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | 0.009134 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.007733 | | 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | 0.007842 | | 3 1 3 1 | 4 4 1 2 | 75 32 | (+) 2807 | 0.006962 | | 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | 0.008194 | | 3 1 3 1 | 3 6 1 2 | 74 34 | (-) 2735 | -0.008466 | | 3 1 3 1 | 9 6 1 2 | 80 34 | (-) 3194 | 0.007322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197069 Printed all double excitations greater than 0.006822 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8595 % Double Excitation Contribution (+/-): 0.8656 % / 1.2748 % ||T1||/||T2|| : 6.7616 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 | | 0.550918 | | 2 2 | 2 1 | 58 | | -0.367494 | | 3 3 | 1 1 | 72 | | 0.550918 | | 3 3 | 2 1 | 73 | | -0.367494 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.005945 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (+) 1604 | -0.006178 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.006826 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.007841 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | 0.005997 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | -0.009919 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.007529 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.018096 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.019980 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.010179 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.011287 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.008219 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.008373 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.010170 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.011015 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (+) 1693 | -0.006911 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.007154 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | 0.006933 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | -0.008210 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.007016 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.008406 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.006348 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.006940 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.005945 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (+) 2564 | -0.006178 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.006826 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.007841 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | 0.005997 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | -0.009919 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.007529 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.018096 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.019980 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.010179 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.011287 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.008219 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.008373 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.010170 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.011015 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (+) 2668 | -0.006911 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.007154 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | 0.006933 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | -0.008210 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.007016 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.008406 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.006348 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.006940 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.014154 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.019967 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.021363 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.010652 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.016166 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.017015 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.009230 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.011533 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.006308 | | 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.010919 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.010366 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.020917 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.024104 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.012474 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.019563 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.017320 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.019305 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.017966 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.007943 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.008870 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.011000 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.012686 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.011188 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.013281 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.024104 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.012474 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.022555 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.013248 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.007865 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.015213 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.009688 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.008016 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.008646 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.006533 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.007882 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.019563 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.017320 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.013248 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.007865 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.007640 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.019305 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.017966 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.015213 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.009688 | | 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.007852 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.007943 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.008870 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.011000 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.012686 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | 0.008016 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | -0.008646 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.011188 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.013281 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.006533 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.007882 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.014154 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.019967 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.021363 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.010652 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.016166 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.017015 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.009230 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.011533 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.006308 | | 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.010919 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.010366 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006514 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007202 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.007202 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006514 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007202 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.197848 Printed all double excitations greater than 0.005852 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= 0.353992 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272132 7.405091 2 0.353975 9.632146 Converged root to diff. 0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.755281338388343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8965 % Double Excitation Contribution (+/-): 1.0393 % / 2.0642 % ||T1||/||T2|| : 5.5876 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 | | 0.816387 | | 1 1 | 2 2 | 30 | | -0.340551 | | 1 1 | 3 2 | 31 | | 0.326593 | | 1 1 | 4 2 | 32 | | 0.236182 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 1 | 34 1 | (+) 562 | -0.007416 | | 1 1 1 1 | 13 1 2 1 | 41 1 | (+) 821 | -0.011062 | | 1 1 1 1 | 16 1 2 1 | 44 1 | (-) 947 | 0.008744 | | 1 1 1 1 | 18 1 2 1 | 46 1 | (-) 1036 | -0.007057 | | 1 1 1 1 | 1 4 2 1 | 29 4 | (-) 410 | 0.008456 | | 1 1 1 1 | 1 6 2 1 | 29 6 | (-) 412 | -0.009777 | | 1 1 1 1 | 1 8 2 1 | 29 8 | (-) 414 | 0.012293 | | 1 1 1 1 | 1 13 2 1 | 29 13 | (-) 419 | -0.010773 | | 1 1 1 1 | 1 15 2 1 | 29 15 | (-) 421 | 0.009748 | | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.011232 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.035109 | | 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | 0.017149 | | 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.024473 | | 1 1 1 1 | 13 1 2 2 | 41 29 | (-) 849 | 0.015069 | | 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | -0.014307 | | 1 1 1 1 | 15 1 2 2 | 43 29 | (-) 932 | 0.015908 | | 1 1 1 1 | 16 1 2 2 | 44 29 | (-) 975 | 0.012207 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.013313 | | 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | -0.007459 | | 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | -0.009639 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.012953 | | 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.010284 | | 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | 0.009266 | | 2 1 2 1 | 10 1 1 1 | 66 1 | (-) 2146 | 0.009646 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.016422 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.018809 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.028604 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.033035 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.027052 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.030703 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.029706 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.034593 | | 2 1 2 1 | 7 1 1 2 | 63 29 | (+) 1982 | -0.011791 | | 2 1 2 1 | 7 1 1 2 | 63 29 | (-) 1982 | -0.015077 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | -0.019194 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | -0.022860 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.016552 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.020068 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | 0.007469 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | -0.010013 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | -0.012969 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | 0.010646 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | 0.012596 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | 0.010687 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | 0.013465 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | 0.007295 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | 0.008988 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | -0.008540 | | 2 1 2 1 | 1 3 1 2 | 57 31 | (-) 1627 | -0.007357 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | 0.011272 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.013617 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | -0.009346 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | -0.010985 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | -0.012863 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | -0.015242 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | -0.008992 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | -0.010462 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | 0.007176 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | 0.008498 | | 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | -0.008042 | | 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | -0.009246 | | 3 1 3 1 | 10 1 1 1 | 81 1 | (-) 3241 | 0.009646 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.016422 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.018809 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.028604 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.033035 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.027052 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.030703 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.029706 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.034593 | | 3 1 3 1 | 7 1 1 2 | 78 29 | (+) 3032 | -0.011791 | | 3 1 3 1 | 7 1 1 2 | 78 29 | (-) 3032 | -0.015077 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | -0.019194 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | -0.022860 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.016552 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.020068 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | 0.007469 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | -0.010013 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | -0.012969 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | 0.010646 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | 0.012596 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | 0.010687 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | 0.013465 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | 0.007295 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | 0.008988 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | -0.008540 | | 3 1 3 1 | 1 3 1 2 | 72 31 | (-) 2587 | -0.007357 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | 0.011272 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.013617 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | -0.009346 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | -0.010985 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | -0.012863 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | -0.015242 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | -0.008992 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | -0.010462 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | 0.007176 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | 0.008498 | | 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | -0.008042 | | 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | -0.009246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.196872 Printed all double excitations greater than 0.007047 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1070 % Double Excitation Contribution (+/-): 1.0079 % / 1.8850 % ||T1||/||T2|| : 5.7937 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 | | 0.268433 | | 1 1 | 2 2 | 30 | | 0.795874 | | 1 1 | 3 2 | 31 | | 0.356849 | | 1 1 | 4 2 | 32 | | -0.216100 | | 1 1 | 6 2 | 34 | | 0.261621 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 2 2 1 | 41 2 | (+) 822 | -0.010675 | | 1 1 1 1 | 16 2 2 1 | 44 2 | (-) 948 | 0.008879 | | 1 1 1 1 | 2 4 2 1 | 30 4 | (-) 439 | 0.007947 | | 1 1 1 1 | 2 6 2 1 | 30 6 | (-) 441 | -0.009407 | | 1 1 1 1 | 2 8 2 1 | 30 8 | (-) 443 | 0.011381 | | 1 1 1 1 | 2 13 2 1 | 30 13 | (-) 448 | -0.010645 | | 1 1 1 1 | 2 15 2 1 | 30 15 | (-) 450 | 0.008484 | | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.011935 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.013803 | | 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.008488 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.032656 | | 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | 0.015551 | | 1 1 1 1 | 9 2 2 2 | 37 30 | (-) 696 | 0.007710 | | 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | 0.022442 | | 1 1 1 1 | 13 2 2 2 | 41 30 | (-) 850 | 0.018565 | | 1 1 1 1 | 14 2 2 2 | 42 30 | (-) 891 | -0.014802 | | 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | 0.014152 | | 1 1 1 1 | 16 2 2 2 | 44 30 | (-) 976 | 0.010254 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.015162 | | 1 1 1 1 | 8 3 2 2 | 36 31 | (-) 661 | 0.006950 | | 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.010432 | | 1 1 1 1 | 13 3 2 2 | 41 31 | (-) 851 | 0.007306 | | 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | -0.009173 | | 1 1 1 1 | 13 6 2 2 | 41 34 | (-) 854 | 0.007043 | | 2 1 2 1 | 10 2 1 1 | 66 2 | (-) 2147 | 0.009415 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.006963 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.010730 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.011887 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.010589 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.010370 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.011005 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.012144 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | -0.007760 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | -0.016000 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | -0.016375 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | 0.026430 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.028330 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | -0.027052 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | -0.030896 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | -0.025032 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | -0.028741 | | 2 1 2 1 | 7 2 1 2 | 63 30 | (+) 1983 | -0.013219 | | 2 1 2 1 | 7 2 1 2 | 63 30 | (-) 1983 | -0.016361 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | -0.015290 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | -0.018954 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | 0.017993 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | 0.021197 | | 2 1 2 1 | 1 3 1 2 | 57 31 | (+) 1627 | -0.007397 | | 2 1 2 1 | 1 3 1 2 | 57 31 | (-) 1627 | -0.007835 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | 0.012258 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.013532 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | -0.012883 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | -0.013368 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | -0.012351 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | -0.013960 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | -0.007785 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | -0.009160 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (+) 2111 | 0.007795 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | 0.009133 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.007704 | | 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | 0.007816 | | 2 1 2 1 | 4 4 1 2 | 60 32 | (+) 1802 | 0.006940 | | 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | 0.008173 | | 2 1 2 1 | 3 6 1 2 | 59 34 | (-) 1745 | -0.008447 | | 2 1 2 1 | 9 6 1 2 | 65 34 | (-) 2114 | 0.007319 | | 3 1 3 1 | 10 2 1 1 | 81 2 | (-) 3242 | 0.009415 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.006963 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.010730 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.011887 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.010589 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.010370 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.011005 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.012144 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | -0.007760 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | -0.016000 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | -0.016375 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | 0.026430 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.028330 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | -0.027052 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | -0.030896 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | -0.025032 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | -0.028741 | | 3 1 3 1 | 7 2 1 2 | 78 30 | (+) 3033 | -0.013219 | | 3 1 3 1 | 7 2 1 2 | 78 30 | (-) 3033 | -0.016361 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | -0.015290 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | -0.018954 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | 0.017993 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | 0.021197 | | 3 1 3 1 | 1 3 1 2 | 72 31 | (+) 2587 | -0.007397 | | 3 1 3 1 | 1 3 1 2 | 72 31 | (-) 2587 | -0.007835 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | 0.012258 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.013532 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | -0.012883 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | -0.013368 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | -0.012351 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | -0.013960 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | -0.007785 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | -0.009160 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (+) 3191 | 0.007795 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | 0.009133 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.007704 | | 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | 0.007816 | | 3 1 3 1 | 4 4 1 2 | 75 32 | (+) 2807 | 0.006940 | | 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | 0.008173 | | 3 1 3 1 | 3 6 1 2 | 74 34 | (-) 2735 | -0.008447 | | 3 1 3 1 | 9 6 1 2 | 80 34 | (-) 3194 | 0.007319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197086 Printed all double excitations greater than 0.006803 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.272132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272191 7.406690 Converged root to diff. -0.000059 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.837065343403381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9898 % Double Excitation Contribution (+/-): 1.0009 % / 2.0093 % ||T1||/||T2|| : 5.6763 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 | | 0.816681 | | 1 1 | 2 2 | 30 | | -0.340861 | | 1 1 | 3 2 | 31 | | 0.326646 | | 1 1 | 4 2 | 32 | | 0.236485 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 1 | 34 1 | (+) 562 | -0.007360 | | 1 1 1 1 | 13 1 2 1 | 41 1 | (+) 821 | -0.011051 | | 1 1 1 1 | 16 1 2 1 | 44 1 | (-) 947 | 0.008727 | | 1 1 1 1 | 18 1 2 1 | 46 1 | (-) 1036 | -0.007051 | | 1 1 1 1 | 1 4 2 1 | 29 4 | (-) 410 | 0.008385 | | 1 1 1 1 | 1 6 2 1 | 29 6 | (-) 412 | -0.009709 | | 1 1 1 1 | 1 8 2 1 | 29 8 | (-) 414 | 0.012238 | | 1 1 1 1 | 1 13 2 1 | 29 13 | (-) 419 | -0.010766 | | 1 1 1 1 | 1 15 2 1 | 29 15 | (-) 421 | 0.009757 | | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.010892 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.034421 | | 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | 0.016942 | | 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.024293 | | 1 1 1 1 | 13 1 2 2 | 41 29 | (-) 849 | 0.015015 | | 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | -0.014265 | | 1 1 1 1 | 15 1 2 2 | 43 29 | (-) 932 | 0.015888 | | 1 1 1 1 | 16 1 2 2 | 44 29 | (-) 975 | 0.012219 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.013081 | | 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | -0.007367 | | 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | -0.009581 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.012700 | | 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.010209 | | 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | 0.006997 | | 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | 0.009126 | | 2 1 2 1 | 10 1 1 1 | 66 1 | (-) 2146 | 0.009633 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.015833 