************************************************************************ *************** 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 17:12:55 2019 Host name : nazare062.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 2.400 ******************************************************************* *********** 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 0.64727254 Isotope 1 3 : 0.00000000 0.00000000 -1.75272746 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 -1.7527274578 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6472725422 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 : 1.270025 0.000000 Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.270025 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 8.264523 0.000000 1.000000 0.000000 IC 8.264523 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 61150.42 MHz ( 2.039758 cm-1) @ Nuclear repulsion energy : 11.250000000000 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 0.56727051 1.44185772 4.80951964 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 1.00 seconds Total CPU time used in HERMIT: 1.04 seconds Total wall time used in HERMIT: 0.16 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 -26.383250 -2.556556 -1.569829 -0.693797 -0.180469 -0.105298 Huckel EWMO eigenvalues for symmetry : 2 -0.739041 -0.120959 Huckel EWMO eigenvalues for symmetry : 3 -0.739041 -0.120959 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:12:55 2019 Host name : nazare062.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.34 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -106.816282431 1.78D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.971435 @ MULPOP Li 0.82; F -0.82; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.914918056 7.97D-01 -9.86D-02 4 1 1 0 Virial theorem: -V/T = 2.008006 @ MULPOP Li 0.36; F -0.36; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.936062243 1.13D-01 -2.11D-02 4 1 1 0 Virial theorem: -V/T = 1.994902 @ MULPOP Li 0.40; F -0.40; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -106.937530900 2.44D-02 -1.47D-03 4 1 1 0 Virial theorem: -V/T = 1.995842 @ MULPOP Li 0.38; F -0.38; ----------------------------------------------------------------------------- @ 5 -106.937662991 5.89D-03 -1.32D-04 4 1 1 0 Virial theorem: -V/T = 1.995823 @ MULPOP Li 0.38; F -0.38; ----------------------------------------------------------------------------- @ 6 -106.937671906 1.23D-03 -8.91D-06 4 1 1 0 Virial theorem: -V/T = 1.995843 @ MULPOP Li 0.38; F -0.38; ----------------------------------------------------------------------------- @ 7 -106.937672241 1.87D-04 -3.36D-07 4 1 1 0 Virial theorem: -V/T = 1.995846 @ MULPOP Li 0.38; F -0.38; ----------------------------------------------------------------------------- @ 8 -106.937672246 2.18D-05 -4.69D-09 4 1 1 0 Virial theorem: -V/T = 1.995846 @ MULPOP Li 0.38; F -0.38; ----------------------------------------------------------------------------- @ 9 -106.937672246 4.18D-06 -6.47D-11 4 1 1 0 Virial theorem: -V/T = 1.995846 @ MULPOP Li 0.38; F -0.38; ----------------------------------------------------------------------------- @ 10 -106.937672246 4.56D-07 -1.36D-12 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.937672245927 4.56D-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 -26.12629255 -2.40088691 -1.41017178 -0.53016029 0.00480340 0.06128148 0.11187142 0.19119501 0.23535680 0.30776590 0.38750290 0.56931575 0.74029049 0.75390159 0.77241957 0.98164892 1.15668574 1.30790007 1.56720931 2.17439567 2.55948353 3.32249059 3.95902708 4.62540678 2 B1 -0.51268600 0.04074636 0.14430115 0.27774085 0.40616783 0.73171867 0.76944957 0.94501660 0.98427058 1.31602747 2.79510682 4.38161069 7.51685521 7.52355867 9.19057034 9.46978118 3 B2 -0.51268600 0.04074636 0.14430115 0.27774085 0.40616783 0.73171867 0.76944957 0.94501660 0.98427058 1.31602747 2.79510682 4.38161069 7.51685521 7.52355867 9.19057034 9.46978118 4 A2 0.23535680 0.74029049 0.77241957 2.55948353 7.51527720 9.11369790 E(LUMO) : 0.00480340 au (symmetry 1) - E(HOMO) : -0.51268600 au (symmetry 3) ------------------------------------------ gap : 0.51748940 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.588 0.077 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.937672245927 @ Nuclear repulsion: 11.250000000000 @ Electronic energy: -118.187672245927 @ Final gradient norm: 0.000000456408 Date and time (Linux) : Wed Oct 9 17:12:55 2019 Host name : nazare062.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 0.9818 -0.1069 0.0429 -0.0298 -0.0049 -0.0510 2 Li :s 0.0009 -0.0081 0.3273 -0.6739 0.2409 0.2024 -0.8531 3 Li :s 0.0027 -0.0258 -0.0321 0.1052 -0.4784 -0.1920 -1.0303 4 Li :s -0.0003 0.0016 -0.1577 0.3339 1.1674 0.6662 2.8039 5 Li :pz 0.0048 -0.1354 0.4487 -1.1726 -0.1932 0.3680 0.7615 6 Li :pz -0.0026 0.0728 -0.2317 0.6632 0.0157 -1.0070 0.3807 7 Li :pz -0.0018 0.0516 -0.1722 0.4478 -0.3879 1.1516 -0.7360 8 Li :dxx -0.0003 0.0040 -0.0189 0.0369 0.0224 -0.0125 0.0418 9 Li :dyy -0.0003 0.0040 -0.0189 0.0369 0.0224 -0.0125 0.0418 10 Li :dzz 0.0002 -0.0055 0.0189 -0.0563 0.0278 0.0444 0.1070 11 Li :dxx -0.0004 0.0033 -0.0172 0.0270 -0.0772 -0.0147 -0.2824 12 Li :dyy -0.0004 0.0033 -0.0172 0.0270 -0.0772 -0.0147 -0.2824 13 Li :dzz -0.0002 0.0050 -0.0186 0.0677 -0.0471 -0.1504 -0.4606 14 Li :fxxz 0.0001 0.0023 -0.0069 0.0162 -0.0028 0.0286 -0.0181 15 Li :fyyz 0.0001 0.0023 -0.0069 0.0162 -0.0028 0.0286 -0.0181 16 Li :fzzz 0.0002 0.0004 0.0019 -0.0019 -0.0009 0.0295 -0.0175 17 F :s 0.9946 -0.0018 -0.0086 -0.0020 -0.0001 0.0049 0.0061 18 F :s -0.0181 0.0754 0.9389 0.0491 -0.0268 -0.0382 0.0128 19 F :s 0.0070 -0.0048 0.0132 -0.0287 0.0035 -0.0065 0.0014 20 F :s -0.0026 0.0335 -0.1171 0.3589 -0.0504 -0.0920 -0.1474 21 F :pz -0.0005 -0.0429 -0.0326 0.9407 0.0033 -0.0195 -0.0155 22 F :pz -0.0000 -0.0014 -0.0271 0.0220 -0.0034 -0.0269 -0.0114 23 F :pz 0.0009 -0.0023 0.0259 -0.0364 0.0093 0.0611 0.1044 27 F :dxx 0.0029 -0.0040 0.0106 -0.0197 0.0036 -0.0025 0.0034 28 F :dyy 0.0029 -0.0040 0.0106 -0.0197 0.0036 -0.0025 0.0034 29 F :dzz 0.0029 0.0007 0.0168 -0.0318 0.0018 -0.0039 0.0006 Orbital 8 9 10 11 12 13 14 1 Li :s 0.0859 0.0000 0.0562 0.1206 0.1732 0.0000 0.0164 2 Li :s 0.7946 0.0000 0.0285 -0.3879 0.3680 0.0000 0.1108 3 Li :s 0.4715 -0.0000 0.1485 -0.0191 -0.7076 -0.0000 -0.3872 4 Li :s -1.5212 -0.0000 0.3663 -1.7231 -1.0862 -0.0000 -0.2640 5 Li :pz -0.9214 -0.0000 1.6815 0.7819 -2.4396 -0.0000 0.3061 6 Li :pz 1.9643 0.0000 -2.6184 -1.2014 2.7165 0.0000 0.4699 7 Li :pz -0.3941 0.0000 -0.0189 -0.0274 0.4955 0.0000 -0.3019 8 Li :dxx -0.0862 0.1253 -0.1510 -0.1054 -0.3667 -0.5885 0.1486 9 Li :dyy -0.0862 -0.1253 -0.1510 -0.1054 -0.3667 0.5885 0.1486 10 Li :dzz -0.0408 -0.0000 0.1644 -0.4142 0.0451 -0.0000 -0.2322 11 Li :dxx 0.4048 -0.5841 0.1536 0.6324 0.5669 0.3777 -0.0280 12 Li :dyy 0.4048 0.5841 0.1536 0.6324 0.5669 -0.3777 -0.0280 13 Li :dzz -0.2144 -0.0000 -0.8289 0.8981 0.0816 0.0000 0.4170 14 Li :fxxz -0.0836 0.0220 0.0591 0.1148 -0.2189 0.2970 -0.4915 15 Li :fyyz -0.0836 -0.0220 0.0591 0.1148 -0.2189 -0.2970 -0.4915 16 Li :fzzz -0.0932 -0.0000 0.0941 0.0891 -0.2807 -0.0000 0.1907 17 F :s -0.0071 -0.0000 0.0304 -0.0161 -0.0146 -0.0000 0.0041 18 F :s -0.1184 -0.0000 0.2699 -0.1206 0.1476 -0.0000 0.0717 19 F :s -0.0483 -0.0000 -0.1070 -0.0024 -0.1034 -0.0000 -0.0813 20 F :s 0.3644 0.0000 0.4004 0.3581 1.3041 0.0000 -0.0296 21 F :pz 0.0309 0.0000 0.1953 -0.0176 -0.2336 0.0000 -0.1483 22 F :pz 0.0803 -0.0000 -0.1410 0.0391 0.1555 -0.0000 0.0755 23 F :pz -0.0132 -0.0000 0.3877 -0.3048 -0.1319 -0.0000 -0.3389 24 F :dxx -0.0040 -0.0001 -0.0131 0.0018 -0.0087 0.0015 -0.0081 25 F :dyy -0.0040 0.0001 -0.0131 0.0018 -0.0087 -0.0015 -0.0081 26 F :dzz -0.0033 0.0000 -0.0115 0.0002 -0.0049 0.0000 -0.0064 27 F :dxx -0.0324 -0.0059 -0.0744 -0.0080 -0.0833 -0.0073 -0.0707 28 F :dyy -0.0324 0.0059 -0.0744 -0.0080 -0.0833 0.0073 -0.0707 29 F :dzz -0.0475 -0.0000 -0.0824 0.0031 -0.0919 -0.0000 -0.0476 32 F :fzzz -0.0051 -0.0000 0.0098 -0.0023 -0.0112 0.0000 -0.0041 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.4161 -0.2160 -0.0008 0.4135 -3.6112 -0.0171 -0.0000 2 Li :px 0.1610 0.5443 1.8014 -1.1963 3.7880 -0.0060 0.0000 3 Li :px 0.1674 -1.1514 -1.0439 0.2238 0.7373 0.0117 0.0000 4 Li :dxz -0.0306 -0.0173 0.0357 0.2614 0.2357 0.7582 0.0000 5 Li :dxz -0.0235 0.1151 -0.3911 -1.1502 -0.3511 -0.6353 -0.0000 6 Li :fxxx 0.0059 -0.0194 -0.0631 0.0383 -0.2058 0.1217 -0.2041 7 Li :fxyy 0.0059 -0.0194 -0.0631 0.0383 -0.2058 0.1217 0.6124 8 Li :fxzz -0.0033 -0.0173 -0.0669 0.0815 -0.1818 -0.5901 -0.0000 9 F :px -0.8972 0.0643 -0.1238 0.2602 0.2270 -0.0341 0.0000 10 F :px -0.0160 0.0093 -0.0194 -0.1617 -0.0873 0.0275 -0.0000 11 F :px -0.0344 0.0045 -0.0040 0.1651 0.1549 0.3313 0.0000 13 F :dxz 0.0179 -0.0013 0.0039 0.0069 0.0260 -0.0287 -0.0000 14 F :fxxx 0.0010 -0.0007 0.0014 0.0121 0.0066 -0.0027 -0.0001 15 F :fxyy 0.0010 -0.0007 0.0014 0.0121 0.0066 -0.0027 0.0002 16 F :fxzz -0.0009 -0.0007 0.0009 0.0127 0.0054 -0.0029 0.0000 Orbital 8 9 10 11 1 Li :px 2.3884 -6.0512 -2.8639 -4.0569 2 Li :px 0.0172 2.3935 1.5944 2.1210 3 Li :px -1.2737 2.5471 1.0817 1.5578 4 Li :dxz -1.3556 -1.3704 -1.1055 -1.1117 5 Li :dxz 0.2983 0.2716 -0.4047 0.1516 6 Li :fxxx -0.2446 0.3709 0.0050 0.0998 7 Li :fxyy -0.2446 0.3709 0.0050 0.0998 8 Li :fxzz -0.9357 -0.4018 -0.6940 -0.3326 9 F :px 0.2200 0.3000 -0.1570 -0.2955 10 F :px 0.0250 0.0519 -1.6323 0.1124 11 F :px 1.0986 1.1494 3.3002 1.5734 12 F :dxz 0.0085 0.0189 0.0109 0.0029 13 F :dxz -0.0589 -0.0182 0.0547 -1.1380 14 F :fxxx -0.0035 -0.0050 0.1079 -0.0166 15 F :fxyy -0.0035 -0.0050 0.1079 -0.0166 16 F :fxzz -0.0021 -0.0047 0.1078 -0.0113 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.4161 -0.2160 -0.0008 0.4135 -3.6112 -0.0171 -0.0000 2 Li :py 0.1610 0.5443 1.8014 -1.1963 3.7880 -0.0060 0.0000 3 Li :py 0.1674 -1.1514 -1.0439 0.2238 0.7373 0.0117 0.0000 4 Li :dyz -0.0306 -0.0173 0.0357 0.2614 0.2357 0.7582 -0.0000 5 Li :dyz -0.0235 0.1151 -0.3911 -1.1502 -0.3511 -0.6353 0.0000 6 Li :fxxy 0.0059 -0.0194 -0.0631 0.0383 -0.2058 0.1217 0.6124 7 Li :fyyy 0.0059 -0.0194 -0.0631 0.0383 -0.2058 0.1217 -0.2041 8 Li :fyzz -0.0033 -0.0173 -0.0669 0.0815 -0.1818 -0.5901 -0.0000 9 F :py -0.8972 0.0643 -0.1238 0.2602 0.2270 -0.0341 0.0000 10 F :py -0.0160 0.0093 -0.0194 -0.1617 -0.0873 0.0275 -0.0000 11 F :py -0.0344 0.0045 -0.0040 0.1651 0.1549 0.3313 0.0000 13 F :dyz 0.0179 -0.0013 0.0039 0.0069 0.0260 -0.0287 0.0000 14 F :fxxy 0.0010 -0.0007 0.0014 0.0121 0.0066 -0.0027 0.0002 15 F :fyyy 0.0010 -0.0007 0.0014 0.0121 0.0066 -0.0027 -0.0001 16 F :fyzz -0.0009 -0.0007 0.0009 0.0127 0.0054 -0.0029 0.0000 Orbital 8 9 10 11 1 Li :py 2.3884 -6.0512 -2.8639 -4.0569 2 Li :py 0.0172 2.3935 1.5944 2.1210 3 Li :py -1.2737 2.5471 1.0817 1.5578 4 Li :dyz -1.3556 -1.3704 -1.1055 -1.1117 5 Li :dyz 0.2983 0.2716 -0.4047 0.1516 6 Li :fxxy -0.2446 0.3709 0.0050 0.0998 7 Li :fyyy -0.2446 0.3709 0.0050 0.0998 8 Li :fyzz -0.9357 -0.4018 -0.6940 -0.3326 9 F :py 0.2200 0.3000 -0.1570 -0.2955 10 F :py 0.0250 0.0519 -1.6323 0.1124 11 F :py 1.0986 1.1494 3.3002 1.5734 12 F :dyz 0.0085 0.0189 0.0109 0.0029 13 F :dyz -0.0589 -0.0182 0.0547 -1.1380 14 F :fxxy -0.0035 -0.0050 0.1079 -0.0166 15 F :fyyy -0.0035 -0.0050 0.1079 -0.0166 16 F :fyzz -0.0021 -0.0047 0.1078 -0.0113 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :dxy -0.2506 -1.1771 0.8506 -0.2510 0.0583 0.0908 2 Li :dxy 1.1682 0.7553 -0.4944 0.0798 -0.0353 -0.0267 3 Li :fxyz -0.0440 0.5940 0.8052 -0.2897 0.0264 0.1078 4 F :dxy 0.0002 0.0030 0.0137 -0.0088 -0.0282 1.1689 5 F :dxy 0.0119 -0.0146 0.0014 1.0614 0.0024 -0.6294 6 F :fxyz -0.0010 0.0013 0.0008 -0.0024 1.0008 0.0301 Total CPU time used in SIRIUS : 0.67 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 17:12:55 2019 Host name : nazare062.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 -26.1263 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4009 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 : -107.2127634491327370 Iter. 1: Coupled cluster CC2 energy : -107.2126205720160925 Iter. 2: Coupled cluster CC2 energy : -107.2154647300952064 Iter. 3: Coupled cluster CC2 energy : -107.2163742152574599 Iter. 4: Coupled cluster CC2 energy : -107.2162429791086566 Iter. 5: Coupled cluster CC2 energy : -107.2162307053381056 Iter. 6: Coupled cluster CC2 energy : -107.2162492842403623 Iter. 7: Coupled cluster CC2 energy : -107.2162505259173457 Iter. 8: Coupled cluster CC2 energy : -107.2162497985602698 Iter. 9: Coupled cluster CC2 energy : -107.2162497885180414 Iter. 10: Coupled cluster CC2 energy : -107.2162497539980137 Iter. 11: Coupled cluster CC2 energy : -107.2162497462912540 CC2 energy converged to within 0.10D-07 is -107.216249746291 Final 2-norm of the CC vector function: 1.51612614D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9376722459 Total MP2 energy: -107.2127634491 Total CC2 energy: -107.2162497463 +--------------------------------------------+ ! 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 0.2411454501 6.5619014923 2 0.3197675181 8.7013167937 3 0.3225588571 8.7772729921 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.975104296222256 @@ 1 2 -106.896482228160906 @@ 1 3 -106.893690889144807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5726 % Double Excitation Contribution : 7.4274 % ||T1||/||T2|| : 3.5304 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 | | 0.848244 | | 1 1 | 2 2 | 30 | | 0.304403 | | 1 1 | 3 2 | 31 | | -0.261671 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.060215 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.063190 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.068553 | | 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.059281 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.063190 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.068553 | | 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.059281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.192429 Printed all double excitations greater than 0.054507 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1421 % Double Excitation Contribution : 6.8579 % ||T1||/||T2|| : 3.6853 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 | | -0.606393 | | 2 2 | 2 1 | 58 | | 0.288647 | | 3 3 | 1 1 | 72 | | 0.606393 | | 3 3 | 2 1 | 73 | | -0.288647 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.063187 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.059870 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.063187 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.059870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.193020 Printed all double excitations greater than 0.052375 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6497 % Double Excitation Contribution : 7.3503 % ||T1||/||T2|| : 3.5503 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 | | 0.244078 | | 1 1 | 2 2 | 30 | | -0.811570 | | 1 1 | 3 2 | 31 | | -0.306096 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.065938 | | 2 1 2 1 | 2 2 1 2 | 58 30 | 1683 | -0.054394 | | 2 1 2 1 | 3 2 1 2 | 59 30 | 1741 | 0.069632 | | 3 1 3 1 | 2 2 1 2 | 73 30 | 2658 | -0.054394 | | 3 1 3 1 | 3 2 1 2 | 74 30 | 2731 | 0.069632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9121 Printed all single excitations greater than 0.192509 Printed all double excitations greater than 0.054223 -------------------------- 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 0.2403988461 6.5415853645 2 0.3134482834 8.5293616684 3 0.3178609211 8.6494356502 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.975850900205302 @@ 1 2 -106.902801462933141 @@ 1 3 -106.898388825160396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0083 % Double Excitation Contribution (+/-): 1.0896 % / 1.9021 % ||T1||/||T2|| : 5.6943 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 | | 0.863155 | | 1 1 | 2 2 | 30 | | 0.318694 | | 1 1 | 3 2 | 31 | | -0.264891 | | 1 1 | 4 2 | 32 | | 0.198896 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.034830 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.034830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.196986 Printed all double excitations greater than 0.034593 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6997 % Double Excitation Contribution (+/-): 0.9259 % / 1.3744 % ||T1||/||T2|| : 6.5172 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 | | 0.589588 | | 2 2 | 2 1 | 58 | | -0.320540 | | 3 3 | 1 1 | 72 | | 0.589588 | | 3 3 | 2 1 | 73 | | -0.320540 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (+) 1602 | 0.006108 | | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.006902 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (+) 1604 | 0.006813 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.007212 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | 0.007378 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.009936 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | -0.007637 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.006837 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.007498 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.016843 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.017521 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.007583 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.006930 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.012510 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.012829 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.006340 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.006504 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | 0.006215 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.010568 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.011129 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.006101 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | 0.007720 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | -0.008499 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.009605 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.010438 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.011628 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.012143 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | 0.006183 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.006412 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (+) 2562 | 0.006108 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.006902 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (+) 2564 | 0.006813 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | -0.007212 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | 0.007378 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.009936 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | -0.007637 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.006837 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.007498 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.016843 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.017521 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.007583 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.006930 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.012510 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.012829 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.006340 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.006504 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | 0.006215 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.010568 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.011129 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.006101 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | 0.007720 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | -0.008499 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.009605 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.010438 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.011628 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.012143 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.006183 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.006412 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.016500 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.025752 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.020021 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.010475 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.014291 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.020644 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.009791 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.009272 | | 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.008147 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.010139 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.025093 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.024345 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.014271 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.023067 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.022351 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.017390 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.017264 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.008564 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.009432 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.010877 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.012371 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.016118 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.018075 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.024345 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.014271 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.018203 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.011202 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.008457 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.010532 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.007957 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.007047 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007023 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.008775 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.023067 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.022351 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.011202 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.008457 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.017390 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.017264 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.010532 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.007957 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.008564 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.009432 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.010877 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.012371 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | -0.007047 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.016118 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.018075 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007023 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.008775 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.016500 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.025752 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.020021 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.010475 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.014291 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.020644 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.009791 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.009272 | | 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.008147 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.010139 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006253 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.006780 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.006780 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006253 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.006780 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.006780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.197686 Printed all double excitations greater than 0.006067 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5514 % Double Excitation Contribution (+/-): 0.7182 % / 1.7304 % ||T1||/||T2|| : 6.3119 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 | | 0.611022 | | 2 2 | 2 1 | 58 | | -0.306416 | | 3 3 | 1 1 | 72 | | -0.611022 | | 3 3 | 2 1 | 73 | | 0.306416 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (+) 1602 | 0.006300 | | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007283 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (+) 1604 | 0.007055 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.007570 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | 0.007675 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.010363 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.007190 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.007568 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.017282 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.018828 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.006698 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.007339 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.012842 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.013474 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.006393 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | 0.006489 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.011067 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.011580 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | 0.008139 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | -0.008811 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.009974 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.010871 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.012077 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.012649 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (+) 2562 | -0.006300 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | 0.007283 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (+) 2564 | -0.007055 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.007570 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | -0.007675 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.010363 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.007190 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.007568 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.017282 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.018828 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | 0.006698 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | -0.007339 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.012842 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.013474 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.006393 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.006489 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.011067 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.011580 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | -0.008139 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | 0.008811 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.009974 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.010871 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.012077 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.012649 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.017783 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.027295 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.021092 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.010926 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.014877 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.021481 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.009838 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.009228 | | 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.007926 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.009757 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.028567 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.014334 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.027339 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.022176 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.025957 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.016930 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.019601 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.009487 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.009437 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.012000 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.012246 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.017583 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.018078 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | -0.014334 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.027339 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | -0.019568 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.007973 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.011622 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.007549 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.011148 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.006540 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007898 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.007287 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.022176 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.025957 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.007973 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.011622 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.016930 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.019601 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.007549 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | 0.011148 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | 0.009487 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | -0.009437 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | 0.012000 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | -0.012246 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | -0.006540 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | -0.017583 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | 0.018078 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.007898 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.007287 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.017783 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.027295 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.021092 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | 0.010926 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | 0.014877 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | -0.021481 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.009838 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | -0.009228 | | 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | -0.007926 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.009757 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006487 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007027 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.006849 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.006487 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.006849 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | -0.007027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197536 Printed all double excitations greater than 0.006259 ******************************************************************************* -------------------------- 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 0.2519544102 6.8560282601 2 0.3103781775 8.4458198393 3 0.3334422175 9.0734242918 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.964295336064524 @@ 2 2 -106.905871568757220 @@ 2 3 -106.882807528806410 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7323 % Double Excitation Contribution : 7.2677 % ||T1||/||T2|| : 3.5720 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 | | 0.848281 | | 1 2 | 2 1 | 32 | | 0.310931 | | 1 2 | 3 1 | 33 | | -0.252608 | | 1 2 | 4 1 | 34 | | 0.194246 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.074126 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.076272 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.066849 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.057101 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.061649 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.065977 | | 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.057047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.192595 Printed all double excitations greater than 0.053917 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5921 % Double Excitation Contribution : 7.4079 % ||T1||/||T2|| : 3.5354 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 | | 0.858665 | | 2 1 | 2 2 | 17 | | -0.401145 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.064476 | | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.074118 | | 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.056570 | | 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.062111 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.072766 | | 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.055798 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.063929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.192450 Printed all double excitations greater than 0.054435 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9266 % Double Excitation Contribution : 7.0734 % ||T1||/||T2|| : 3.6246 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 | | -0.258593 | | 1 2 | 2 1 | 32 | | 0.827290 | | 1 2 | 3 1 | 33 | | 0.319948 | | 1 2 | 4 1 | 34 | | 0.195358 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 15 1 2 | 12 43 | 2700 | 0.053784 | | 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.063158 | | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.081464 | | 1 1 2 1 | 8 15 1 2 | 38 43 | 2726 | -0.055124 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.058975 | | 1 1 2 1 | 21 15 1 2 | 51 43 | 2739 | 0.054550 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.068770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.192797 Printed all double excitations greater than 0.053192 ******************************************************************************* -------------------------- 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 0.2510629685 6.8317708960 2 0.3092440968 8.4149599314 3 0.3311771475 9.0117886012 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.965186777819781 @@ 2 2 -106.907005649538718 @@ 2 3 -106.885072598828430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4225 % Double Excitation Contribution (+/-): 0.8073 % / 1.7702 % ||T1||/||T2|| : 6.1480 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 | | 0.861039 | | 1 2 | 2 1 | 32 | | 0.331485 | | 1 2 | 3 1 | 33 | | -0.252115 | | 1 2 | 4 1 | 34 | | 0.213148 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.033484 | | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.038019 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.033422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.197406 Printed all double excitations greater than 0.032109 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1046 % Double Excitation Contribution (+/-): 1.0223 % / 1.8731 % ||T1||/||T2|| : 5.7911 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 | | 0.871017 | | 2 1 | 2 2 | 17 | | -0.421374 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.037130 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.036821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.197083 Printed all double excitations greater than 0.034032 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4089 % Double Excitation Contribution (+/-): 0.8144 % / 1.7767 % ||T1||/||T2|| : 6.1313 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 | | -0.288243 | | 1 2 | 2 1 | 32 | | 0.828394 | | 1 2 | 3 1 | 33 | | 0.326515 | | 1 2 | 4 1 | 34 | | 0.217253 | | 1 2 | 6 1 | 36 | | -0.203968 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.037590 | | 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.034280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197392 Printed all double excitations greater than 0.032194 ******************************************************************************* -------------------------- 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 0.2519544102 6.8560282601 2 0.3103781775 8.4458198393 3 0.3334422175 9.0734242918 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.964295336064524 @@ 3 2 -106.905871568757220 @@ 3 3 -106.882807528806410 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7323 % Double Excitation Contribution : 7.2677 % ||T1||/||T2|| : 3.5720 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 | | 0.848281 | | 1 3 | 2 1 | 38 | | 0.310931 | | 1 3 | 3 1 | 39 | | -0.252608 | | 1 3 | 4 1 | 40 | | 0.194246 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.061649 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.065977 | | 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.057047 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.074126 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.076272 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.066849 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.057101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.192595 Printed all double excitations greater than 0.053917 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5921 % Double Excitation Contribution : 7.4079 % ||T1||/||T2|| : 3.5354 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 | | 0.858665 | | 3 1 | 2 2 | 17 | | -0.401145 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.062111 | | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.072766 | | 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.055798 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.064476 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.074118 | | 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.056570 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.063929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.192450 Printed all double excitations greater than 0.054435 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9266 % Double Excitation Contribution : 7.0734 % ||T1||/||T2|| : 3.6246 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 | | -0.258593 | | 1 3 | 2 1 | 38 | | 0.827290 | | 1 3 | 3 1 | 39 | | 0.319948 | | 1 3 | 4 1 | 40 | | 0.195358 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 2 2 | 16 51 | 3216 | 0.053784 | | 1 1 3 1 | 4 23 1 2 | 40 51 | 3240 | 0.054550 | | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.068770 | | 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.063158 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.081464 | | 1 1 3 1 | 21 23 1 2 | 57 51 | 3257 | -0.055124 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.058975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.192797 Printed all double excitations greater than 0.053192 ******************************************************************************* -------------------------- 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 0.2510629685 6.8317708960 2 0.3092440968 8.4149599314 3 0.3311771475 9.0117886012 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.965186777819781 @@ 3 2 -106.907005649538718 @@ 3 3 -106.885072598828430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4225 % Double Excitation Contribution (+/-): 0.8073 % / 1.7702 % ||T1||/||T2|| : 6.1480 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 | | 0.861039 | | 1 3 | 2 1 | 38 | | 0.331485 | | 1 3 | 3 1 | 39 | | -0.252115 | | 1 3 | 4 1 | 40 | | 0.213148 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.033422 | | 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.033484 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.038019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.197406 Printed all double excitations greater than 0.032109 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1046 % Double Excitation Contribution (+/-): 1.0223 % / 1.8731 % ||T1||/||T2|| : 5.7911 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 | | 0.871017 | | 3 1 | 2 2 | 17 | | -0.421374 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.036821 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.037130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.197083 Printed all double excitations greater than 0.034032 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4089 % Double Excitation Contribution (+/-): 0.8144 % / 1.7767 % ||T1||/||T2|| : 6.1313 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 | | -0.288243 | | 1 3 | 2 1 | 38 | | 0.828394 | | 1 3 | 3 1 | 39 | | 0.326515 | | 1 3 | 4 1 | 40 | | 0.217253 | | 1 3 | 6 1 | 42 | | -0.203968 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.034280 | | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.037590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197392 Printed all double excitations greater than 0.032194 ******************************************************************************* -------------------------- 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 0.3197673595 8.7013124763 2 0.3210113450 8.7351630456 3 0.3974181673 10.8142984431 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.896482386822655 @@ 4 2 -106.895238401254389 @@ 4 3 -106.818831578966822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8147 % Double Excitation Contribution : 7.1853 % ||T1||/||T2|| : 3.5941 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 | | 0.605320 | | 2 3 | 2 1 | 29 | | -0.288137 | | 3 2 | 1 1 | 13 | | 0.605331 | | 3 2 | 2 1 | 14 | | -0.288143 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.056854 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.056854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.192681 Printed all double excitations greater than 0.053611 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0438 % Double Excitation Contribution : 6.9562 % ||T1||/||T2|| : 3.6573 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 | | 0.607692 | | 2 3 | 2 1 | 29 | | -0.285450 | | 3 2 | 1 1 | 13 | | -0.607677 | | 3 2 | 2 1 | 14 | | 0.285443 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.056651 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.056653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.192918 Printed all double excitations greater than 0.052749 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7072 % Double Excitation Contribution : 7.2928 % ||T1||/||T2|| : 3.5654 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 | | 0.294281 | | 2 3 | 2 1 | 29 | | 0.593974 | | 3 2 | 1 1 | 13 | | 0.294191 | | 3 2 | 2 1 | 14 | | 0.593797 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | 89 | 0.012543 | | 3 2 1 1 | 2 10 1 2 | 2 25 | 1538 | 0.012547 | | 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.013666 | | 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | 0.013179 | | 