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.018243 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.027750 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.032211 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.026422 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.030092 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.029120 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.034021 | | 2 1 2 1 | 7 1 1 2 | 63 29 | (+) 1982 | -0.011701 | | 2 1 2 1 | 7 1 1 2 | 63 29 | (-) 1982 | -0.014983 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | -0.019048 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | -0.022715 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.016526 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.020047 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | 0.007265 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | -0.009719 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | -0.012675 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | 0.010421 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | 0.012382 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | 0.010488 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | 0.013268 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | 0.007248 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | 0.008941 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | -0.007004 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | -0.008534 | | 2 1 2 1 | 1 3 1 2 | 57 31 | (-) 1627 | -0.007146 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | 0.010955 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.013310 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | -0.009123 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | -0.010766 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | -0.012636 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | -0.015023 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | -0.008926 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | -0.010397 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | 0.007172 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | 0.008329 | | 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | -0.007929 | | 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | -0.009138 | | 3 1 3 1 | 10 1 1 1 | 81 1 | (-) 3241 | 0.009633 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.015833 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.018243 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.027750 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.032211 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.026422 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.030092 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.029120 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.034021 | | 3 1 3 1 | 7 1 1 2 | 78 29 | (+) 3032 | -0.011701 | | 3 1 3 1 | 7 1 1 2 | 78 29 | (-) 3032 | -0.014983 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | -0.019048 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | -0.022715 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.016526 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.020047 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | 0.007265 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | -0.009719 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | -0.012675 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | 0.010421 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | 0.012382 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | 0.010488 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | 0.013268 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | 0.007248 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | 0.008941 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | -0.007004 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | -0.008534 | | 3 1 3 1 | 1 3 1 2 | 72 31 | (-) 2587 | -0.007146 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | 0.010955 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.013310 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | -0.009123 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | -0.010766 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | -0.012636 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | -0.015023 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | -0.008926 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | -0.010397 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | 0.007172 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | 0.008329 | | 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | -0.007929 | | 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | -0.009138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196967 Printed all double excitations greater than 0.006940 ******************************************************************************* -------------------------- 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= 0.392833 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3098225416 8.4307002166 2 0.3465240886 9.4294001125 3 0.3931048500 10.6969271088 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.799433652682865 @@ 2 2 -106.762732105708437 @@ 2 3 -106.716151344266791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4263 % Double Excitation Contribution : 7.5737 % ||T1||/||T2|| : 3.4934 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 | | 0.808745 | | 1 2 | 2 1 | 32 | | -0.327374 | | 1 2 | 3 1 | 33 | | 0.309097 | | 1 2 | 4 1 | 34 | | 0.226239 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.069994 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.066664 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.075603 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.060637 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.057014 | | 1 1 2 1 | 24 13 1 2 | 54 41 | 2614 | 0.057656 | | 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.063820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.192277 Printed all double excitations greater than 0.055041 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2809 % Double Excitation Contribution : 7.7191 % ||T1||/||T2|| : 3.4576 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 | | 0.811128 | | 2 1 | 2 2 | 17 | | -0.465456 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.064244 | | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.063478 | | 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.064828 | | 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.062444 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.062411 | | 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.063721 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.072960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.192126 Printed all double excitations greater than 0.055567 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8813 % Double Excitation Contribution : 7.1187 % ||T1||/||T2|| : 3.6121 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 | | 0.267521 | | 1 2 | 2 1 | 32 | | 0.800634 | | 1 2 | 3 1 | 33 | | 0.339385 | | 1 2 | 4 1 | 34 | | -0.215819 | | 1 2 | 6 1 | 36 | | 0.214958 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 15 1 2 | 12 43 | 2700 | 0.062676 | | 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.062025 | | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.069500 | | 1 1 2 1 | 8 15 1 2 | 38 43 | 2726 | -0.065304 | | 1 1 2 1 | 21 15 1 2 | 51 43 | 2739 | 0.054258 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.058867 | | 1 1 2 1 | 23 15 1 2 | 53 43 | 2741 | -0.054016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.192750 Printed all double excitations greater than 0.053362 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= 0.393105 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309823 8.430713 2 0.346525 9.429416 3 0.393105 10.696944 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.716150736684938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4263 % Double Excitation Contribution : 7.5737 % ||T1||/||T2|| : 3.4934 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 | | 0.808745 | | 1 2 | 2 1 | 32 | | -0.327374 | | 1 2 | 3 1 | 33 | | 0.309097 | | 1 2 | 4 1 | 34 | | 0.226239 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.069994 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.066664 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.075603 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.060637 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.057014 | | 1 1 2 1 | 24 13 1 2 | 54 41 | 2614 | 0.057656 | | 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.063820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.192277 Printed all double excitations greater than 0.055041 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2809 % Double Excitation Contribution : 7.7191 % ||T1||/||T2|| : 3.4576 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 | | 0.811128 | | 2 1 | 2 2 | 17 | | -0.465456 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.064244 | | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.063478 | | 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.064828 | | 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.062444 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.062411 | | 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.063721 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.072960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.192126 Printed all double excitations greater than 0.055567 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8813 % Double Excitation Contribution : 7.1187 % ||T1||/||T2|| : 3.6121 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 | | 0.267521 | | 1 2 | 2 1 | 32 | | 0.800634 | | 1 2 | 3 1 | 33 | | 0.339385 | | 1 2 | 4 1 | 34 | | -0.215819 | | 1 2 | 6 1 | 36 | | 0.214958 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 15 1 2 | 12 43 | 2700 | 0.062676 | | 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.062025 | | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.069500 | | 1 1 2 1 | 8 15 1 2 | 38 43 | 2726 | -0.065304 | | 1 1 2 1 | 21 15 1 2 | 51 43 | 2739 | 0.054258 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.058867 | | 1 1 2 1 | 23 15 1 2 | 53 43 | 2741 | -0.054016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.192750 Printed all double excitations greater than 0.053362 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= 0.346525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309821 8.430650 2 0.346549 9.430077 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.762707240272817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5204 % Double Excitation Contribution : 7.4796 % ||T1||/||T2|| : 3.5171 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 | | 0.809185 | | 1 2 | 2 1 | 32 | | -0.327525 | | 1 2 | 3 1 | 33 | | 0.309235 | | 1 2 | 4 1 | 34 | | 0.226311 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.069319 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.066142 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.075142 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.059873 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.056433 | | 1 1 2 1 | 24 13 1 2 | 54 41 | 2614 | 0.056963 | | 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.063303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.192375 Printed all double excitations greater than 0.054698 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3890 % Double Excitation Contribution : 7.6110 % ||T1||/||T2|| : 3.4841 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 | | 0.811704 | | 2 1 | 2 2 | 17 | | -0.465597 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.063389 | | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.062818 | | 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.064242 | | 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.061559 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.061737 | | 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.063125 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.072205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.192238 Printed all double excitations greater than 0.055176 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.309821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309820 8.430625 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.799436418532650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5908 % Double Excitation Contribution : 7.4092 % ||T1||/||T2|| : 3.5351 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 | | 0.809496 | | 1 2 | 2 1 | 32 | | -0.327665 | | 1 2 | 3 1 | 33 | | 0.309323 | | 1 2 | 4 1 | 34 | | 0.226402 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.068815 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.065749 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.074794 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.059299 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.055997 | | 1 1 2 1 | 24 13 1 2 | 54 41 | 2614 | 0.056442 | | 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.062911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.192448 Printed all double excitations greater than 0.054440 ******************************************************************************* -------------------------- 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= 0.389893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3070324550 8.3547780977 2 0.3447245389 9.3804318737 3 0.3905113217 10.6263536140 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.802223739300047 @@ 2 2 -106.764531655427206 @@ 2 3 -106.718744872558858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4398 % Double Excitation Contribution (+/-): 0.7049 % / 1.8553 % ||T1||/||T2|| : 6.1693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.815608 | | 1 2 | 2 1 | 32 | | -0.351967 | | 1 2 | 3 1 | 33 | | 0.311135 | | 1 2 | 4 1 | 34 | | 0.253731 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.032732 | | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.032707 | | 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.036323 | | 1 1 2 1 | 1 14 1 2 | 31 42 | (-) 2655 | 0.032308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197423 Printed all double excitations greater than 0.032001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1596 % Double Excitation Contribution (+/-): 0.8934 % / 1.9470 % ||T1||/||T2|| : 5.8487 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 | | 0.819896 | | 2 1 | 2 2 | 17 | | -0.489178 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.036844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.197139 Printed all double excitations greater than 0.033707 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4929 % Double Excitation Contribution (+/-): 0.7030 % / 1.8041 % ||T1||/||T2|| : 6.2359 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 | | 0.307428 | | 1 2 | 2 1 | 32 | | 0.795377 | | 1 2 | 3 1 | 33 | | 0.347037 | | 1 2 | 4 1 | 34 | | -0.238678 | | 1 2 | 6 1 | 36 | | 0.240073 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.032243 | | 1 1 2 1 | 8 15 1 2 | 38 43 | (-) 2726 | 0.032233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.197477 Printed all double excitations greater than 0.031668 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= 0.390511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307038 8.354924 2 0.344731 9.380600 3 0.390516 10.626494 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 -106.718739704989488 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4398 % Double Excitation Contribution (+/-): 0.7049 % / 1.8553 % ||T1||/||T2|| : 6.1693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.815607 | | 1 2 | 2 1 | 32 | | -0.351970 | | 1 2 | 3 1 | 33 | | 0.311134 | | 1 2 | 4 1 | 34 | | 0.253732 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.032732 | | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.032707 | | 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.036323 | | 1 1 2 1 | 1 14 1 2 | 31 42 | (-) 2655 | 0.032308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197423 Printed all double excitations greater than 0.032001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1596 % Double Excitation Contribution (+/-): 0.8934 % / 1.9470 % ||T1||/||T2|| : 5.8487 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 | | 0.819896 | | 2 1 | 2 2 | 17 | | -0.489178 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.036844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.197139 Printed all double excitations greater than 0.033707 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4928 % Double Excitation Contribution (+/-): 0.7030 % / 1.8041 % ||T1||/||T2|| : 6.2359 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 | | 0.307432 | | 1 2 | 2 1 | 32 | | 0.795376 | | 1 2 | 3 1 | 33 | | 0.347038 | | 1 2 | 4 1 | 34 | | -0.238677 | | 1 2 | 6 1 | 36 | | 0.240072 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.032243 | | 1 1 2 1 | 8 15 1 2 | 38 43 | (-) 2726 | 0.032233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.197477 Printed all double excitations greater than 0.031668 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= 0.344731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306999 8.353863 2 0.344730 9.380582 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.764526141990515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4753 % Double Excitation Contribution (+/-): 0.6929 % / 1.8319 % ||T1||/||T2|| : 6.2136 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 | | 0.815795 | | 1 2 | 2 1 | 32 | | -0.352028 | | 1 2 | 3 1 | 33 | | 0.311163 | | 1 2 | 4 1 | 34 | | 0.253726 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.032401 | | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.032442 | | 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.036089 | | 1 1 2 1 | 1 14 1 2 | 31 42 | (-) 2655 | 0.032053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197459 Printed all double excitations greater than 0.031779 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2036 % Double Excitation Contribution (+/-): 0.8774 % / 1.9190 % ||T1||/||T2|| : 5.8958 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 | | 0.820150 | | 2 1 | 2 2 | 17 | | -0.489213 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.036459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.197184 Printed all double excitations greater than 0.033445 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.306999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306977 8.353281 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 -106.802278768630515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5035 % Double Excitation Contribution (+/-): 0.6833 % / 1.8132 % ||T1||/||T2|| : 6.2494 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 | | 0.815909 | | 1 2 | 2 1 | 32 | | -0.352099 | | 1 2 | 3 1 | 33 | | 0.311176 | | 1 2 | 4 1 | 34 | | 0.253781 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.032137 | | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.032234 | | 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.035901 | | 1 1 2 1 | 1 14 1 2 | 31 42 | (-) 2655 | 0.031847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197488 Printed all double excitations greater than 0.031601 ******************************************************************************* -------------------------- 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= 0.392833 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3098225416 8.4307002166 2 0.3465240886 9.4294001125 3 0.3931048500 10.6969271088 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.799433652682865 @@ 3 2 -106.762732105708437 @@ 3 3 -106.716151344266791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4263 % Double Excitation Contribution : 7.5737 % ||T1||/||T2|| : 3.4934 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 | | 0.808745 | | 1 3 | 2 1 | 38 | | -0.327374 | | 1 3 | 3 1 | 39 | | 0.309097 | | 1 3 | 4 1 | 40 | | 0.226239 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.060637 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.057014 | | 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.063820 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.069994 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.066664 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.075603 | | 1 1 3 1 | 22 21 1 2 | 58 49 | 3130 | 0.057656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.192277 Printed all double excitations greater than 0.055041 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2809 % Double Excitation Contribution : 7.7191 % ||T1||/||T2|| : 3.4576 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 | | 0.811128 | | 3 1 | 2 2 | 17 | | -0.465456 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.062444 | | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.062411 | | 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.063721 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.064244 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.063478 | | 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.064828 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.072960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.192126 Printed all double excitations greater than 0.055567 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8813 % Double Excitation Contribution : 7.1187 % ||T1||/||T2|| : 3.6121 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 | | 0.267521 | | 1 3 | 2 1 | 38 | | 0.800634 | | 1 3 | 3 1 | 39 | | 0.339385 | | 1 3 | 4 1 | 40 | | -0.215819 | | 1 3 | 6 1 | 42 | | 0.214958 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 2 2 | 16 51 | 3216 | 0.062676 | | 1 1 3 1 | 4 23 1 2 | 40 51 | 3240 | 0.054258 | | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.058867 | | 1 1 3 1 | 6 23 1 2 | 42 51 | 3242 | -0.054016 | | 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.062025 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.069500 | | 1 1 3 1 | 21 23 1 2 | 57 51 | 3257 | -0.065304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.192750 Printed all double excitations greater than 0.053362 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= 0.393105 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309823 8.430713 2 0.346525 9.429416 3 0.393105 10.696944 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.716150736684938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4263 % Double Excitation Contribution : 7.5737 % ||T1||/||T2|| : 3.4934 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 | | 0.808745 | | 1 3 | 2 1 | 38 | | -0.327374 | | 1 3 | 3 1 | 39 | | 0.309097 | | 1 3 | 4 1 | 40 | | 0.226239 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.060637 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.057014 | | 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.063820 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.069994 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.066664 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.075603 | | 1 1 3 1 | 22 21 1 2 | 58 49 | 3130 | 0.057656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.192277 Printed all double excitations greater than 0.055041 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2809 % Double Excitation Contribution : 7.7191 % ||T1||/||T2|| : 3.4576 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 | | 0.811128 | | 3 1 | 2 2 | 17 | | -0.465456 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.062444 | | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.062411 | | 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.063721 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.064244 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.063478 | | 