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | 0.013183 | | 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.013670 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.011550 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.014258 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.022697 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.017297 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.052381 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.044252 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.019247 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.028677 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.039360 | | 4 1 1 1 | 4 5 1 2 | 4 33 | 5444 | -0.012113 | | 4 1 1 1 | 6 5 1 2 | 6 33 | 5446 | 0.011612 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.021822 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.013758 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.011250 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.011996 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.012649 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.020050 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.028395 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.017648 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.012362 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.020196 | | 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | -0.010891 | | 3 1 2 1 | 4 28 1 1 | 16 28 | 5246 | 0.014599 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.034260 | | 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | -0.026240 | | 3 1 2 1 | 10 28 1 1 | 22 28 | 5252 | -0.011418 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.023147 | | 3 1 2 1 | 13 28 1 1 | 25 28 | 5255 | 0.015337 | | 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | 0.020188 | | 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | -0.024962 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.025609 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.045782 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.046026 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.039811 | | 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.017709 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.025191 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.034433 | | 3 1 2 1 | 7 5 1 2 | 19 33 | 5459 | -0.011683 | | 3 1 2 1 | 9 5 1 2 | 21 33 | 5461 | 0.011710 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.019403 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.023595 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.031912 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.020991 | | 2 1 3 1 | 5 27 1 1 | 32 27 | 5220 | 0.013827 | | 2 1 3 1 | 7 27 1 1 | 34 27 | 5222 | 0.014581 | | 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | 0.019860 | | 2 1 3 1 | 14 27 1 1 | 41 27 | 5229 | 0.012099 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.028901 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.050588 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.021826 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.013764 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.011256 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.012000 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.023605 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.031918 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.020995 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.011556 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.014266 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.022705 | | 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | -0.010894 | | 4 2 1 2 | 4 3 1 1 | 4 59 | 6536 | 0.014604 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.034273 | | 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | -0.026249 | | 4 2 1 2 | 4 3 2 1 | 10 59 | 6542 | -0.011422 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.023154 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.028907 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.050602 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.052400 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.044268 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.019253 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.028686 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.039372 | | 4 2 1 2 | 1 8 2 1 | 7 64 | 6749 | -0.012115 | | 4 2 1 2 | 3 8 2 1 | 9 64 | 6751 | 0.011616 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | -0.012651 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.017304 | | 3 2 2 2 | 8 2 1 1 | 20 58 | 6510 | 0.013831 | | 3 2 2 2 | 10 2 1 1 | 22 58 | 6512 | 0.014585 | | 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | 0.019866 | | 3 2 2 2 | 1 3 1 1 | 13 59 | 6545 | 0.015342 | | 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | 0.020193 | | 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | -0.024969 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.020059 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.028401 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.017651 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.012368 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.020202 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.019410 | | 2 2 3 2 | 2 2 1 1 | 29 58 | 6519 | 0.012102 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.025613 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.045796 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.046043 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.039826 | | 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.017715 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.025198 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.034443 | | 2 2 3 2 | 7 7 1 1 | 34 63 | 6734 | -0.011687 | | 2 2 3 2 | 9 7 1 1 | 36 63 | 6736 | 0.011713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.192569 Printed all double excitations greater than 0.010802 ******************************************************************************* -------------------------- 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 0.3178627930 8.6494865867 2 0.3206901986 8.7264242078 3 0.3958823877 10.7725077547 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.898386953280493 @@ 4 2 -106.895559547642961 @@ 4 3 -106.820367358554478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5514 % Double Excitation Contribution (+/-): 0.7182 % / 1.7304 % ||T1||/||T2|| : 6.3119 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 | | 0.610988 | | 2 3 | 2 1 | 29 | | -0.306365 | | 3 2 | 1 1 | 13 | | 0.611086 | | 3 2 | 2 1 | 14 | | -0.306416 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006486 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006485 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.006848 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007026 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007025 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.006847 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010565 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.014509 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.021067 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.013417 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.011444 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.010623 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.007337 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.009151 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.007190 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.007568 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.017282 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.018827 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.012844 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.013476 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | 0.006491 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.011070 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.011583 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.008141 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.008813 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.009976 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.010873 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.012078 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.012650 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.014336 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.021181 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.022174 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.025008 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.016931 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.018989 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.009489 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009803 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.012004 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.012621 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.017586 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.018499 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.006698 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.007339 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.006393 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.009344 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.007972 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.010015 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.007550 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.009753 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.006539 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.006475 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007898 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.007892 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (+) 6424 | 0.006301 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007284 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.007054 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007569 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.007673 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.010361 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (+) 5134 | 0.006302 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007285 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.007056 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007571 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | 0.007674 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.010362 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.015171 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023946 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.028242 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.021704 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.010224 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.007189 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.007567 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.017279 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.018824 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.012842 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.013474 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.006490 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.011068 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.011581 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.008140 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.008812 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.009975 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.010871 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023943 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.028237 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.021700 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010564 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.014507 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.021064 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.006696 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.007337 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.006392 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.010222 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.011441 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.010620 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.007336 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.009150 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.012077 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.012648 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.013415 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021178 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.025004 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.018986 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009801 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.012619 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.018496 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.015169 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.014334 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.009342 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.010013 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.009751 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.006474 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.007891 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.022171 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.007970 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.016928 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.007548 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.009488 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.012001 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.006538 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.017583 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197536 Printed all double excitations greater than 0.006259 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4219 % Double Excitation Contribution (+/-): 0.7497 % / 1.8284 % ||T1||/||T2|| : 6.1472 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 | | 0.621021 | | 2 3 | 2 1 | 29 | | -0.293362 | | 3 2 | 1 1 | 13 | | -0.620892 | | 3 2 | 2 1 | 14 | | 0.293305 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006600 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006602 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.006974 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.006974 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.006976 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.006976 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.010784 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.014805 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.021489 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.014017 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.011404 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.010540 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.007111 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.008807 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.007348 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.007726 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.017647 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.019229 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.013102 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.013739 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.006624 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.011275 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.011800 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.008308 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.008997 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.010176 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.011089 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.012304 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.012886 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.015109 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021892 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.023132 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.025629 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.017577 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.019363 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.009870 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.009956 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.012346 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.012761 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.018016 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.018778 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.007047 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.009567 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.008029 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.009704 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.007732 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.009609 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.006554 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.007694 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.007449 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007426 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.007188 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007715 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.007818 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.010560 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.007425 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.007186 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007713 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | -0.007816 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.010558 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.017597 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.025346 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.029099 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.022312 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.008048 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.011222 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.007349 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.007728 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.017651 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.019233 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.013105 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.013743 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.006626 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.011277 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.011803 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.008310 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.008998 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.010178 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.011091 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.025351 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.029105 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.022317 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010786 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.014808 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.021493 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.007048 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.008048 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.011223 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.011407 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.010542 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.007112 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.008808 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.012306 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.012889 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.014019 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021896 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.025635 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.019368 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009958 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.012764 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.018782 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.017599 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.015112 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.009569 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.009706 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.009611 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.007450 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.023137 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.008031 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.017581 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.007734 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.009872 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.012348 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.006555 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.018019 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.197405 Printed all double excitations greater than 0.006423 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3487 % Double Excitation Contribution (+/-): 0.8169 % / 1.8344 % ||T1||/||T2|| : 6.0594 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 | | 0.317628 | | 2 3 | 2 1 | 29 | | 0.597468 | | 3 2 | 1 1 | 13 | | 0.317514 | | 3 2 | 2 1 | 14 | | 0.597250 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.006611 | | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.006857 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.006860 | | 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.006614 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.007660 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.012182 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.008097 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.026191 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.021143 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.009712 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.014467 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.019791 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.010837 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.011731 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.007161 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.007449 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.006846 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.023699 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.013203 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.014252 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.015309 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.011088 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.010123 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.006637 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.009841 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.010834 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.006598 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.007273 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.015752 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.017153 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.012288 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.013128 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.011005 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.011580 | | 3 1 2 1 | 13 28 1 1 | 25 28 | (+) 5255 | 0.007051 | | 3 1 2 1 | 13 28 1 1 | 25 28 | (-) 5255 | -0.007691 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.009261 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.010117 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.011934 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.012510 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.014440 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.019294 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.021224 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.022998 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.013860 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.018909 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.008928 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.008940 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.012207 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.012718 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.016472 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.017308 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.009223 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.015092 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.017205 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.011908 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.006930 | | 2 1 3 1 | 7 27 1 1 | 34 27 | (+) 5222 | 0.006828 | | 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | -0.007300 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (+) 5227 | 0.007376 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.009954 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.016099 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021717 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.010840 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.011735 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.007163 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.007451 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.015099 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.017210 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.011911 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.007663 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.012187 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.006601 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.007276 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.015760 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.017161 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.012294 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.013134 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.011008 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.011584 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.016100 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021725 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.026203 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.021153 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.009715 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.014472 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.019796 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.006849 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.008102 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.006932 | | 3 2 2 2 | 10 2 1 1 | 22 58 | (+) 6512 | 0.006830 | | 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | -0.007302 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (+) 6517 | 0.007379 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.009957 | | 3 2 2 2 | 1 3 1 1 | 13 59 | (+) 6545 | 0.007053 | | 3 2 2 2 | 1 3 1 1 | 13 59 | (-) 6545 | -0.007693 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.009263 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.010120 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.011938 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.012513 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.013209 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.015314 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.010126 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.006640 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.010839 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.009229 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.023706 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.014441 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.019300 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.023009 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.018919 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.008943 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.012722 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.017312 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.014257 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.021234 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.011091 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.013868 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.008931 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.012211 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.009845 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.016476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197331 Printed all double excitations greater than 0.006513 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 : -107.2162497462912540 Iter. 1: Coupled cluster CCSD energy : -107.2069961466411598 Iter. 2: Coupled cluster CCSD energy : -107.2098054370970459 Iter. 3: Coupled cluster CCSD energy : -107.2111411656623545 Iter. 4: Coupled cluster CCSD energy : -107.2110298423772718 Iter. 5: Coupled cluster CCSD energy : -107.2110053153569993 Iter. 6: Coupled cluster CCSD energy : -107.2109995409218612 Iter. 7: Coupled cluster CCSD energy : -107.2109938084952461 Iter. 8: Coupled cluster CCSD energy : -107.2109910745565031 Iter. 9: Coupled cluster CCSD energy : -107.2109911676198806 Iter. 10: Coupled cluster CCSD energy : -107.2109911763786982 CCSD energy converged to within 0.10D-07 is -107.210991176379 Final 2-norm of the CC vector function: 3.62323600D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9376722459 Total RSTAR energy: -107.2162497463 Total CCSD energy: -107.2109911764 +--------------------------------------------+ ! 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 0.2798260392 7.6144538642 2 0.3470662586 9.4441533084 3 0.3603798560 9.8064347241 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.931165137192920 @@ 1 2 -106.863924917801995 @@ 1 3 -106.850611320341983 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4620 % Double Excitation Contribution : 4.5380 % ||T1||/||T2|| : 4.5865 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 | | 0.835939 | | 1 1 | 2 2 | 30 | | 0.342467 | | 1 1 | 3 2 | 31 | | -0.269445 | | 1 1 | 4 2 | 32 | | 0.221780 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.045063 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.045063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.195409 Printed all double excitations greater than 0.042605 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4625 % Double Excitation Contribution : 4.5375 % ||T1||/||T2|| : 4.5868 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 | | -0.581569 | | 2 2 | 2 1 | 58 | | 0.336091 | | 3 3 | 1 1 | 72 | | 0.581569 | | 3 3 | 2 1 | 73 | | -0.336091 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.042674 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.044115 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.042674 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.044115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.195410 Printed all double excitations greater than 0.042603 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4901 % Double Excitation Contribution : 4.5099 % ||T1||/||T2|| : 4.6014 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 | | 0.230711 | | 1 1 | 2 2 | 30 | | -0.635002 | | 1 1 | 3 2 | 31 | | -0.296940 | | 1 1 | 6 2 | 34 | | 0.199379 | | 2 2 | 1 1 | 57 | | 0.379272 | | 3 3 | 1 1 | 72 | | 0.379272 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 16 2 2 1 | 44 2 | 948 | -0.013929 | | 1 1 1 1 | 18 2 2 1 | 46 2 | 1037 | -0.010133 | | 1 1 1 1 | 2 4 2 1 | 30 4 | 439 | 0.010427 | | 1 1 1 1 | 2 6 2 1 | 30 6 | 441 | -0.014960 | | 1 1 1 1 | 2 8 2 1 | 30 8 | 443 | -0.014115 | | 1 1 1 1 | 2 13 2 1 | 30 13 | 448 | -0.017971 | | 1 1 1 1 | 2 15 2 1 | 30 15 | 450 | -0.009557 | | 1 1 1 1 | 2 16 2 1 | 30 16 | 451 | -0.010854 | | 1 1 1 1 | 2 19 2 1 | 30 19 | 454 | 0.010456 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.011244 | | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.009627 | | 1 1 1 1 | 12 1 2 2 | 40 29 | 809 | 0.010066 | | 1 1 1 1 | 15 1 2 2 | 43 29 | 932 | -0.011109 | | 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.009199 | | 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.009366 | | 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | -0.008822 | | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.036551 | | 1 1 1 1 | 8 2 2 2 | 36 30 | 660 | 0.023952 | | 1 1 1 1 | 10 2 2 2 | 38 30 | 733 | 0.015318 | | 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | -0.024769 | | 1 1 1 1 | 13 2 2 2 | 41 30 | 850 | -0.024333 | | 1 1 1 1 | 14 2 2 2 | 42 30 | 891 | -0.023296 | | 1 1 1 1 | 15 2 2 2 | 43 30 | 933 | 0.027921 | | 1 1 1 1 | 16 2 2 2 | 44 30 | 976 | -0.010108 | | 1 1 1 1 | 20 2 2 2 | 48 30 | 1158 | 0.010580 | | 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | -0.017328 | | 1 1 1 1 | 8 3 2 2 | 36 31 | 661 | 0.011780 | | 1 1 1 1 | 12 3 2 2 | 40 31 | 811 | -0.012337 | | 1 1 1 1 | 13 3 2 2 | 41 31 | 851 | -0.010493 | | 1 1 1 1 | 14 3 2 2 | 42 31 | 892 | -0.010833 | | 1 1 1 1 | 15 3 2 2 | 43 31 | 934 | 0.013661 | | 1 1 1 1 | 6 6 2 2 | 34 34 | 595 | 0.011441 | | 1 1 1 1 | 13 6 2 2 | 41 34 | 854 | 0.010583 | | 2 1 2 1 | 10 2 1 1 | 66 2 | 2147 | -0.014902 | | 2 1 2 1 | 1 13 1 1 | 57 13 | 1609 | 0.011045 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.010634 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.012317 | | 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.011444 | | 2 1 2 1 | 8 1 1 2 | 64 29 | 2045 | -0.009105 | | 2 1 2 1 | 9 1 1 2 | 65 29 | 2109 | 0.011591 | | 2 1 2 1 | 1 2 1 2 | 57 30 | 1626 | 0.012026 | | 2 1 2 1 | 2 2 1 2 | 58 30 | 1683 | -0.024407 | | 2 1 2 1 | 3 2 1 2 | 59 30 | 1741 | 0.035294 | | 2 1 2 1 | 4 2 1 2 | 60 30 | 1800 | 0.026524 | | 2 1 2 1 | 7 2 1 2 | 63 30 | 1983 | 0.019566 | | 2 1 2 1 | 8 2 1 2 | 64 30 | 2046 | 0.021496 | | 2 1 2 1 | 9 2 1 2 | 65 30 | 2110 | -0.034535 | | 2 1 2 1 | 11 2 1 2 | 67 30 | 2241 | -0.009658 | | 2 1 2 1 | 2 3 1 2 | 58 31 | 1684 | -0.011881 | | 2 1 2 1 | 3 3 1 2 | 59 31 | 1742 | 0.015847 | | 2 1 2 1 | 4 3 1 2 | 60 31 | 1801 | 0.013254 | | 2 1 2 1 | 7 3 1 2 | 63 31 | 1984 | 0.008530 | | 2 1 2 1 | 8 3 1 2 | 64 31 | 2047 | 0.010607 | | 2 1 2 1 | 9 3 1 2 | 65 31 | 2111 | -0.015643 | | 2 1 2 1 | 1 4 1 2 | 57 32 | 1628 | 0.008810 | | 2 1 2 1 | 1 6 1 2 | 57 34 | 1630 | 0.010560 | | 2 1 2 1 | 3 6 1 2 | 59 34 | 1745 | -0.009278 | | 2 1 2 1 | 9 6 1 2 | 65 34 | 2114 | 0.011740 | | 2 1 2 1 | 1 8 1 2 | 57 36 | 1632 | -0.011624 | | 2 1 2 1 | 1 12 1 2 | 57 40 | 1636 | 0.010466 | | 2 1 2 1 | 1 13 1 2 | 57 41 | 1637 | 0.009023 | | 2 1 2 1 | 1 14 1 2 | 57 42 | 1638 | 0.010505 | | 2 1 2 1 | 1 15 1 2 | 57 43 | 1639 | -0.012141 | | 3 1 3 1 | 10 2 1 1 | 81 2 | 3242 | -0.014902 | | 3 1 3 1 | 1 13 1 1 | 72 13 | 2569 | 0.011045 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.010634 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.012317 | | 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.011444 | | 3 1 3 1 | 8 1 1 2 | 79 29 | 3110 | -0.009105 | | 3 1 3 1 | 9 1 1 2 | 80 29 | 3189 | 0.011591 | | 3 1 3 1 | 1 2 1 2 | 72 30 | 2586 | 0.012026 | | 3 1 3 1 | 2 2 1 2 | 73 30 | 2658 | -0.024407 | | 3 1 3 1 | 3 2 1 2 | 74 30 | 2731 | 0.035294 | | 3 1 3 1 | 4 2 1 2 | 75 30 | 2805 | 0.026524 | | 3 1 3 1 | 7 2 1 2 | 78 30 | 3033 | 0.019566 | | 3 1 3 1 | 8 2 1 2 | 79 30 | 3111 | 0.021496 | | 3 1 3 1 | 9 2 1 2 | 80 30 | 3190 | -0.034535 | | 3 1 3 1 | 11 2 1 2 | 82 30 | 3351 | -0.009658 | | 3 1 3 1 | 2 3 1 2 | 73 31 | 2659 | -0.011881 | | 3 1 3 1 | 3 3 1 2 | 74 31 | 2732 | 0.015847 | | 3 1 3 1 | 4 3 1 2 | 75 31 | 2806 | 0.013254 | | 3 1 3 1 | 7 3 1 2 | 78 31 | 3034 | 0.008530 | | 3 1 3 1 | 8 3 1 2 | 79 31 | 3112 | 0.010607 | | 3 1 3 1 | 9 3 1 2 | 80 31 | 3191 | -0.015643 | | 3 1 3 1 | 1 4 1 2 | 72 32 | 2588 | 0.008810 | | 3 1 3 1 | 1 6 1 2 | 72 34 | 2590 | 0.010560 | | 3 1 3 1 | 3 6 1 2 | 74 34 | 2735 | -0.009278 | | 3 1 3 1 | 9 6 1 2 | 80 34 | 3194 | 0.011740 | | 3 1 3 1 | 1 8 1 2 | 72 36 | 2592 | -0.011624 | | 3 1 3 1 | 1 12 1 2 | 72 40 | 2596 | 0.010466 | | 3 1 3 1 | 1 13 1 2 | 72 41 | 2597 | 0.009023 | | 3 1 3 1 | 1 14 1 2 | 72 42 | 2598 | 0.010505 | | 3 1 3 1 | 1 15 1 2 | 72 43 | 2599 | -0.012141 | | 2 2 2 2 | 1 1 1 1 | 57 57 | 1653 | -0.012303 | | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.025668 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.027487 | | 2 2 2 2 | 4 1 1 1 | 60 57 | 1827 | -0.022558 | | 2 2 2 2 | 7 1 1 1 | 63 57 | 2010 | -0.012583 | | 2 2 2 2 | 8 1 1 1 | 64 57 | 2073 | -0.017346 | | 2 2 2 2 | 9 1 1 1 | 65 57 | 2137 | 0.025122 | | 2 2 2 2 | 2 2 1 1 | 58 58 | 1711 | -0.009060 | | 2 2 2 2 | 3 2 1 1 | 59 58 | 1769 | 0.012578 | | 2 2 2 2 | 4 2 1 1 | 60 58 | 1828 | 0.011502 | | 2 2 2 2 | 9 2 1 1 | 65 58 | 2138 | -0.009576 | | 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.019882 | | 3 2 3 2 | 2 1 1 1 | 73 57 | 2685 | 0.020385 | | 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | -0.021550 | | 3 2 3 2 | 4 1 1 1 | 75 57 | 2832 | -0.017346 | | 3 2 3 2 | 7 1 1 1 | 78 57 | 3060 | -0.009814 | | 3 2 3 2 | 8 1 1 1 | 79 57 | 3138 | -0.012909 | | 3 2 3 2 | 9 1 1 1 | 80 57 | 3217 | 0.019078 | | 3 2 3 2 | 1 2 1 1 | 72 58 | 2614 | 0.020385 | | 3 2 3 2 | 2 2 1 1 | 73 58 | 2686 | -0.014161 | | 3 2 3 2 | 3 2 1 1 | 74 58 | 2759 | 0.009284 | | 3 2 3 2 | 4 2 1 1 | 75 58 | 2833 | 0.008700 | | 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | -0.021550 | | 3 2 3 2 | 2 3 1 1 | 73 59 | 2687 | 0.009284 | | 3 2 3 2 | 1 4 1 1 | 72 60 | 2616 | -0.017346 | | 3 2 3 2 | 2 4 1 1 | 73 60 | 2688 | 0.008700 | | 3 2 3 2 | 1 7 1 1 | 72 63 | 2619 | -0.009814 | | 3 2 3 2 | 1 8 1 1 | 72 64 | 2620 | -0.012909 | | 3 2 3 2 | 1 9 1 1 | 72 65 | 2621 | 0.019078 | | 3 3 3 3 | 1 1 1 1 | 72 72 | 2628 | -0.012303 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.025668 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.027487 | | 3 3 3 3 | 4 1 1 1 | 75 72 | 2847 | -0.022558 | | 3 3 3 3 | 7 1 1 1 | 78 72 | 3075 | -0.012583 | | 3 3 3 3 | 8 1 1 1 | 79 72 | 3153 | -0.017346 | | 3 3 3 3 | 9 1 1 1 | 80 72 | 3232 | 0.025122 | | 3 3 3 3 | 2 2 1 1 | 73 73 | 2701 | -0.009060 | | 3 3 3 3 | 3 2 1 1 | 74 73 | 2774 | 0.012578 | | 3 3 3 3 | 4 2 1 1 | 75 73 | 2848 | 0.011502 | | 3 3 3 3 | 9 2 1 1 | 80 73 | 3233 | -0.009576 | | 2 2 1 1 | 10 1 2 1 | 25 1 | 4042 | 0.008809 | | 1 2 2 1 | 17 1 1 1 | 47 1 | 4823 | -0.009396 | | 4 2 3 1 | 4 1 1 1 | 62 1 | 5633 | 0.009396 | | 3 3 1 1 | 10 1 2 1 | 25 1 | 6122 | 0.008809 | | 4 3 2 1 | 4 1 1 1 | 34 1 | 6383 | 0.009396 | | 1 3 3 1 | 17 1 1 1 | 53 1 | 7200 | 0.009396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.195438 Printed all double excitations greater than 0.008495 -------------------------- 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 0.2780949319 7.5673480383 2 0.3365951406 9.1592196939 3 0.3433273401 9.3424121617 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.932896244496803 @@ 1 2 -106.874396035785111 @@ 1 3 -106.867663836262039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3729 % Double Excitation Contribution (+/-): 0.4830 % / 1.1441 % ||T1||/||T2|| : 7.7755 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 | | 0.839555 | | 1 1 | 2 2 | 30 | | 0.357000 | | 1 1 | 3 2 | 31 | | -0.269833 | | 1 1 | 4 2 | 32 | | 0.236733 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 1 | 34 1 | (+) 562 | -0.005968 | | 1 1 1 1 | 8 1 2 1 | 36 1 | (+) 631 | -0.005953 | | 1 1 1 1 | 13 1 2 1 | 41 1 | (+) 821 | -0.010313 | | 1 1 1 1 | 15 1 2 1 | 43 1 | (+) 904 | -0.005980 | | 1 1 1 1 | 16 1 2 1 | 44 1 | (-) 947 | 0.009017 | | 1 1 1 1 | 18 1 2 1 | 46 1 | (+) 1036 | 0.006252 | | 1 1 1 1 | 18 1 2 1 | 46 1 | (-) 1036 | 0.006794 | | 1 1 1 1 | 1 4 2 1 | 29 4 | (-) 410 | 0.006524 | | 1 1 1 1 | 1 6 2 1 | 29 6 | (-) 412 | -0.008793 | | 1 1 1 1 | 1 8 2 1 | 29 8 | (-) 414 | -0.009816 | | 1 1 1 1 | 1 13 2 1 | 29 13 | (-) 419 | -0.011516 | | 1 1 1 1 | 1 15 2 1 | 29 15 | (-) 421 | -0.007467 | | 1 1 1 1 | 1 16 2 1 | 29 16 | (-) 422 | -0.006446 | | 1 1 1 1 | 1 19 2 1 | 29 19 | (-) 425 | 0.006989 | | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.005194 | | 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.007422 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.019788 | | 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | -0.016888 | | 1 1 1 1 | 10 1 2 2 | 38 29 | (-) 732 | -0.008582 | | 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.017636 | | 1 1 1 1 | 13 1 2 2 | 41 29 | (-) 849 | 0.012447 | | 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | 0.014273 | | 1 1 1 1 | 15 1 2 2 | 43 29 | (-) 932 | -0.019830 | | 1 1 1 1 | 16 1 2 2 | 44 29 | (-) 975 | 0.008058 | | 1 1 1 1 | 20 1 2 2 | 48 29 | (-) 1157 | -0.007089 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.007823 | | 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | -0.007238 | | 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | 0.007175 | | 1 1 1 1 | 13 2 2 2 | 41 30 | (-) 850 | 0.005581 | | 1 1 1 1 | 14 2 2 2 | 42 30 | (-) 891 | 0.006088 | | 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | -0.008234 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.005976 | | 1 1 1 1 | 8 3 2 2 | 36 31 | (-) 661 | 0.005729 | | 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | -0.006395 | | 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | 0.007157 | | 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | 0.005736 | | 1 1 1 1 | 15 4 2 2 | 43 32 | (-) 935 | -0.005414 | | 2 1 2 1 | 10 1 1 1 | 66 1 | (-) 2146 | 0.009790 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.009003 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.011096 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.015286 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.018800 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.018821 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.022706 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.016868 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.020510 | | 2 1 2 1 | 7 1 1 2 | 63 29 | (+) 1982 | -0.009260 | | 2 1 2 1 | 7 1 1 2 | 63 29 | (-) 1982 | -0.012197 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | -0.013663 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | -0.016511 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.017481 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.021334 | | 2 1 2 1 | 11 1 1 2 | 67 29 | (+) 2240 | 0.005627 | | 2 1 2 1 | 11 1 1 2 | 67 29 | (-) 2240 | 0.006405 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | 0.005462 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.007813 