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.064828 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.072960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.192126 Printed all double excitations greater than 0.055567 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8813 % Double Excitation Contribution : 7.1187 % ||T1||/||T2|| : 3.6121 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 | | 0.267521 | | 1 3 | 2 1 | 38 | | 0.800634 | | 1 3 | 3 1 | 39 | | 0.339385 | | 1 3 | 4 1 | 40 | | -0.215819 | | 1 3 | 6 1 | 42 | | 0.214958 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 2 2 | 16 51 | 3216 | 0.062676 | | 1 1 3 1 | 4 23 1 2 | 40 51 | 3240 | 0.054258 | | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.058867 | | 1 1 3 1 | 6 23 1 2 | 42 51 | 3242 | -0.054016 | | 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.062025 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.069500 | | 1 1 3 1 | 21 23 1 2 | 57 51 | 3257 | -0.065304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.192750 Printed all double excitations greater than 0.053362 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= 0.346525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309821 8.430650 2 0.346549 9.430077 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.762707240272817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5204 % Double Excitation Contribution : 7.4796 % ||T1||/||T2|| : 3.5171 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 | | 0.809185 | | 1 3 | 2 1 | 38 | | -0.327525 | | 1 3 | 3 1 | 39 | | 0.309235 | | 1 3 | 4 1 | 40 | | 0.226311 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.059873 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.056433 | | 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.063303 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.069319 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.066142 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.075142 | | 1 1 3 1 | 22 21 1 2 | 58 49 | 3130 | 0.056963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.192375 Printed all double excitations greater than 0.054698 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3890 % Double Excitation Contribution : 7.6110 % ||T1||/||T2|| : 3.4841 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 | | 0.811704 | | 3 1 | 2 2 | 17 | | -0.465597 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.061559 | | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.061737 | | 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.063125 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.063389 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.062818 | | 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.064242 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.072205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.192238 Printed all double excitations greater than 0.055176 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.309821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309820 8.430625 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.799436418532665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5908 % Double Excitation Contribution : 7.4092 % ||T1||/||T2|| : 3.5351 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 | | 0.809496 | | 1 3 | 2 1 | 38 | | -0.327665 | | 1 3 | 3 1 | 39 | | 0.309323 | | 1 3 | 4 1 | 40 | | 0.226402 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.059299 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.055997 | | 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.062911 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.068815 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.065749 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.074794 | | 1 1 3 1 | 22 21 1 2 | 58 49 | 3130 | 0.056442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.192448 Printed all double excitations greater than 0.054440 ******************************************************************************* -------------------------- 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= 0.389893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3070324550 8.3547780977 2 0.3447245389 9.3804318737 3 0.3905113217 10.6263536140 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.802223739300047 @@ 3 2 -106.764531655427206 @@ 3 3 -106.718744872558858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4398 % Double Excitation Contribution (+/-): 0.7049 % / 1.8553 % ||T1||/||T2|| : 6.1693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.815608 | | 1 3 | 2 1 | 38 | | -0.351967 | | 1 3 | 3 1 | 39 | | 0.311135 | | 1 3 | 4 1 | 40 | | 0.253731 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 2 2 | 20 50 | (-) 3156 | 0.032308 | | 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.032732 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.032707 | | 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.036323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197423 Printed all double excitations greater than 0.032001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1596 % Double Excitation Contribution (+/-): 0.8934 % / 1.9470 % ||T1||/||T2|| : 5.8487 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 | | 0.819896 | | 3 1 | 2 2 | 17 | | -0.489178 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.036844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.197139 Printed all double excitations greater than 0.033707 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4929 % Double Excitation Contribution (+/-): 0.7030 % / 1.8041 % ||T1||/||T2|| : 6.2359 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 | | 0.307428 | | 1 3 | 2 1 | 38 | | 0.795377 | | 1 3 | 3 1 | 39 | | 0.347037 | | 1 3 | 4 1 | 40 | | -0.238678 | | 1 3 | 6 1 | 42 | | 0.240073 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.032243 | | 1 1 3 1 | 21 23 1 2 | 57 51 | (-) 3257 | 0.032233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.197477 Printed all double excitations greater than 0.031668 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= 0.390511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307038 8.354924 2 0.344731 9.380600 3 0.390516 10.626494 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 -106.718739704989488 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4398 % Double Excitation Contribution (+/-): 0.7049 % / 1.8553 % ||T1||/||T2|| : 6.1693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.815607 | | 1 3 | 2 1 | 38 | | -0.351970 | | 1 3 | 3 1 | 39 | | 0.311134 | | 1 3 | 4 1 | 40 | | 0.253732 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 2 2 | 20 50 | (-) 3156 | 0.032308 | | 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.032732 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.032707 | | 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.036323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197423 Printed all double excitations greater than 0.032001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1596 % Double Excitation Contribution (+/-): 0.8934 % / 1.9470 % ||T1||/||T2|| : 5.8487 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 | | 0.819896 | | 3 1 | 2 2 | 17 | | -0.489178 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.036844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.197139 Printed all double excitations greater than 0.033707 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4928 % Double Excitation Contribution (+/-): 0.7030 % / 1.8041 % ||T1||/||T2|| : 6.2359 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 | | 0.307432 | | 1 3 | 2 1 | 38 | | 0.795376 | | 1 3 | 3 1 | 39 | | 0.347038 | | 1 3 | 4 1 | 40 | | -0.238677 | | 1 3 | 6 1 | 42 | | 0.240072 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.032243 | | 1 1 3 1 | 21 23 1 2 | 57 51 | (-) 3257 | 0.032233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.197477 Printed all double excitations greater than 0.031668 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= 0.344731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306999 8.353863 2 0.344730 9.380582 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.764526141990515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4753 % Double Excitation Contribution (+/-): 0.6929 % / 1.8319 % ||T1||/||T2|| : 6.2136 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 | | 0.815795 | | 1 3 | 2 1 | 38 | | -0.352028 | | 1 3 | 3 1 | 39 | | 0.311163 | | 1 3 | 4 1 | 40 | | 0.253726 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 2 2 | 20 50 | (-) 3156 | 0.032053 | | 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.032401 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.032442 | | 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.036089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197459 Printed all double excitations greater than 0.031779 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2036 % Double Excitation Contribution (+/-): 0.8774 % / 1.9190 % ||T1||/||T2|| : 5.8958 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 | | 0.820150 | | 3 1 | 2 2 | 17 | | -0.489213 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.036459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.197184 Printed all double excitations greater than 0.033445 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.306999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306977 8.353281 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 -106.802278768630515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5035 % Double Excitation Contribution (+/-): 0.6833 % / 1.8132 % ||T1||/||T2|| : 6.2494 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 | | 0.815909 | | 1 3 | 2 1 | 38 | | -0.352099 | | 1 3 | 3 1 | 39 | | 0.311176 | | 1 3 | 4 1 | 40 | | 0.253781 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 2 2 | 20 50 | (-) 3156 | 0.031847 | | 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.032137 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.032234 | | 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.035901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197488 Printed all double excitations greater than 0.031601 ******************************************************************************* -------------------------- 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= 0.462208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3800538587 10.3417915706 2 0.3815504330 10.3825154284 3 0.4622307079 12.5779373865 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.729202335553978 @@ 4 2 -106.727705761272773 @@ 4 3 -106.647025486383384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7215 % Double Excitation Contribution : 7.2785 % ||T1||/||T2|| : 3.5692 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 | | 0.575691 | | 2 3 | 2 1 | 29 | | -0.329645 | | 3 2 | 1 1 | 13 | | 0.575691 | | 3 2 | 2 1 | 14 | | -0.329645 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013713 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013713 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.015101 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014963 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014963 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.015101 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.017871 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.022543 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.034432 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.035705 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.026059 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.025409 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.029287 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011431 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.020531 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.018600 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.043024 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.018376 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.023476 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.017490 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.017793 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.014617 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.043080 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.042728 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.043214 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.019424 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.027599 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.028268 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.020783 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.013344 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.016312 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.025333 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.022180 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.026061 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.017138 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.014348 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.011034 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.012868 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.014840 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.016658 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011140 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.011034 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.012868 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.014840 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.016658 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.011140 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.027409 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.047318 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.048195 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.050158 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.016137 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.027080 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.017871 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.043024 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.018376 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.023476 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.017490 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.017793 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.047318 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.048195 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.050158 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.022543 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.034432 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.035705 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.020783 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.013344 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.016137 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.027080 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.025409 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.029287 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011431 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.020531 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.018600 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.014617 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.026059 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.043080 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.042728 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.043214 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.019424 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.027599 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.028268 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.027409 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.016312 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.025333 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.022180 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.026061 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.017138 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.014348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.192584 Printed all double excitations greater than 0.010791 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9152 % Double Excitation Contribution : 7.0848 % ||T1||/||T2|| : 3.6214 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 | | -0.578125 | | 2 3 | 2 1 | 29 | | 0.327265 | | 3 2 | 1 1 | 13 | | 0.578125 | | 3 2 | 2 1 | 14 | | -0.327265 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013781 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | -0.013781 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.015189 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.015189 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | 0.015189 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.015189 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.017943 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.022549 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.034405 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.035739 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.026041 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.024180 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.028288 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011134 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.020082 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.018236 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.043205 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.018425 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.023562 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.017558 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.017865 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.014664 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.043134 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.042859 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.043380 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.019515 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.027760 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.028451 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.020582 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.013230 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.015924 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.024769 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.021897 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.025702 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.017110 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.014395 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.011017 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.012905 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | 0.014866 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.016718 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | 0.011170 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.011017 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.012905 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.014866 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.016718 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.011170 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.026041 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.046534 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.047956 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.049953 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.012524 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.024769 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | -0.017943 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.043205 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.018425 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.023562 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.017558 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.017865 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | -0.046534 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.047956 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.049953 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | 0.022549 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | 0.034405 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | -0.035739 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.020582 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.013230 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.012524 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.024769 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.024180 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.028288 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.011134 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.020082 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.018236 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | -0.014664 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | 0.026041 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | -0.043134 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.042859 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.043380 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | 0.019515 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | 0.027760 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | -0.028451 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | 0.026041 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.015924 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.024769 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.021897 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.025702 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.017110 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.014395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.192785 Printed all double excitations greater than 0.010647 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7739 % Double Excitation Contribution : 7.2261 % ||T1||/||T2|| : 3.5831 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 | | 0.346809 | | 2 3 | 2 1 | 29 | | 0.559368 | | 3 2 | 1 1 | 13 | | 0.346807 | | 3 2 | 2 1 | 14 | | 0.559365 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | 89 | 0.013282 | | 3 2 1 1 | 2 10 1 2 | 2 25 | 1538 | 0.013282 | | 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.014726 | | 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | -0.014454 | | 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | -0.014455 | | 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.014726 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.012188 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.014684 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.020153 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.022930 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.016417 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.044231 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.049440 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.020540 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.034310 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.033384 | | 4 1 1 1 | 4 5 1 2 | 4 33 | 5444 | -0.015306 | | 4 1 1 1 | 6 5 1 2 | 6 33 | 5446 | 0.015759 | | 4 1 1 1 | 4 5 2 2 | 10 33 | 5450 | 0.011192 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.029098 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.011124 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.014295 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.012860 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.011671 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.024304 