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | -0.007606 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | -0.009788 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | -0.006326 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | -0.008424 | | 2 1 2 1 | 7 2 1 2 | 63 30 | (-) 1983 | -0.005380 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | -0.005451 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | -0.006808 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | 0.007471 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | 0.009223 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | -0.005254 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | -0.006534 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | 0.005422 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | 0.006629 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | 0.006444 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | 0.007793 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | 0.005412 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | 0.006290 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | -0.006204 | | 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | -0.006287 | | 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | -0.005812 | | 2 1 2 1 | 9 4 1 2 | 65 32 | (-) 2112 | 0.005769 | | 3 1 3 1 | 10 1 1 1 | 81 1 | (-) 3241 | 0.009790 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.009003 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.011096 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.015286 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.018800 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.018821 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.022706 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.016868 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.020510 | | 3 1 3 1 | 7 1 1 2 | 78 29 | (+) 3032 | -0.009260 | | 3 1 3 1 | 7 1 1 2 | 78 29 | (-) 3032 | -0.012197 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | -0.013663 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | -0.016511 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.017481 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.021334 | | 3 1 3 1 | 11 1 1 2 | 82 29 | (+) 3350 | 0.005627 | | 3 1 3 1 | 11 1 1 2 | 82 29 | (-) 3350 | 0.006405 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | 0.005462 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.007813 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | -0.007606 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | -0.009788 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | -0.006326 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | -0.008424 | | 3 1 3 1 | 7 2 1 2 | 78 30 | (-) 3033 | -0.005380 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | -0.005451 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | -0.006808 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | 0.007471 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | 0.009223 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | -0.005254 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | -0.006534 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | 0.005422 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | 0.006629 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | 0.006444 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | 0.007793 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | 0.005412 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | 0.006290 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | -0.006204 | | 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | -0.006287 | | 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | -0.005812 | | 3 1 3 1 | 9 4 1 2 | 80 32 | (-) 3192 | 0.005769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198366 Printed all double excitations greater than 0.005102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6890 % Double Excitation Contribution (+/-): 0.4753 % / 0.8357 % ||T1||/||T2|| : 8.6763 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 | | 0.551455 | | 2 2 | 2 1 | 58 | | -0.369091 | | 3 3 | 1 1 | 72 | | 0.551455 | | 3 3 | 2 1 | 73 | | -0.369091 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.005377 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (+) 1604 | 0.004767 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.005765 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | 0.004885 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.007987 | | 2 1 2 1 | 2 13 1 1 | 58 13 | (-) 1666 | 0.005028 | | 2 1 2 1 | 1 15 1 1 | 57 15 | (-) 1611 | -0.004746 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.009440 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.010292 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.005949 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.005690 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.007676 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.008352 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.005428 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.005792 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.006873 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.007740 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (+) 1693 | -0.005113 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.005485 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | 0.005169 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | -0.006377 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.006363 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.007585 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.007804 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.008956 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | 0.005633 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.006290 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.005377 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (+) 2564 | 0.004767 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | -0.005765 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | 0.004885 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.007987 | | 3 1 3 1 | 2 13 1 1 | 73 13 | (-) 2641 | 0.005028 | | 3 1 3 1 | 1 15 1 1 | 72 15 | (-) 2571 | -0.004746 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.009440 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.010292 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.005949 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.005690 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.007676 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.008352 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.005428 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.005792 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.006873 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.007740 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (+) 2668 | -0.005113 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.005485 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | 0.005169 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | -0.006377 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.006363 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.007585 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.007804 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.008956 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.005633 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.006290 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.008955 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.016482 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.014073 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.008940 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.012476 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.018067 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.008150 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.007844 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.005567 | | 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.008549 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.011128 | | 2 2 2 2 | 9 3 1 1 | 65 59 | (-) 2139 | 0.005049 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.012725 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.014551 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.007150 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.014586 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.013111 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.011878 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.010953 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.006159 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.007018 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.008128 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.009399 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.011606 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.013770 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.014551 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.007150 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.014370 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.010653 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.006414 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.010256 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.006164 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.006306 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.006536 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007114 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.008296 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.014586 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.013111 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.010653 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.006414 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.007295 | | 3 2 3 2 | 4 3 1 1 | 75 59 | (+) 2834 | -0.004709 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.011878 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.010953 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.010256 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.006164 | | 3 2 3 2 | 3 4 1 1 | 74 60 | (+) 2761 | -0.004709 | | 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.006076 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.006159 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.007018 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.008128 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.009399 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | 0.006306 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | -0.006536 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.011606 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.013770 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007114 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.008296 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.008955 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.016482 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.014073 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.008940 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.012476 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.018067 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.008150 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.007844 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.005567 | | 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.008549 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.011128 | | 3 3 3 3 | 9 3 1 1 | 80 74 | (-) 3234 | 0.005049 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006343 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.006897 | | 1 2 2 1 | 17 2 1 1 | 47 2 | (-) 4824 | 0.004674 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.006897 | | 4 2 3 1 | 4 2 1 1 | 62 2 | (-) 5634 | -0.004674 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006343 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.006897 | | 4 3 2 1 | 4 2 1 1 | 34 2 | (-) 6384 | -0.004674 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.006897 | | 1 3 3 1 | 17 2 1 1 | 53 2 | (-) 7201 | -0.004674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.198685 Printed all double excitations greater than 0.004580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5883 % Double Excitation Contribution (+/-): 0.3168 % / 1.0950 % ||T1||/||T2|| : 8.3567 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 | | 0.575666 | | 2 2 | 2 1 | 58 | | -0.354692 | | 3 3 | 1 1 | 72 | | -0.575666 | | 3 3 | 2 1 | 73 | | 0.354692 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.005806 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (+) 1604 | 0.004825 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.006199 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | 0.004984 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.008458 | | 2 1 2 1 | 2 13 1 1 | 58 13 | (-) 1666 | 0.005003 | | 2 1 2 1 | 1 15 1 1 | 57 15 | (-) 1611 | -0.005014 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.009518 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.011202 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.005099 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.006070 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.007722 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.008846 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.004882 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.005781 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.007085 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.008156 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.005407 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | 0.005388 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | -0.006739 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.006560 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.007960 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.008007 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.009395 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | 0.005237 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.006128 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | 0.005806 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (+) 2564 | -0.004825 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.006199 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | -0.004984 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.008458 | | 3 1 3 1 | 2 13 1 1 | 73 13 | (-) 2641 | -0.005003 | | 3 1 3 1 | 1 15 1 1 | 72 15 | (-) 2571 | 0.005014 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.009518 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.011202 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | 0.005099 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | -0.006070 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.007722 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.008846 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.004882 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.005781 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.007085 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.008156 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | -0.005407 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | -0.005388 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | 0.006739 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.006560 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.007960 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.008007 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.009395 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | -0.005237 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | 0.006128 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.009830 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.017700 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.015011 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.009435 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.013126 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.018976 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.008287 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.007870 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.005480 | | 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.008388 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.010809 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.015259 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.006815 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.017216 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.012199 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.017505 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.009958 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.014439 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.006387 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.007603 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.008196 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.010300 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.012015 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.014653 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | -0.006815 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.017216 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | -0.016092 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.005622 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.011850 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.005445 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.011396 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.005562 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.007193 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.006626 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.008289 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.012199 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.017505 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.005622 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.011850 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (-) 2760 | -0.007591 | | 3 2 3 2 | 4 3 1 1 | 75 59 | (-) 2834 | -0.004954 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.009958 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.014439 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.005445 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | 0.011396 | | 3 2 3 2 | 3 4 1 1 | 74 60 | (-) 2761 | -0.004954 | | 3 2 3 2 | 4 4 1 1 | 75 60 | (-) 2835 | -0.006380 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | 0.006387 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | -0.007603 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | 0.008196 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | -0.010300 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | -0.005562 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | 0.007193 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | -0.012015 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | 0.014653 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.006626 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.008289 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.009830 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.017700 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.015011 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | 0.009435 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | 0.013126 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | -0.018976 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.008287 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | -0.007870 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.005480 | | 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | -0.008388 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.010809 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006636 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007207 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007094 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.006636 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007094 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | -0.007207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.198583 Printed all double excitations greater than 0.004753 ******************************************************************************* -------------------------- 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 0.2817392062 7.6665137860 2 0.3471828334 9.4473254712 3 0.3632570940 9.8847283517 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.929251970211553 @@ 2 2 -106.863808342960922 @@ 2 3 -106.847734082384065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2857 % Double Excitation Contribution : 4.7143 % ||T1||/||T2|| : 4.4958 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 | | 0.840293 | | 1 2 | 2 1 | 32 | | 0.340930 | | 1 2 | 3 1 | 33 | | -0.259532 | | 1 2 | 4 1 | 34 | | 0.222828 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.048085 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.057282 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.052071 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.055026 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.044856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.195229 