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.027726 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.024516 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.012744 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.015578 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.018409 | | 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | 0.015666 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.038283 | | 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.017799 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.022799 | | 3 1 2 1 | 13 28 1 1 | 25 28 | 5255 | 0.014587 | | 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | -0.016502 | | 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | 0.014715 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.020728 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.043291 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.038251 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.043422 | | 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.017259 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.028114 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.026062 | | 3 1 2 1 | 7 5 1 2 | 19 33 | 5459 | -0.015758 | | 3 1 2 1 | 9 5 1 2 | 21 33 | 5461 | 0.014881 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.017154 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.027948 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.030869 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.029520 | | 2 1 3 1 | 5 27 1 1 | 32 27 | 5220 | 0.012073 | | 2 1 3 1 | 7 27 1 1 | 34 27 | 5222 | -0.014366 | | 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | 0.015929 | | 2 1 3 1 | 14 27 1 1 | 41 27 | 5229 | -0.011148 | | 2 1 3 1 | 1 28 1 1 | 28 28 | 5258 | 0.010997 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.023833 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.046406 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.012188 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.029099 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.011124 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.014295 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.012860 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.011671 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.027948 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.030869 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.029521 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.014684 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.020153 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.022930 | | 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | 0.015666 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.038283 | | 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | 0.017799 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.022799 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.023833 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.046406 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.044231 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.049441 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.020541 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.034310 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.033385 | | 4 2 1 2 | 1 8 2 1 | 7 64 | 6749 | -0.015306 | | 4 2 1 2 | 3 8 2 1 | 9 64 | 6751 | 0.015759 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.016417 | | 3 2 2 2 | 8 2 1 1 | 20 58 | 6510 | 0.012073 | | 3 2 2 2 | 10 2 1 1 | 22 58 | 6512 | -0.014366 | | 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | 0.015929 | | 3 2 2 2 | 1 3 1 1 | 13 59 | 6545 | 0.014587 | | 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | -0.016502 | | 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | 0.014715 | | 3 2 2 2 | 4 3 1 1 | 16 59 | 6548 | 0.010997 | | 3 2 2 2 | 1 8 1 1 | 13 64 | 6755 | 0.011192 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.024304 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.027726 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.024516 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.012745 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.015578 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.018409 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.017154 | | 2 2 3 2 | 2 2 1 1 | 29 58 | 6519 | -0.011148 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.020728 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.043292 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.038251 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.043422 | | 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.017259 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.028115 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.026062 | | 2 2 3 2 | 7 7 1 1 | 34 63 | 6734 | -0.015759 | | 2 2 3 2 | 9 7 1 1 | 36 63 | 6736 | 0.014881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.192638 Printed all double excitations greater than 0.010753 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= 0.462231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380054 10.341793 2 0.381550 10.382517 3 0.462231 12.577939 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 -106.647025440767848 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7215 % Double Excitation Contribution : 7.2785 % ||T1||/||T2|| : 3.5692 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 | | 0.575691 | | 2 3 | 2 1 | 29 | | -0.329645 | | 3 2 | 1 1 | 13 | | 0.575691 | | 3 2 | 2 1 | 14 | | -0.329645 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013713 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013713 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.015101 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014963 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014963 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.015101 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.017871 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.022543 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.034432 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.035705 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.026059 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.025409 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.029287 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011431 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.020531 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.018600 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.043024 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.018376 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.023476 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.017490 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.017793 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.014617 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.043080 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.042728 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.043214 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.019424 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.027599 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.028268 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.020783 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.013344 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.016312 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.025333 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.022180 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.026061 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.017139 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.014348 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.011034 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.012868 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.014840 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.016658 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011140 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.011034 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.012868 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.014840 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.016658 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.011140 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.027409 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.047318 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.048195 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.050158 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.016137 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.027080 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.017871 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.043024 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.018376 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.023476 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.017490 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.017793 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.047318 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.048195 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.050158 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.022543 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.034432 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.035705 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.020783 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.013344 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.016137 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.027080 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.025409 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.029287 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011431 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.020531 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.018600 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.014617 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.026059 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.043080 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.042728 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.043214 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.019424 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.027599 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.028268 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.027409 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.016312 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.025333 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.022180 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.026061 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.017139 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.014348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.192584 Printed all double excitations greater than 0.010791 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9152 % Double Excitation Contribution : 7.0848 % ||T1||/||T2|| : 3.6214 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 | | -0.578125 | | 2 3 | 2 1 | 29 | | 0.327265 | | 3 2 | 1 1 | 13 | | 0.578125 | | 3 2 | 2 1 | 14 | | -0.327265 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013781 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | -0.013781 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.015189 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.015189 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | 0.015189 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.015189 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.017943 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.022549 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.034405 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.035739 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.026041 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.024180 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.028288 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011134 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.020082 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.018236 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.043205 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.018425 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.023562 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.017558 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.017865 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.014664 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.043134 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.042859 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.043380 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.019515 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.027760 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.028451 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.020582 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.013230 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.015924 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.024769 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.021897 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.025702 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.017110 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.014395 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.011017 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.012905 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | 0.014866 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.016718 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | 0.011170 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.011017 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.012905 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.014866 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.016718 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.011170 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.026041 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.046534 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.047956 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.049953 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.012524 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.024769 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | -0.017943 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.043205 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.018425 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.023562 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.017558 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.017865 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | -0.046534 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.047956 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.049953 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | 0.022549 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | 0.034405 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | -0.035739 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.020582 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.013230 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.012524 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.024769 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.024180 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.028288 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.011134 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.020082 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.018236 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | -0.014664 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | 0.026041 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | -0.043134 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.042859 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.043380 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | 0.019515 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | 0.027760 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | -0.028451 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | 0.026041 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.015924 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.024769 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.021897 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.025702 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.017110 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.014395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.192785 Printed all double excitations greater than 0.010647 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7739 % Double Excitation Contribution : 7.2261 % ||T1||/||T2|| : 3.5831 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 | | 0.346809 | | 2 3 | 2 1 | 29 | | 0.559368 | | 3 2 | 1 1 | 13 | | 0.346807 | | 3 2 | 2 1 | 14 | | 0.559365 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | 89 | 0.013282 | | 3 2 1 1 | 2 10 1 2 | 2 25 | 1538 | 0.013282 | | 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.014726 | | 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | -0.014454 | | 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | -0.014455 | | 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.014726 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.012188 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.014684 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.020153 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.022930 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.016417 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.044231 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.049440 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.020540 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.034310 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.033384 | | 4 1 1 1 | 4 5 1 2 | 4 33 | 5444 | -0.015306 | | 4 1 1 1 | 6 5 1 2 | 6 33 | 5446 | 0.015759 | | 4 1 1 1 | 4 5 2 2 | 10 33 | 5450 | 0.011192 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.029098 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.011124 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.014295 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.012860 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.011671 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.024304 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.027726 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.024516 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.012744 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.015578 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.018409 | | 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | 0.015666 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.038283 | | 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.017799 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.022799 | | 3 1 2 1 | 13 28 1 1 | 25 28 | 5255 | 0.014587 | | 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | -0.016502 | | 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | 0.014715 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.020728 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.043291 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.038251 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.043422 | | 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.017259 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.028114 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.026062 | | 3 1 2 1 | 7 5 1 2 | 19 33 | 5459 | -0.015758 | | 3 1 2 1 | 9 5 1 2 | 21 33 | 5461 | 0.014881 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.017154 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.027948 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.030869 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.029520 | | 2 1 3 1 | 5 27 1 1 | 32 27 | 5220 | 0.012073 | | 2 1 3 1 | 7 27 1 1 | 34 27 | 5222 | -0.014366 | | 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | 0.015929 | | 2 1 3 1 | 14 27 1 1 | 41 27 | 5229 | -0.011148 | | 2 1 3 1 | 1 28 1 1 | 28 28 | 5258 | 0.010997 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.023833 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.046406 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.012188 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.029099 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.011124 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.014295 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.012860 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.011671 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.027948 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.030869 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.029521 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.014684 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.020153 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.022930 | | 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | 0.015666 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.038283 | | 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | 0.017799 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.022799 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.023833 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.046406 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.044231 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.049440 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.020541 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.034310 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.033385 | | 4 2 1 2 | 1 8 2 1 | 7 64 | 6749 | -0.015306 | | 4 2 1 2 | 3 8 2 1 | 9 64 | 6751 | 0.015759 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.016417 | | 3 2 2 2 | 8 2 1 1 | 20 58 | 6510 | 0.012073 | | 3 2 2 2 | 10 2 1 1 | 22 58 | 6512 | -0.014366 | | 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | 0.015929 | | 3 2 2 2 | 1 3 1 1 | 13 59 | 6545 | 0.014587 | | 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | -0.016502 | | 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | 0.014715 | | 3 2 2 2 | 4 3 1 1 | 16 59 | 6548 | 0.010997 | | 3 2 2 2 | 1 8 1 1 | 13 64 | 6755 | 0.011192 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.024304 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.027726 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.024516 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.012745 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.015578 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.018409 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.017154 | | 2 2 3 2 | 2 2 1 1 | 29 58 | 6519 | -0.011148 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.020728 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.043292 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.038251 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.043422 | | 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.017259 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.028115 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.026062 | | 2 2 3 2 | 7 7 1 1 | 34 63 | 6734 | -0.015759 | | 2 2 3 2 | 9 7 1 1 | 36 63 | 6736 | 0.014881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.192638 Printed all double excitations greater than 0.010753 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= 0.381550 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380031 10.341171 2 0.381517 10.381609 Converged root to diff. 0.000033 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.727739083253383 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8676 % Double Excitation Contribution : 7.1324 % ||T1||/||T2|| : 3.6084 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 | | 0.576271 | | 2 3 | 2 1 | 29 | | -0.329756 | | 3 2 | 1 1 | 13 | | 0.576271 | | 3 2 | 2 1 | 14 | | -0.329756 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013709 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013709 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.015094 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014954 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014954 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.015094 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.017306 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.022461 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.034318 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.035685 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.025487 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.025134 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.029040 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011392 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.020460 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.018583 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.042162 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.018168 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.023316 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.017425 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.017734 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.014619 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.042212 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.042033 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.042625 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.019327 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.027474 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.028246 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.020409 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.013260 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.016106 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.024983 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.021886 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.025797 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.017059 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.014333 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.010962 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.012795 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.014795 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.016656 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011160 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.010962 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.012795 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.014795 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.016656 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.011160 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.026902 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.046543 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.047568 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.049626 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.015954 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.026754 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.017306 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.042162 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.018168 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.023316 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.017425 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.017734 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.046543 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.047568 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.049626 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.022461 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.034318 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.035685 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.020409 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.013260 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.015954 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.026754 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.025134 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.029040 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011392 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.020460 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.018583 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.014619 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.025487 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.042212 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.042033 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.042625 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.019327 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.027474 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.028246 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.026902 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.016106 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.024983 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.021886 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.025797 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.017059 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.014333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.192736 Printed all double excitations greater than 0.010683 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0640 % Double Excitation Contribution : 6.9360 % ||T1||/||T2|| : 3.6630 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 | | -0.578716 | | 2 3 | 2 1 | 29 | | 0.327354 | | 3 2 | 1 1 | 13 | | 0.578716 | | 3 2 | 2 1 | 14 | | -0.327354 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013778 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | -0.013778 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.015183 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.015183 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | 0.015183 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.015183 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.017381 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.022467 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.034288 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.035718 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.025456 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.023899 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.028032 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011096 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.020008 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.018217 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.042348 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.018222 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.023402 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.017492 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.017807 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.014668 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.042248 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.042156 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.042776 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.019417 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.027628 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.028426 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.020217 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.013147 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.015707 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.024398 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.021596 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.025427 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.017030 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.014377 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.010945 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.012832 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | 0.014818 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.016714 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | 0.011188 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.010945 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.012832 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.014818 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.016714 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.011188 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.025456 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.045725 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.047318 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.049405 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.012230 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.024398 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | -0.017381 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.042348 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.018222 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.023402 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.017492 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.017807 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | -0.045725 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.047318 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.049405 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | 0.022467 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | 0.034288 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | -0.035718 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.020217 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.013147 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.012230 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.024398 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.023899 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.028032 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.011096 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.020008 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.018217 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | -0.014668 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | 0.025456 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | -0.042248 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.042156 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.042776 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | 0.019417 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | 0.027628 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | -0.028426 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | 0.025456 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.015707 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.024398 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.021596 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.025427 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.017030 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.014377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.192939 Printed all double excitations greater than 0.010534 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.380031 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380029 10.341102 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.729227668092079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8676 % Double Excitation Contribution : 7.1324 % ||T1||/||T2|| : 3.6084 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 | | 0.576271 | | 2 3 | 2 1 | 29 | | -0.329756 | | 3 2 | 1 1 | 13 | | 0.576271 | | 3 2 | 2 1 | 14 | | -0.329756 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013709 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013709 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.015094 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014954 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014954 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.015094 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.017306 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.022461 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.034318 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.035685 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.025487 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.025134 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.029040 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011392 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.020460 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.018583 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.042162 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.018168 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.023316 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.017425 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.017734 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.014619 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.042212 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.042033 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.042625 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.019327 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.027474 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.028246 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.020409 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.013260 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.016106 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.024983 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.021886 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.025797 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.017059 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.014333 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.010962 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.012795 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.014795 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.016656 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011160 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.010962 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.012795 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.014795 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.016656 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.011160 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.026902 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.046543 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.047568 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.049626 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.015954 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.026754 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.017306 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.042162 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.018168 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.023316 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.017425 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.017734 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.046543 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.047568 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.049626 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.022461 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.034318 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.035685 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.020409 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.013260 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.015954 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.026754 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.025134 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.029040 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011392 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.020460 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.018583 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.014619 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.025487 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.042212 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.042033 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.042625 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.019327 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.027474 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.028246 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.026902 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.016106 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.024983 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.021886 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.025797 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.017059 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.014333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.192736 Printed all double excitations greater than 0.010683 ******************************************************************************* -------------------------- 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= 0.459658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3768936782 10.2557986851 2 0.3811576436 10.3718270833 3 0.4600322481 12.5181142523 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.732362516043096 @@ 4 2 -106.728098550737755 @@ 4 3 -106.649223946183511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6468 % Double Excitation Contribution (+/-): 0.5876 % / 1.7657 % ||T1||/||T2|| : 6.4416 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 | | 0.576131 | | 2 3 | 2 1 | 29 | | -0.351615 | | 3 2 | 1 1 | 13 | | 0.576131 | | 3 2 | 2 1 | 14 | | -0.351615 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006849 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006849 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007446 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007555 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007555 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007446 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.008335 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.008902 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011236 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.017193 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.017862 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.011455 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.012970 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.015066 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.010863 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.009975 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.019483 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.021438 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.008522 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.009170 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.010593 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.011735 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.007255 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.008720 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007377 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.008889 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.006583 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.007319 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012977 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020476 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.017392 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.020853 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.017503 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.021189 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008489 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009637 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.011470 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.013700 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.011835 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.014088 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.009883 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.011023 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.006439 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.007106 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011303 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.007324 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.010812 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008998 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.013037 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007563 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008910 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.006406 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.007609 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.006413 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006339 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007397 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.008319 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006413 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.006339 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007397 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.008319 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.012876 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023061 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.023800 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.024846 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.006652 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013106 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.008335 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.008902 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.019483 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.021438 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.008522 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.009170 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.010593 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.011735 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.007255 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.008720 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007377 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.008889 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023061 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.023800 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.024846 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011236 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.017193 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.017862 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.009883 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.011023 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.006439 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.007106 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.006652 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013106 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.012970 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.015066 