Printed all double excitations greater than 0.043425 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5197 % Double Excitation Contribution : 4.4803 % ||T1||/||T2|| : 4.6174 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 | | 0.818412 | | 2 1 | 2 2 | 17 | | -0.479763 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.046461 | | 2 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.042526 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.045055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.195468 Printed all double excitations greater than 0.042333 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4703 % Double Excitation Contribution : 4.5297 % ||T1||/||T2|| : 4.5909 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 | | -0.282390 | | 1 2 | 2 1 | 32 | | 0.800925 | | 1 2 | 3 1 | 33 | | 0.368048 | | 1 2 | 4 1 | 34 | | 0.203727 | | 1 2 | 6 1 | 36 | | -0.217193 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.057524 | | 1 1 2 1 | 8 15 1 2 | 38 43 | 2726 | -0.043592 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.055204 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.044534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195418 Printed all double excitations greater than 0.042566 ******************************************************************************* -------------------------- 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 0.2785878040 7.5807597705 2 0.3448534886 9.3839407752 3 0.3599194897 9.7939075194 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.932403372392017 @@ 2 2 -106.866137687749699 @@ 2 3 -106.851071686658713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4777 % Double Excitation Contribution (+/-): 0.3752 % / 1.1471 % ||T1||/||T2|| : 8.0430 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 | | 0.838173 | | 1 2 | 2 1 | 32 | | 0.365644 | | 1 2 | 3 1 | 33 | | -0.255041 | | 1 2 | 4 1 | 34 | | 0.249650 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.027815 | | 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.024773 | | 2 1 1 1 | 6 14 2 2 | 21 42 | (-) 2645 | -0.027187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198472 Printed all double excitations greater than 0.024676 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4601 % Double Excitation Contribution (+/-): 0.4386 % / 1.1012 % ||T1||/||T2|| : 7.9963 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 | | 0.816288 | | 2 1 | 2 2 | 17 | | -0.499622 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 66 | -0.009566 | | 2 1 1 1 | 2 2 2 1 | 17 2 | (-) 81 | -0.009564 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 130 | 0.005361 | | 2 1 1 1 | 9 3 2 1 | 24 3 | (-) 152 | 0.005831 | | 2 1 1 1 | 14 21 1 1 | 14 21 | (-) 1294 | 0.006520 | | 2 1 1 1 | 1 21 2 1 | 16 21 | (+) 1296 | 0.005910 | | 2 1 1 1 | 1 21 2 1 | 16 21 | (-) 1296 | -0.008805 | | 2 1 1 1 | 3 21 2 1 | 18 21 | (+) 1298 | 0.005884 | | 2 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | -0.009288 | | 2 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | 0.009884 | | 2 1 1 1 | 8 21 2 1 | 23 21 | (-) 1303 | -0.011095 | | 2 1 1 1 | 10 21 2 1 | 25 21 | (+) 1305 | 0.005526 | | 2 1 1 1 | 10 21 2 1 | 25 21 | (-) 1305 | -0.006604 | | 2 1 1 1 | 11 21 2 1 | 26 21 | (-) 1306 | -0.006661 | | 2 1 1 1 | 13 21 2 1 | 28 21 | (+) 1308 | -0.006068 | | 2 1 1 1 | 14 21 2 1 | 29 21 | (-) 1309 | 0.006662 | | 2 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | 0.009591 | | 2 1 1 1 | 4 22 1 1 | 4 22 | (+) 1348 | 0.009720 | | 2 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | -0.017073 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | -0.017639 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.022548 | | 2 1 1 1 | 6 22 1 1 | 6 22 | (+) 1350 | -0.014320 | | 2 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | 0.018542 | | 2 1 1 1 | 9 22 1 1 | 9 22 | (+) 1353 | -0.009774 | | 2 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | 0.012365 | | 2 1 1 1 | 10 22 1 1 | 10 22 | (+) 1354 | -0.012261 | | 2 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | 0.014964 | | 2 1 1 1 | 11 22 1 1 | 11 22 | (+) 1355 | 0.017657 | | 2 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | -0.021050 | | 2 1 1 1 | 13 22 1 1 | 13 22 | (+) 1357 | 0.005480 | | 2 1 1 1 | 13 22 1 1 | 13 22 | (-) 1357 | -0.006066 | | 2 1 1 1 | 3 22 2 1 | 18 22 | (+) 1362 | -0.009253 | | 2 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | 0.010679 | | 2 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | 0.015133 | | 2 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | -0.017548 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.019171 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.022525 | | 2 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | -0.015634 | | 2 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | 0.018535 | | 2 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | -0.009540 | | 2 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | 0.012184 | | 2 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | -0.012211 | | 2 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | 0.014883 | | 2 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | 0.017537 | | 2 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | -0.020991 | | 2 1 1 1 | 13 22 2 1 | 28 22 | (+) 1372 | 0.005378 | | 2 1 1 1 | 13 22 2 1 | 28 22 | (-) 1372 | -0.006066 | | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.011288 | | 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1412 | -0.010029 | | 2 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | 0.010451 | | 2 1 1 1 | 9 23 1 1 | 9 23 | (-) 1417 | 0.006689 | | 2 1 1 1 | 10 23 1 1 | 10 23 | (-) 1418 | 0.007967 | | 2 1 1 1 | 11 23 1 1 | 11 23 | (-) 1419 | -0.011690 | | 2 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | 0.010293 | | 2 1 1 1 | 12 23 2 1 | 27 23 | (+) 1435 | 0.008255 | | 2 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | -0.012779 | | 2 1 1 1 | 13 23 2 1 | 28 23 | (+) 1436 | 0.007808 | | 2 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | -0.012440 | | 1 1 2 1 | 14 1 1 1 | 44 1 | (-) 44 | -0.008904 | | 1 1 2 1 | 16 1 1 1 | 46 1 | (-) 46 | -0.006485 | | 1 1 2 1 | 9 3 1 1 | 39 3 | (-) 167 | 0.005833 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | 0.005330 | | 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.007067 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.020046 | | 1 1 2 1 | 16 21 1 1 | 46 21 | (-) 1326 | 0.015977 | | 1 1 2 1 | 18 21 1 1 | 48 21 | (-) 1328 | 0.008879 | | 1 1 2 1 | 20 21 1 1 | 50 21 | (-) 1330 | -0.016455 | | 1 1 2 1 | 21 21 1 1 | 51 21 | (-) 1331 | -0.013472 | | 1 1 2 1 | 22 21 1 1 | 52 21 | (-) 1332 | -0.014075 | | 1 1 2 1 | 23 21 1 1 | 53 21 | (-) 1333 | 0.018443 | | 1 1 2 1 | 24 21 1 1 | 54 21 | (-) 1334 | -0.007140 | | 1 1 2 1 | 28 21 1 1 | 58 21 | (-) 1338 | 0.006762 | | 1 1 2 1 | 8 22 1 1 | 38 22 | (-) 1382 | 0.005105 | | 1 1 2 1 | 10 22 1 1 | 40 22 | (-) 1384 | 0.005871 | | 1 1 2 1 | 15 22 1 1 | 45 22 | (+) 1389 | -0.005911 | | 1 1 2 1 | 15 22 1 1 | 45 22 | (-) 1389 | 0.006431 | | 1 1 2 1 | 1 23 1 1 | 31 23 | (+) 1439 | 0.005685 | | 1 1 2 1 | 1 23 1 1 | 31 23 | (-) 1439 | -0.007096 | | 1 1 2 1 | 2 23 1 1 | 32 23 | (+) 1440 | 0.008260 | | 1 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | -0.010011 | | 1 1 2 1 | 3 23 1 1 | 33 23 | (+) 1441 | -0.009776 | | 1 1 2 1 | 3 23 1 1 | 33 23 | (-) 1441 | 0.011723 | | 1 1 2 1 | 10 23 1 1 | 40 23 | (+) 1448 | 0.005475 | | 1 1 2 1 | 10 23 1 1 | 40 23 | (-) 1448 | -0.006490 | | 1 1 2 1 | 11 23 1 1 | 41 23 | (+) 1449 | -0.009481 | | 1 1 2 1 | 11 23 1 1 | 41 23 | (-) 1449 | 0.011147 | | 1 1 2 1 | 12 23 1 1 | 42 23 | (+) 1450 | 0.010797 | | 1 1 2 1 | 12 23 1 1 | 42 23 | (-) 1450 | -0.013010 | | 1 1 2 1 | 13 23 1 1 | 43 23 | (+) 1451 | 0.010477 | | 1 1 2 1 | 13 23 1 1 | 43 23 | (-) 1451 | -0.012329 | | 1 1 2 1 | 16 23 1 1 | 46 23 | (+) 1454 | 0.005278 | | 1 1 2 1 | 16 23 1 1 | 46 23 | (-) 1454 | -0.006920 | | 1 1 2 1 | 17 23 1 1 | 47 23 | (+) 1455 | 0.008280 | | 1 1 2 1 | 17 23 1 1 | 47 23 | (-) 1455 | -0.009844 | | 1 1 2 1 | 18 23 1 1 | 48 23 | (+) 1456 | -0.009629 | | 1 1 2 1 | 18 23 1 1 | 48 23 | (-) 1456 | 0.011742 | | 4 1 3 1 | 6 24 1 1 | 64 24 | (-) 1536 | 0.005037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.198454 Printed all double excitations greater than 0.004964 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5121 % Double Excitation Contribution (+/-): 0.3670 % / 1.1208 % ||T1||/||T2|| : 8.1369 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 | | -0.324488 | | 1 2 | 2 1 | 32 | | 0.783258 | | 1 2 | 3 1 | 33 | | 0.374550 | | 1 2 | 4 1 | 34 | | 0.226045 | | 1 2 | 6 1 | 36 | | -0.244034 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.026180 | | 1 1 2 1 | 13 15 1 2 | 43 43 | (-) 2731 | -0.026700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198507 Printed all double excitations greater than 0.024396 ******************************************************************************* -------------------------- 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 0.2817392062 7.6665137860 2 0.3471828334 9.4473254712 3 0.3632570940 9.8847283517 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.929251970211538 @@ 3 2 -106.863808342960922 @@ 3 3 -106.847734082384065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2857 % Double Excitation Contribution : 4.7143 % ||T1||/||T2|| : 4.4958 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 | | 0.840293 | | 1 3 | 2 1 | 38 | | 0.340930 | | 1 3 | 3 1 | 39 | | -0.259532 | | 1 3 | 4 1 | 40 | | 0.222828 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.044856 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.048085 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.057282 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.052071 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.055026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.195229 Printed all double excitations greater than 0.043425 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5197 % Double Excitation Contribution : 4.4803 % ||T1||/||T2|| : 4.6174 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 | | 0.818412 | | 3 1 | 2 2 | 17 | | -0.479763 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.045055 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.046461 | | 3 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.042526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.195468 Printed all double excitations greater than 0.042333 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4703 % Double Excitation Contribution : 4.5297 % ||T1||/||T2|| : 4.5909 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 | | -0.282390 | | 1 3 | 2 1 | 38 | | 0.800925 | | 1 3 | 3 1 | 39 | | 0.368048 | | 1 3 | 4 1 | 40 | | 0.203727 | | 1 3 | 6 1 | 42 | | -0.217193 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.044534 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.057524 | | 1 1 3 1 | 21 23 1 2 | 57 51 | 3257 | -0.043592 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.055204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195418 Printed all double excitations greater than 0.042566 ******************************************************************************* -------------------------- 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 0.2785878040 7.5807597705 2 0.3448534886 9.3839407752 3 0.3599194897 9.7939075194 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.932403372392017 @@ 3 2 -106.866137687749713 @@ 3 3 -106.851071686658699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4777 % Double Excitation Contribution (+/-): 0.3752 % / 1.1471 % ||T1||/||T2|| : 8.0430 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 | | 0.838173 | | 1 3 | 2 1 | 38 | | 0.365644 | | 1 3 | 3 1 | 39 | | -0.255041 | | 1 3 | 4 1 | 40 | | 0.249650 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.027815 | | 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.024773 | | 1 1 3 1 | 4 22 1 2 | 40 50 | (-) 3176 | -0.027187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198472 Printed all double excitations greater than 0.024676 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4601 % Double Excitation Contribution (+/-): 0.4386 % / 1.1012 % ||T1||/||T2|| : 7.9963 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 | | 0.816288 | | 3 1 | 2 2 | 17 | | -0.499622 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 66 | -0.009564 | | 3 1 1 1 | 2 2 2 1 | 17 2 | (-) 81 | -0.009566 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 130 | 0.005361 | | 3 1 1 1 | 9 3 2 1 | 24 3 | (-) 152 | 0.005833 | | 3 1 1 1 | 14 21 1 1 | 14 21 | (-) 1294 | 0.006520 | | 3 1 1 1 | 1 21 2 1 | 16 21 | (+) 1296 | 0.005910 | | 3 1 1 1 | 1 21 2 1 | 16 21 | (-) 1296 | -0.008805 | | 3 1 1 1 | 3 21 2 1 | 18 21 | (+) 1298 | 0.005884 | | 3 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | -0.009288 | | 3 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | 0.009884 | | 3 1 1 1 | 8 21 2 1 | 23 21 | (-) 1303 | -0.011095 | | 3 1 1 1 | 10 21 2 1 | 25 21 | (+) 1305 | 0.005526 | | 3 1 1 1 | 10 21 2 1 | 25 21 | (-) 1305 | -0.006604 | | 3 1 1 1 | 11 21 2 1 | 26 21 | (-) 1306 | -0.006661 | | 3 1 1 1 | 13 21 2 1 | 28 21 | (+) 1308 | -0.006068 | | 3 1 1 1 | 14 21 2 1 | 29 21 | (-) 1309 | 0.006662 | | 3 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | 0.010679 | | 3 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | -0.017548 | | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.022525 | | 3 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | 0.018535 | | 3 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | 0.012184 | | 3 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | 0.014883 | | 3 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | -0.020991 | | 3 1 1 1 | 13 22 1 1 | 13 22 | (-) 1357 | -0.006066 | | 3 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | 0.009591 | | 3 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | 0.009720 | | 3 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | -0.017073 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.017639 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.022548 | | 3 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | -0.014320 | | 3 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | 0.018542 | | 3 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | -0.009774 | | 3 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | 0.012365 | | 3 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | -0.012261 | | 3 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | 0.014964 | | 3 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | 0.017657 | | 3 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | -0.021050 | | 3 1 1 1 | 13 22 2 1 | 28 22 | (+) 1372 | 0.005480 | | 3 1 1 1 | 13 22 2 1 | 28 22 | (-) 1372 | -0.006066 | | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.011288 | | 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1412 | -0.010029 | | 3 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | 0.010451 | | 3 1 1 1 | 9 23 1 1 | 9 23 | (-) 1417 | 0.006689 | | 3 1 1 1 | 10 23 1 1 | 10 23 | (-) 1418 | 0.007967 | | 3 1 1 1 | 11 23 1 1 | 11 23 | (-) 1419 | -0.011690 | | 3 1 1 1 | 10 23 2 1 | 25 23 | (-) 1433 | -0.006490 | | 3 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | 0.011147 | | 3 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | -0.013010 | | 3 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | -0.012329 | | 4 1 2 1 | 1 23 1 1 | 31 23 | (-) 1439 | -0.006920 | | 4 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | -0.009844 | | 4 1 2 1 | 3 23 1 1 | 33 23 | (-) 1441 | 0.011742 | | 1 1 3 1 | 8 1 1 1 | 44 1 | (-) 44 | -0.008904 | | 1 1 3 1 | 10 1 1 1 | 46 1 | (-) 46 | -0.006485 | | 1 1 3 1 | 3 3 1 1 | 39 3 | (-) 167 | 0.005831 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | 0.005330 | | 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.007067 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.020046 | | 1 1 3 1 | 10 21 1 1 | 46 21 | (-) 1326 | 0.015977 | | 1 1 3 1 | 12 21 1 1 | 48 21 | (-) 1328 | 0.008879 | | 1 1 3 1 | 14 21 1 1 | 50 21 | (-) 1330 | -0.016455 | | 1 1 3 1 | 15 21 1 1 | 51 21 | (-) 1331 | -0.013472 | | 1 1 3 1 | 16 21 1 1 | 52 21 | (-) 1332 | -0.014075 | | 1 1 3 1 | 17 21 1 1 | 53 21 | (-) 1333 | 0.018443 | | 1 1 3 1 | 18 21 1 1 | 54 21 | (-) 1334 | -0.007140 | | 1 1 3 1 | 22 21 1 1 | 58 21 | (-) 1338 | 0.006762 | | 1 1 3 1 | 2 22 1 1 | 38 22 | (-) 1382 | 0.005105 | | 1 1 3 1 | 4 22 1 1 | 40 22 | (-) 1384 | 0.005871 | | 1 1 3 1 | 9 22 1 1 | 45 22 | (+) 1389 | -0.005911 | | 1 1 3 1 | 9 22 1 1 | 45 22 | (-) 1389 | 0.006431 | | 1 1 3 1 | 5 23 1 1 | 41 23 | (-) 1449 | 0.010293 | | 1 1 3 1 | 6 23 1 1 | 42 23 | (+) 1450 | 0.008255 | | 1 1 3 1 | 6 23 1 1 | 42 23 | (-) 1450 | -0.012779 | | 1 1 3 1 | 7 23 1 1 | 43 23 | (+) 1451 | 0.007808 | | 1 1 3 1 | 7 23 1 1 | 43 23 | (-) 1451 | -0.012440 | | 1 1 3 1 | 10 23 1 1 | 46 23 | (+) 1454 | 0.005685 | | 1 1 3 1 | 10 23 1 1 | 46 23 | (-) 1454 | -0.007096 | | 1 1 3 1 | 11 23 1 1 | 47 23 | (+) 1455 | 0.008260 | | 1 1 3 1 | 11 23 1 1 | 47 23 | (-) 1455 | -0.010011 | | 1 1 3 1 | 12 23 1 1 | 48 23 | (+) 1456 | -0.009776 | | 1 1 3 1 | 12 23 1 1 | 48 23 | (-) 1456 | 0.011723 | | 1 1 3 1 | 13 24 1 1 | 49 24 | (-) 1521 | 0.005037 | | 4 2 1 1 | 2 6 2 2 | 8 21 | (+) 6352 | -0.005475 | | 4 2 1 1 | 3 6 2 2 | 9 21 | (+) 6353 | 0.009481 | | 4 2 1 1 | 4 6 2 2 | 10 21 | (+) 6354 | -0.010797 | | 4 2 1 1 | 5 6 2 2 | 11 21 | (+) 6355 | -0.010477 | | 3 2 2 1 | 2 6 1 2 | 14 21 | (+) 6358 | -0.005278 | | 3 2 2 1 | 3 6 1 2 | 15 21 | (+) 6359 | -0.008280 | | 3 2 2 1 | 4 6 1 2 | 16 21 | (+) 6360 | 0.009629 | | 2 2 3 1 | 1 4 1 2 | 28 19 | (+) 6288 | 0.009253 | | 2 2 3 1 | 2 4 1 2 | 29 19 | (+) 6289 | -0.015133 | | 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.019171 | | 2 2 3 1 | 4 4 1 2 | 31 19 | (+) 6291 | 0.015634 | | 2 2 3 1 | 7 4 1 2 | 34 19 | (+) 6294 | 0.009540 | | 2 2 3 1 | 8 4 1 2 | 35 19 | (+) 6295 | 0.012211 | | 2 2 3 1 | 9 4 1 2 | 36 19 | (+) 6296 | -0.017537 | | 2 2 3 1 | 11 4 1 2 | 38 19 | (+) 6298 | -0.005378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.198454 Printed all double excitations greater than 0.004964 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5121 % Double Excitation Contribution (+/-): 0.3670 % / 1.1208 % ||T1||/||T2|| : 8.1369 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 | | -0.324488 | | 1 3 | 2 1 | 38 | | 0.783258 | | 1 3 | 3 1 | 39 | | 0.374550 | | 1 3 | 4 1 | 40 | | 0.226045 | | 1 3 | 6 1 | 42 | | -0.244034 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.026180 | | 1 1 3 1 | 26 23 1 2 | 62 51 | (-) 3262 | -0.026700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198507 Printed all double excitations greater than 0.024396 ******************************************************************************* -------------------------- 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 0.3470636076 9.4440811705 2 0.3484357593 9.4814193187 3 0.4287118175 11.6658419817 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.863927568820984 @@ 4 2 -106.862555417081083 @@ 4 3 -106.782279358866631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2888 % Double Excitation Contribution : 4.7112 % ||T1||/||T2|| : 4.4973 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 | | 0.581038 | | 2 3 | 2 1 | 29 | | -0.335783 | | 3 2 | 1 1 | 13 | | 0.581037 | | 3 2 | 2 1 | 14 | | -0.335782 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013417 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013417 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.014545 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.014415 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | 0.014415 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.014545 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.019077 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.026866 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.038371 | | 4 1 1 1 | 1 27 2 1 | 7 27 | 5195 | 0.009271 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.017610 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.022749 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.021172 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.010375 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.016592 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.020588 | | 4 1 1 1 | 3 3 1 2 | 3 31 | 5359 | -0.009246 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.022540 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.017775 | | 3 1 2 1 | 8 26 1 1 | 20 26 | 5166 | -0.009345 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.016388 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.013619 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.016049 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.018894 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.026873 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.032858 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.027096 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.015509 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.020670 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.029629 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.011327 | | 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.010816 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.010136 | | 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | 0.011483 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.012616 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.017898 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.018653 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.018027 