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.010863 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.009975 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.006583 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.007319 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.011455 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020476 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.020853 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.021189 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009637 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.013700 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.014088 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.012876 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012977 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011303 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.010812 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.013037 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008910 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.007609 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.017392 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.007324 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.017503 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008998 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008489 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.011470 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007563 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011835 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.006406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.197633 Printed all double excitations greater than 0.006136 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5287 % Double Excitation Contribution (+/-): 0.6218 % / 1.8495 % ||T1||/||T2|| : 6.2821 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 | | 0.590822 | | 2 3 | 2 1 | 29 | | -0.336850 | | 3 2 | 1 1 | 13 | | -0.590822 | | 3 2 | 2 1 | 14 | | 0.336849 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007051 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007051 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007671 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007671 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007671 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007671 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.008584 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.009170 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011587 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.017715 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.018381 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.011865 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.012983 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.014913 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.010586 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.009633 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.020048 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.022066 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.008763 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.009416 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.010865 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.012042 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.007466 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.008969 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007582 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009128 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.006747 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.007497 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.013848 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021152 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.018335 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.021510 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.018423 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.021783 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.008984 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.009897 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.012039 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.014014 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.012356 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.014407 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.009454 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.010582 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.006820 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.011062 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.007401 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.010430 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.009187 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.012657 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.007732 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.008509 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.006377 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.007155 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.006595 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006526 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007609 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.008540 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.006595 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.006526 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007609 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.008540 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.014007 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.024232 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.024728 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.025746 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.008139 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.013692 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.008584 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.009170 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.020048 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.022066 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.008763 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.009416 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.010865 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.012042 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.007466 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.008969 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007582 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009128 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.024232 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.024728 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.025746 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011587 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.017715 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.018381 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.009454 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.010582 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.006820 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.008139 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013692 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.012983 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014913 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.010586 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.009633 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.006747 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.007497 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.011865 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021152 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.021510 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.021783 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009897 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.014014 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.014407 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.014007 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013848 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011062 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.010430 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012657 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008509 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.007155 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.018335 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.007401 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.018423 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.009187 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008984 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.012039 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007732 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.012356 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.006377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.197513 Printed all double excitations greater than 0.006288 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4748 % Double Excitation Contribution (+/-): 0.7005 % / 1.8248 % ||T1||/||T2|| : 6.2129 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 | | 0.376738 | | 2 3 | 2 1 | 29 | | 0.555915 | | 3 2 | 1 1 | 13 | | 0.376731 | | 3 2 | 2 1 | 14 | | 0.555904 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | -0.006580 | | 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | 0.006580 | | 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007120 | | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | 0.007313 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | -0.007313 | | 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007120 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.006571 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.007944 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.011039 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.012397 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.008026 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.021878 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.023709 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.010200 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.016885 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.016602 | | 4 1 1 1 | 6 5 1 2 | 6 33 | (-) 5446 | -0.007169 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.014481 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.015714 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.006971 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.007771 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.006901 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.023442 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.014886 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.013747 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.015076 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.014830 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.014035 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.006911 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.007232 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.008659 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.008387 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.009980 | | 3 1 2 1 | 2 28 1 1 | 14 28 | (+) 5244 | 0.007218 | | 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | -0.007767 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.017074 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.018956 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.007911 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.008800 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.010192 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.011303 | | 3 1 2 1 | 13 28 1 1 | 25 28 | (-) 5255 | -0.007248 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.006703 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.008192 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.006517 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.007308 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.012225 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.018114 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.017140 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.018821 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.013318 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.020277 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.007688 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.008513 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.011332 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.013665 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.010757 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.012903 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.008874 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.016088 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.016746 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.016448 | | 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | 0.007073 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.007899 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.012838 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021049 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.006571 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.014482 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.015714 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.006971 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.007771 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.006901 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.016088 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.016746 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.016448 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.007944 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.011039 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.012397 | | 4 2 1 2 | 2 3 1 1 | 2 59 | (+) 6534 | 0.007218 | | 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | -0.007767 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.017075 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.018957 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.007911 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.008800 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.010192 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.011303 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.012839 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021050 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.021879 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.023709 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.010200 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.016886 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.016602 | | 4 2 1 2 | 3 8 2 1 | 9 64 | (-) 6751 | -0.007170 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.008026 | | 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | 0.007073 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.007899 | | 3 2 2 2 | 1 3 1 1 | 13 59 | (-) 6545 | -0.007248 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.006703 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.008192 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.006517 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.007308 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.014886 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.015076 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.014035 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.006911 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.008659 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.009980 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.008874 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.023442 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.012225 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.018114 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.018821 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.020277 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.008514 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.013665 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.012903 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.013747 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.017141 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.014830 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.013318 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.007688 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.007232 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.011332 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.008388 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.010757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.197459 Printed all double excitations greater than 0.006356 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= 0.460032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376897 10.255880 2 0.381161 10.371910 3 0.460035 12.518200 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.649220810817738 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6468 % Double Excitation Contribution (+/-): 0.5876 % / 1.7657 % ||T1||/||T2|| : 6.4417 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 | | 0.576128 | | 2 3 | 2 1 | 29 | | -0.351618 | | 3 2 | 1 1 | 13 | | 0.576128 | | 3 2 | 2 1 | 14 | | -0.351619 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006849 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006849 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007446 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007555 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007555 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007446 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.008335 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.008902 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011236 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.017193 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.017862 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.011455 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.012970 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.015066 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.010863 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.009975 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.019483 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.021438 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.008522 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.009170 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.010593 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.011735 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.007255 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.008720 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007377 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.008889 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.006583 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.007319 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012977 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020476 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.017392 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.020853 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.017503 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.021189 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008489 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009637 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.011470 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.013700 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.011835 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.014088 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.009883 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.011023 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.006439 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.007106 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011303 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.007324 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.010812 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008998 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.013037 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007563 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008910 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.006406 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.007609 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.006413 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006339 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007397 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.008319 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006413 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.006339 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007397 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.008319 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.012876 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023061 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.023799 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.024846 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.006652 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013106 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.008335 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.008902 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.019483 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.021438 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.008522 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.009170 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.010593 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.011735 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.007255 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.008720 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007377 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.008889 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023061 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.023799 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.024846 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011236 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.017193 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.017862 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.009883 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.011023 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.006439 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.007106 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.006652 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013106 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.012970 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.015066 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.010863 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.009975 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.006583 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.007319 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.011455 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020476 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.020853 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.021189 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009637 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.013700 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.014088 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.012876 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012977 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011303 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.010812 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.013037 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008910 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.007609 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.017392 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.007324 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.017503 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008998 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008489 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.011470 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007563 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011835 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.006406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.197633 Printed all double excitations greater than 0.006136 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5287 % Double Excitation Contribution (+/-): 0.6218 % / 1.8495 % ||T1||/||T2|| : 6.2821 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 | | 0.590822 | | 2 3 | 2 1 | 29 | | -0.336850 | | 3 2 | 1 1 | 13 | | -0.590822 | | 3 2 | 2 1 | 14 | | 0.336849 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007051 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007051 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007671 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007671 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007671 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007671 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.008584 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.009170 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011587 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.017715 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.018381 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.011865 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.012983 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.014913 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.010586 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.009633 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.020048 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.022066 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.008763 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.009416 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.010865 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.012042 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.007466 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.008969 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007582 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009128 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.006747 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.007497 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.013848 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021152 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.018335 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.021510 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.018423 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.021783 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.008984 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.009897 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.012039 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.014014 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.012356 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.014407 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.009454 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.010582 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.006820 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.011062 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.007401 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.010430 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.009187 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.012657 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.007732 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.008509 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.006377 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.007155 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.006595 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006526 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007609 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.008540 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.006595 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.006526 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007609 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.008540 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.014007 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.024232 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.024728 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.025746 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.008139 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.013692 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.008584 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.009170 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.020048 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.022066 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.008763 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.009416 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.010865 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.012042 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.007466 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.008969 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007582 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009128 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.024232 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.024728 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.025746 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011587 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.017715 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.018381 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.009454 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.010582 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.006820 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.008139 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013692 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.012983 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014913 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.010586 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.009633 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.006747 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.007497 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.011865 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021152 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.021510 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.021783 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009897 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.014014 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.014407 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.014007 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013848 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011062 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.010430 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012657 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008509 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.007155 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.018335 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.007401 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.018423 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.009187 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008984 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.012039 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007732 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.012356 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.006377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.197513 Printed all double excitations greater than 0.006288 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4748 % Double Excitation Contribution (+/-): 0.7005 % / 1.8248 % ||T1||/||T2|| : 6.2129 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 | | 0.376742 | | 2 3 | 2 1 | 29 | | 0.555913 | | 3 2 | 1 1 | 13 | | 0.376735 | | 3 2 | 2 1 | 14 | | 0.555902 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | -0.006580 | | 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | 0.006580 | | 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007120 | | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | 0.007313 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | -0.007313 | | 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007120 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.006571 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.007944 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.011039 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.012397 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.008026 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.021878 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.023709 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.010200 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.016885 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.016602 | | 4 1 1 1 | 6 5 1 2 | 6 33 | (-) 5446 | -0.007169 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.014481 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.015714 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.006971 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.007771 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.006901 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.023442 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.014886 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.013747 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.015076 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.014830 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.014035 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.006911 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.007232 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.008659 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.008388 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.009980 | | 3 1 2 1 | 2 28 1 1 | 14 28 | (+) 5244 | 0.007218 | | 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | -0.007767 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.017074 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.018956 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.007911 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.008800 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.010192 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.011303 | | 3 1 2 1 | 13 28 1 1 | 25 28 | (-) 5255 | -0.007248 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.006703 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.008192 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.006517 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.007308 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.012225 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.018113 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.017140 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.018820 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.013318 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.020276 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.007688 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.008513 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.011332 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.013665 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.010757 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.012903 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.008874 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.016088 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.016746 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.016448 | | 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | 0.007073 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.007898 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.012838 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021049 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.006571 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.014482 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.015714 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.006972 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.007771 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.006901 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.016088 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.016746 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.016448 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.007944 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.011039 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.012397 | | 4 2 1 2 | 2 3 1 1 | 2 59 | (+) 6534 | 0.007218 | | 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | -0.007767 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.017075 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.018956 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.007911 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.008800 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.010192 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.011303 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.012839 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021049 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.021879 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.023709 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.010200 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.016886 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.016602 | | 4 2 1 2 | 3 8 2 1 | 9 64 | (-) 6751 | -0.007170 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.008026 | | 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | 0.007073 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.007899 | | 3 2 2 2 | 1 3 1 1 | 13 59 | (-) 6545 | -0.007248 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.006703 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.008192 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.006517 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.007308 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.014886 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.015076 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.014035 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.006911 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.008659 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.009980 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.008875 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.023443 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.012225 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.018114 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.018821 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.020277 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.008513 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.013665 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.012903 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.013747 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.017141 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.014830 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.013318 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.007688 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.007232 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.011332 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.008388 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.010757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.197459 Printed all double excitations greater than 0.006356 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= 0.381161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376833 10.254134 2 0.381121 10.370828 Converged root to diff. 0.000040 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.728135270143497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7000 % Double Excitation Contribution (+/-): 0.5721 % / 1.7279 % ||T1||/||T2|| : 6.5175 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 | | 0.576366 | | 2 3 | 2 1 | 29 | | -0.351627 | | 3 2 | 1 1 | 13 | | 0.576366 | | 3 2 | 2 1 | 14 | | -0.351627 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006844 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006844 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007437 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007548 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007548 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007437 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.008036 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.008628 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011192 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.017128 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.017844 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.011128 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.012819 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.014928 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.010824 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.009963 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.019042 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.021017 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.008415 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.009070 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.010507 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.011653 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.007220 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.008683 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007347 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.008856 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.006580 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.007318 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012657 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020028 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.017050 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.020506 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.017212 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.020892 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008432 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009586 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.011401 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.013633 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.011817 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.014071 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.009687 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.010836 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.006395 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.007063 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011094 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.007195 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.010658 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008876 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012895 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007519 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008868 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.006394 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.007600 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.006376 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006312 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007373 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.008315 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006376 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.006312 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007373 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.008315 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.012585 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.022655 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.023481 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.024572 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.006499 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.012906 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.008036 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.008628 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.019042 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.021017 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.008415 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.009070 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.010507 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.011653 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.007220 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.008683 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007347 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.008856 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.022655 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.023481 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.024572 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011192 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.017128 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.017844 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.009687 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.010836 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.006395 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.007063 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.006499 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.012906 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.012819 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014928 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.010824 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.009963 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.006580 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.007318 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.011128 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020028 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.020506 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.020892 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009586 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.013633 