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.013422 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.015567 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.008883 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.011728 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | 0.012529 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.017074 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | 0.010112 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.008883 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.011728 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.012529 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.017074 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | 0.010112 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.020313 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.032189 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.040188 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.033801 | | 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | -0.009448 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.013588 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.020301 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.022540 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.017775 | | 4 2 1 2 | 2 1 2 1 | 8 57 | 6456 | -0.009345 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.016388 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.013619 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.016049 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.032189 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.040188 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.033801 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.019077 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.026866 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.038371 | | 4 2 1 2 | 4 2 2 1 | 10 58 | 6500 | 0.009271 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.011327 | | 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | 0.010816 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.010136 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.013588 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.020301 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.022749 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.021172 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.010375 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.016592 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.020588 | | 4 2 1 2 | 6 6 1 1 | 6 62 | 6664 | -0.009246 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | -0.018894 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.017610 | | 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | -0.009448 | | 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | 0.011483 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.026873 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.032858 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.027096 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.015509 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.020670 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.029629 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.020313 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.012616 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.017898 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.018653 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.018027 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.013423 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.015567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.195232 Printed all double excitations greater than 0.008682 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5261 % Double Excitation Contribution : 4.4739 % ||T1||/||T2|| : 4.6208 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 | | 0.583070 | | 2 3 | 2 1 | 29 | | -0.334202 | | 3 2 | 1 1 | 13 | | -0.583068 | | 3 2 | 2 1 | 14 | | 0.334201 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | -0.013470 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013471 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | 0.014619 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014619 | | 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.008536 | | 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | 0.008536 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | 0.014619 | | 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | -0.008536 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.014619 | | 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | -0.008536 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | 0.019032 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.026748 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | -0.038334 | | 4 1 1 1 | 1 27 2 1 | 7 27 | 5195 | -0.009254 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | 0.017399 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.021347 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.020138 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.010130 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.016201 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.020220 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.022646 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.017829 | | 3 1 2 1 | 8 26 1 1 | 20 26 | 5166 | 0.009380 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.016453 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.013672 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.016114 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.018966 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | -0.026653 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.032768 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.027052 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | 0.015552 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.020762 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | -0.029800 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.011313 | | 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | -0.010771 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.010117 | | 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | -0.011461 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.012143 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.017210 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.018267 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.017608 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.013407 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.015635 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.008842 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.011747 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | 0.012533 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.017126 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | 0.010135 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.008842 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.011747 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.012533 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.017126 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.010135 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | 0.017399 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | -0.030533 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.039599 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.033316 | | 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | 0.009394 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.017210 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.022646 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.017829 | | 4 2 1 2 | 2 1 2 1 | 8 57 | 6456 | -0.009380 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.016453 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.013672 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.016114 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.030533 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.039599 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.033316 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.019032 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.026748 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.038334 | | 4 2 1 2 | 4 2 2 1 | 10 58 | 6500 | 0.009254 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.011313 | | 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | 0.010771 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.010117 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.017210 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.021347 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.020138 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.010130 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.016201 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.020220 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | -0.018966 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.017399 | | 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | -0.009394 | | 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | 0.011461 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.026653 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.032768 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.027052 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.015552 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.020762 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.029800 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.017399 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.012143 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.017210 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.018267 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.017608 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.013407 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.015635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.195475 Printed all double excitations greater than 0.008461 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3908 % Double Excitation Contribution : 4.6092 % ||T1||/||T2|| : 4.5492 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 | | 0.358867 | | 2 3 | 2 1 | 29 | | 0.563997 | | 3 2 | 1 1 | 13 | | 0.358826 | | 3 2 | 2 1 | 14 | | 0.563933 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | 89 | 0.013014 | | 3 2 1 1 | 2 10 1 2 | 2 25 | 1538 | 0.013015 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.008843 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.008956 | | 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.014154 | | 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | 0.013981 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | 0.008957 | | 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | 0.013983 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.008844 | | 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.014155 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.012285 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.015779 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.025027 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.010693 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.037927 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.034386 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.017948 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.027021 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.036350 | | 4 1 1 1 | 3 1 2 2 | 9 29 | 5281 | 0.008883 | | 4 1 1 1 | 4 5 1 2 | 4 33 | 5444 | -0.012559 | | 4 1 1 1 | 5 5 1 2 | 5 33 | 5445 | 0.010007 | | 4 1 1 1 | 6 5 1 2 | 6 33 | 5446 | 0.012177 | | 4 1 1 1 | 4 5 2 2 | 10 33 | 5450 | 0.009325 | | 4 1 1 1 | 5 5 2 2 | 11 33 | 5451 | -0.008896 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.015383 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.010562 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.009716 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.010285 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.010828 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.011390 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.013029 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.020561 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.014238 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.009923 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.011579 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.019572 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.020715 | | 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | -0.017745 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.016509 | | 3 1 2 1 | 13 28 1 1 | 25 28 | 5255 | 0.011666 | | 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | 0.015015 | | 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | -0.019048 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.012986 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.028869 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.030538 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.028473 | | 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.014398 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.021338 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.027813 | | 3 1 2 1 | 7 5 1 2 | 19 33 | 5459 | -0.012223 | | 3 1 2 1 | 9 5 1 2 | 21 33 | 5461 | 0.011328 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.010958 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.010957 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.012469 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.017222 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.025244 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.019143 | | 2 1 3 1 | 3 27 1 1 | 30 27 | 5218 | -0.008600 | | 2 1 3 1 | 5 27 1 1 | 32 27 | 5220 | 0.011192 | | 2 1 3 1 | 7 27 1 1 | 34 27 | 5222 | 0.012310 | | 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | 0.016450 | | 2 1 3 1 | 14 27 1 1 | 41 27 | 5229 | 0.010246 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.016478 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.033363 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.015385 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.010564 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.009717 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.010286 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.010830 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.017224 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.025247 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.019146 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.012286 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.015781 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.025030 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.020718 | | 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | -0.017747 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.016511 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.016480 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.033366 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.037932 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.034390 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.017950 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.027024 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.036354 | | 4 2 1 2 | 6 4 2 1 | 12 60 | 6586 | 0.008884 | | 4 2 1 2 | 1 8 2 1 | 7 64 | 6749 | -0.012559 | | 4 2 1 2 | 2 8 2 1 | 8 64 | 6750 | 0.010008 | | 4 2 1 2 | 3 8 2 1 | 9 64 | 6751 | 0.012178 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | -0.011391 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.010694 | | 3 2 2 2 | 6 2 1 1 | 18 58 | 6508 | -0.008601 | | 3 2 2 2 | 8 2 1 1 | 20 58 | 6510 | 0.011193 | | 3 2 2 2 | 10 2 1 1 | 22 58 | 6512 | 0.012311 | | 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | 0.016452 | | 3 2 2 2 | 1 3 1 1 | 13 59 | 6545 | 0.011667 | | 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | 0.015017 | | 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | -0.019050 | | 3 2 2 2 | 1 8 1 1 | 13 64 | 6755 | 0.009326 | | 3 2 2 2 | 2 8 1 1 | 14 64 | 6756 | -0.008897 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.013030 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.020563 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.014240 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.009924 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.011580 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.019574 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.012470 | | 2 2 3 2 | 2 2 1 1 | 29 58 | 6519 | 0.010247 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.012988 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.028872 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.030542 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.028477 | | 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.014400 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.021341 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.027816 | | 2 2 3 2 | 7 7 1 1 | 34 63 | 6734 | -0.012224 | | 2 2 3 2 | 9 7 1 1 | 36 63 | 6736 | 0.011329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.195336 Printed all double excitations greater than 0.008588 ******************************************************************************* -------------------------- 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 0.3433254423 9.3423605189 2 0.3479025447 9.4669098117 3 0.4267139784 11.6114780135 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.867665734100470 @@ 4 2 -106.863088631669996 @@ 4 3 -106.784277197998875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5882 % Double Excitation Contribution (+/-): 0.3168 % / 1.0950 % ||T1||/||T2|| : 8.3566 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 | | 0.575665 | | 2 3 | 2 1 | 29 | | -0.354692 | | 3 2 | 1 1 | 13 | | 0.575663 | | 3 2 | 2 1 | 14 | | -0.354692 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006637 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006637 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007095 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007207 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007207 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007095 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.009411 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.013265 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.018998 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.006770 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.011251 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.010523 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.005427 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.008660 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.010906 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.009518 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.011201 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.007722 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.008846 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.007085 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.008156 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.005388 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.006739 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.006561 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.007960 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.008007 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.009395 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.006814 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.012096 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.012200 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.015736 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.009958 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.013026 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.006387 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.007627 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.008196 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.010160 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.012016 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.014630 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.005100 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.006071 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.004882 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.005781 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.005407 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.005237 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.006129 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.007211 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.005622 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.008886 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.005444 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.008742 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.005562 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.006922 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.006627 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008191 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.005806 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.004825 