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.014071 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.012585 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012657 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011094 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.010658 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012895 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008868 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.007600 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.017050 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.007195 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.017212 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008876 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008432 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.011401 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007519 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011817 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.006394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.197687 Printed all double excitations greater than 0.006066 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5843 % Double Excitation Contribution (+/-): 0.6053 % / 1.8104 % ||T1||/||T2|| : 6.3558 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 | | 0.591097 | | 2 3 | 2 1 | 29 | | -0.336804 | | 3 2 | 1 1 | 13 | | -0.591098 | | 3 2 | 2 1 | 14 | | 0.336804 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007045 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007045 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007663 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007663 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007663 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007663 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.008279 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.008886 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011540 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.017648 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.018360 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.011533 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.012836 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.014778 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.010544 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.009618 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.019595 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.021629 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.008651 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.009314 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.010776 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.011956 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.007428 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.008931 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007551 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009095 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.006743 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.007496 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.013510 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.020695 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.017982 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.021155 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.018118 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.021476 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.008924 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.009844 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.011963 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.013942 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.012334 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.014388 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.009261 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.010395 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.006776 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.010869 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.007269 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.010283 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.009065 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.012523 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.007685 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.008466 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.006363 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.007146 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.006556 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006496 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007582 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.008534 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.006556 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.006496 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007582 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.008534 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.013748 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.023828 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.024398 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.025462 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.008037 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.013516 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.008279 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.008886 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.019595 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.021629 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.008651 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.009314 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.010776 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.011956 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.007428 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.008931 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007551 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009095 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023828 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.024398 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.025462 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011540 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.017648 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.018360 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.009261 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.010395 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.006776 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.008037 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013516 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.012836 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014778 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.010544 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.009618 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.006743 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.007496 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.011533 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020695 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.021155 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.021476 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009844 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.013942 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.014388 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.013748 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013510 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.010869 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.010283 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012523 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008466 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.007146 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.017982 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.007269 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.018118 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.009065 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008924 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.011963 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007685 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.012334 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.006363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.197570 Printed all double excitations greater than 0.006217 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.376833 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376841 10.254373 Converged root to diff. -0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.732414892558694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7030 % Double Excitation Contribution (+/-): 0.5713 % / 1.7258 % ||T1||/||T2|| : 6.5218 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 | | 0.576363 | | 2 3 | 2 1 | 29 | | -0.351644 | | 3 2 | 1 1 | 13 | | 0.576363 | | 3 2 | 2 1 | 14 | | -0.351644 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006843 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006843 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007437 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007547 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007547 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007437 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.008026 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.008616 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011188 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.017125 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.017839 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.011114 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.012813 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.014921 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.010822 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.009961 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.019022 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.020994 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.008406 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.009060 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.010501 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.011647 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.007218 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.008681 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007344 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.008853 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.006577 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.007314 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012642 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020006 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.017032 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.020486 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.017199 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.020878 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008428 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009582 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.011398 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.013630 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.011813 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.014067 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.009679 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.010829 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.006391 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.007059 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011084 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.007188 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.010651 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008867 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012886 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007516 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008866 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.006391 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.007597 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.006372 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006307 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007368 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.008311 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006372 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.006307 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007368 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.008311 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.012568 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.022633 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.023462 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.024557 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.006491 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.012897 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.008026 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.008616 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.019022 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.020994 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.008406 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.009060 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.010501 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.011647 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.007218 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.008681 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007344 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.008853 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.022633 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.023462 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.024557 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011188 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.017125 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.017839 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.009679 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.010829 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.006391 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.007059 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.006491 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.012897 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.012813 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014921 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.010822 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.009961 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.006577 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.007314 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.011114 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020006 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.020486 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.020878 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009582 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.013630 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.014067 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.012568 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012642 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011084 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.010651 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012886 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008866 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.007597 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.017032 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.007188 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.017199 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008867 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008428 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.011398 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007516 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011813 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.006391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.197690 Printed all double excitations greater than 0.006062 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.8322421755 Total MP2 energy: -107.1026929117 Total CC2 energy: -107.1058601707 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2402745 | 6.53820 | 52734.167 | 92.86 | | ^1A1 | 2 | 0.3213647 | 8.74478 | 70531.392 | 92.82 | | ^1A1 | 3 | 0.3537153 | 9.62508 | 77631.526 | 93.50 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2394276 | 6.51516 | 52548.284 | 97.22 | | ^3A1 | 2 | 0.3186384 | 8.67059 | 69933.054 | 97.19 | | ^3A1 | 3 | 0.3470623 | 9.44405 | 76171.371 | 97.80 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2837486 | 7.72119 | 62275.608 | 93.20 | | ^1B1 | 2 | 0.3119162 | 8.48767 | 68457.692 | 92.81 | | ^1B1 | 3 | 0.3646080 | 9.92149 | 80022.200 | 93.29 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2823247 | 7.68245 | 61963.116 | 97.63 | | ^3B1 | 2 | 0.3107895 | 8.45701 | 68210.412 | 97.21 | | ^3B1 | 3 | 0.3625488 | 9.86546 | 79570.268 | 97.53 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2837486 | 7.72119 | 62275.608 | 93.20 | | ^1B2 | 2 | 0.3119162 | 8.48767 | 68457.692 | 92.81 | | ^1B2 | 3 | 0.3646080 | 9.92149 | 80022.200 | 93.29 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2823247 | 7.68245 | 61963.116 | 97.63 | | ^3B2 | 2 | 0.3107895 | 8.45701 | 68210.412 | 97.21 | | ^3B2 | 3 | 0.3625488 | 9.86546 | 79570.268 | 97.53 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3537153 | 9.62508 | 77631.530 | 93.23 | | ^1A2 | 2 | 0.3549657 | 9.65911 | 77905.969 | 93.42 | | ^1A2 | 3 | 0.4333180 | 11.79118 | 95102.302 | 93.17 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3516152 | 9.56794 | 77170.608 | 97.66 | | ^3A2 | 2 | 0.3546618 | 9.65084 | 77839.261 | 97.54 | | ^3A2 | 3 | 0.4312291 | 11.73434 | 94643.850 | 97.52 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.8655856223 2 ^1A1 -106.7844954987 3 ^1A1 -106.7521449110 1 ^3A1 -106.8664325702 2 ^3A1 -106.7872217303 3 ^3A1 -106.7587978667 1 ^1B1 -106.8221116181 2 ^1B1 -106.7939439728 3 ^1B1 -106.7412521942 1 ^3B1 -106.8235354383 2 ^3B1 -106.7950706624 3 ^3B1 -106.7433113505 1 ^1B2 -106.8221116181 2 ^1B2 -106.7939439728 3 ^1B2 -106.7412521942 1 ^3B2 -106.8235354383 2 ^3B2 -106.7950706624 3 ^3B2 -106.7433113505 1 ^1A2 -106.7521448905 2 ^1A2 -106.7508944540 3 ^1A2 -106.6725421956 1 ^3A2 -106.7542450039 2 ^3A2 -106.7511983969 3 ^3A2 -106.6746310554 Total SCF energy: -106.8322421755 Total RSTAR energy: -107.1058601707 Total CCSD energy: -107.1015267732 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2765925 | 7.52646 | 60705.028 | 95.52 | | ^1A1 | 2 | 0.3597144 | 9.78833 | 78948.188 | 95.61 | | ^1A1 | 3 | 0.3797381 | 10.33320 | 83342.873 | 95.63 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2740233 | 7.45655 | 60141.154 | 98.41 | | ^3A1 | 2 | 0.3547173 | 9.65235 | 77851.457 | 98.47 | | ^3A1 | 3 | 0.3692174 | 10.04692 | 81033.856 | 98.71 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3104476 | 8.44771 | 68135.364 | 95.42 | | ^1B1 | 2 | 0.3479727 | 9.46882 | 76371.184 | 95.60 | | ^1B1 | 3 | 0.3928331 | 10.68953 | 86216.894 | 95.62 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3065751 | 8.34233 | 67285.451 | 98.54 | | ^3B1 | 2 | 0.3457411 | 9.40809 | 75881.402 | 98.48 | | ^3B1 | 3 | 0.3898930 | 10.60953 | 85571.621 | 98.55 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3104476 | 8.44771 | 68135.364 | 95.42 | | ^1B2 | 2 | 0.3479727 | 9.46882 | 76371.184 | 95.60 | | ^1B2 | 3 | 0.3928331 | 10.68953 | 86216.894 | 95.62 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3065751 | 8.34233 | 67285.451 | 98.54 | | ^3B2 | 2 | 0.3457411 | 9.40809 | 75881.402 | 98.48 | | ^3B2 | 3 | 0.3898930 | 10.60953 | 85571.621 | 98.55 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3797372 | 10.33318 | 83342.692 | 95.48 | | ^1A2 | 2 | 0.3811715 | 10.37220 | 83657.473 | 95.69 | | ^1A2 | 3 | 0.4622077 | 12.57731 | 101442.868 | 95.55 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3758986 | 10.22872 | 82500.213 | 98.63 | | ^3A2 | 2 | 0.3806343 | 10.35759 | 83539.582 | 98.55 | | ^3A2 | 3 | 0.4596577 | 12.50792 | 100883.199 | 98.56 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.8249343110 2 ^1A1 -106.7418123597 3 ^1A1 -106.7217887009 1 ^3A1 -106.8275035104 2 ^3A1 -106.7468094314 3 ^3A1 -106.7323093566 1 ^1B1 -106.7910792109 2 ^1B1 -106.7535540498 3 ^1B1 -106.7086936948 1 ^3B1 -106.7949517002 2 ^3B1 -106.7557856649 3 ^3B1 -106.7116337769 1 ^1B2 -106.7910792109 2 ^1B2 -106.7535540498 3 ^1B2 -106.7086936948 1 ^3B2 -106.7949517002 2 ^3B2 -106.7557856649 3 ^3B2 -106.7116337769 1 ^1A2 -106.7217895253 2 ^1A2 -106.7203552784 3 ^1A2 -106.6393190527 1 ^3A2 -106.7256281415 2 ^3A2 -106.7208924273 3 ^3A2 -106.6418690949 Total SCF energy: -106.8322421755 Total RSTAR energy: -107.1015267732 Total CC3 energy: -107.1092561943 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2741031 | 7.45872 | 60158.675 | 92.15 | | ^1A1 | 2 | 0.3580333 | 9.74258 | 78579.229 | 92.30 | | ^1A1 | 3 | 0.3800331 | 10.34123 | 83407.632 | 93.16 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2721909 | 7.40669 | 59738.986 | 96.99 | | ^3A1 | 2 | 0.3539749 | 9.63215 | 77688.500 | 97.11 | | ^3A1 | 3 | 0.3708982 | 10.09265 | 81402.744 | 97.86 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3098198 | 8.43062 | 67997.580 | 92.59 | | ^1B1 | 2 | 0.3465490 | 9.43008 | 76058.703 | 92.39 | | ^1B1 | 3 | 0.3931055 | 10.69694 | 86276.675 | 92.88 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3069774 | 8.35328 | 67373.757 | 97.50 | | ^3B1 | 2 | 0.3447301 | 9.38058 | 75659.500 | 97.20 | | ^3B1 | 3 | 0.3905165 | 10.62649 | 85708.462 | 97.49 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3098198 | 8.43062 | 67997.580 | 92.59 | | ^1B2 | 2 | 0.3465490 | 9.43008 | 76058.703 | 92.39 | | ^1B2 | 3 | 0.3931055 | 10.69694 | 86276.675 | 92.88 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3069774 | 8.35328 | 67373.757 | 97.50 | | ^3B2 | 2 | 0.3447301 | 9.38058 | 75659.500 | 97.20 | | ^3B2 | 3 | 0.3905165 | 10.62649 | 85708.462 | 97.49 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3800285 | 10.34110 | 83406.620 | 92.87 | | ^1A2 | 2 | 0.3815171 | 10.38161 | 83733.327 | 93.06 | | ^1A2 | 3 | 0.4622308 | 12.57794 | 101447.923 | 92.77 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3768413 | 10.25437 | 82707.105 | 97.70 | | ^3A2 | 2 | 0.3811209 | 10.37083 | 83646.374 | 97.58 | | ^3A2 | 3 | 0.4600354 | 12.51820 | 100966.095 | 97.47 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.8351530991 2 ^1A1 -106.7512228783 3 ^1A1 -106.7292230589 1 ^3A1 -106.8370653434 2 ^3A1 -106.7552813384 3 ^3A1 -106.7383580008 1 ^1B1 -106.7994364185 2 ^1B1 -106.7627072403 3 ^1B1 -106.7161507367 1 ^3B1 -106.8022787686 2 ^3B1 -106.7645261420 3 ^3B1 -106.7187397050 1 ^1B2 -106.7994364185 2 ^1B2 -106.7627072403 3 ^1B2 -106.7161507367 1 ^3B2 -106.8022787686 2 ^3B2 -106.7645261420 3 ^3B2 -106.7187397050 1 ^1A2 -106.7292276681 2 ^1A2 -106.7277390833 3 ^1A2 -106.6470254408 1 ^3A2 -106.7324148926 2 ^3A2 -106.7281352701 3 ^3A2 -106.6492208108 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 5656.394 690.629 Date and time (Linux) : Wed Oct 9 17:24:11 2019 Host name : nazare065.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 34 minutes 18 seconds Total wall time used in DALTON: 11 minutes 32 seconds Date and time (Linux) : Wed Oct 9 17:24:11 2019 Host name : nazare065.cluster