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.006199 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.004983 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.008458 | | 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | -0.005014 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.005806 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.004825 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.006199 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | 0.004983 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.008458 | | 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | -0.005014 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.008489 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.014949 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.019467 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.016424 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.005003 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.008883 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.009518 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.011201 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.007722 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.008846 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.007085 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.008156 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.005388 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.006739 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.006561 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.007960 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.014949 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.019467 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.016424 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.009411 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.013265 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.018998 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.005100 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.006071 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.004882 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.005781 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.005407 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.008883 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.011251 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.010523 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.005427 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.008660 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.010906 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.008007 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.009395 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.006770 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.005003 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.005237 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.006129 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.012096 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.015736 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.013026 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.007627 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.010160 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.014631 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.008489 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.006814 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.007211 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.008886 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.008742 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.006922 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008191 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.012200 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.005622 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.009958 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.005444 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.006387 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.008196 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.005562 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.012016 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.006627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.198583 Printed all double excitations greater than 0.004753 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5084 % Double Excitation Contribution (+/-): 0.3311 % / 1.1605 % ||T1||/||T2|| : 8.1265 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 | | 0.590466 | | 2 3 | 2 1 | 29 | | -0.340963 | | 3 2 | 1 1 | 13 | | -0.590465 | | 3 2 | 2 1 | 14 | | 0.340962 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006832 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006832 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007314 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007314 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007314 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007314 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.009701 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.013680 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.019553 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.007064 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.011449 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.010605 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.005289 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.008470 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.010561 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.009732 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.011471 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.007896 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.009041 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.007230 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.008336 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.005530 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.006920 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.006727 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.008157 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.008184 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.009606 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.007321 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.012555 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.012907 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.016240 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.010514 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.013389 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.006767 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.007814 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.008598 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.010363 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.012527 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.014937 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.005774 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.005530 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.005172 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.005001 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.005853 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.007219 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.005702 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.008648 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.005608 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.008590 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.005684 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.006610 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.006568 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.007726 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.005960 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.004951 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.006368 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.005107 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.008672 | | 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | -0.005135 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.005960 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.004951 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.006368 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | -0.005107 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.008672 | | 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | 0.005135 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.010210 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.016234 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.020346 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.017130 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.006721 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.010049 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.009732 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.011471 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.007896 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.009041 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.007230 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.008336 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.005530 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.006920 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.006727 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.008157 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.016234 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.020346 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.017130 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.009701 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.013680 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.019553 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.005774 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.005530 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.005172 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.006721 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.010049 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.011449 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.010605 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.005289 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.008470 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.010561 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.008184 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.009606 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.007064 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.005001 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.005853 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.012555 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.016240 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.013389 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.007814 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.010363 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.014937 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.010210 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.007321 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.007219 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.008648 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.008590 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.006610 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.007726 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.012907 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.005702 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.010514 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.005608 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.006767 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.008598 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.005684 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.012527 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.006568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.198503 Printed all double excitations greater than 0.004885 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5016 % Double Excitation Contribution (+/-): 0.3624 % / 1.1360 % ||T1||/||T2|| : 8.1079 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 | | 0.386774 | | 2 3 | 2 1 | 29 | | 0.554990 | | 3 2 | 1 1 | 13 | | 0.386779 | | 3 2 | 2 1 | 14 | | 0.555000 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | -0.006391 | | 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | 0.006391 | | 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.006825 | | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.006971 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.006970 | | 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.006825 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.006624 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.008617 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.013447 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.018522 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.015907 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.008802 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.013130 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.017876 | | 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | -0.005106 | | 4 1 1 1 | 6 5 1 2 | 6 33 | (-) 5446 | -0.005104 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.007084 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.008206 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.005058 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.005694 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.005233 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.005472 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.005796 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.005192 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.006135 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.013434 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.009054 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.009974 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.011153 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.008606 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.008438 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.005364 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.005207 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.006407 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.008768 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.010530 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.008691 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.010254 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.007438 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.008772 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.007081 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.008159 | | 3 1 2 1 | 13 28 1 1 | 25 28 | (-) 5255 | -0.005755 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.006033 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.007410 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.007990 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.009412 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.008546 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.010812 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.012095 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.014858 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.007761 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.012818 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.005987 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.007034 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.008182 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.010283 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.011080 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.013652 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.005891 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.005891 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.005729 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.010911 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.013653 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.010930 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.005517 | | 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | -0.006026 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.008100 | | 2 1 3 1 | 14 27 1 1 | 41 27 | (-) 5229 | -0.005037 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.009768 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.013678 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.007084 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.008206 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.005058 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.005694 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.005233 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.005472 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.005796 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.010911 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.013653 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.010930 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.006624 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.008617 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.013447 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.008691 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.010254 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.007438 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.008772 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.007081 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.008159 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.009768 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.013678 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.018522 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.015907 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.008802 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.013130 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.017876 | | 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | -0.005106 | | 4 2 1 2 | 3 8 2 1 | 9 64 | (-) 6751 | -0.005104 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.005192 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.006134 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.005517 | | 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | -0.006026 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.008100 | | 3 2 2 2 | 1 3 1 1 | 13 59 | (-) 6545 | -0.005755 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.006032 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.007410 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.007989 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.009412 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.009054 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.011153 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.008438 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.005364 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.006407 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.010530 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.005729 | | 2 2 3 2 | 2 2 1 1 | 29 58 | (-) 6519 | -0.005037 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013434 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.008545 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.010812 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.014858 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.012818 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.007034 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.010283 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.013652 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.009974 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.012095 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.008606 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.007760 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.005987 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.005207 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.008182 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.008768 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.011080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.198496 Printed all double excitations greater than 0.004896 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 : -107.2109911763786982 Iter. 1: Coupled cluster CC3 energy : -107.2194541300436725 Iter. 2: Coupled cluster CC3 energy : -107.2189533226249836 Iter. 3: Coupled cluster CC3 energy : -107.2190500354980855 Iter. 4: Coupled cluster CC3 energy : -107.2191020483836894 Iter. 5: Coupled cluster CC3 energy : -107.2191054885040558 Iter. 6: Coupled cluster CC3 energy : -107.2191011834331960 Iter. 7: Coupled cluster CC3 energy : -107.2191015225152313 Iter. 8: Coupled cluster CC3 energy : -107.2191018479408910 Iter. 9: Coupled cluster CC3 energy : -107.2191017750371884 Iter. 10: Coupled cluster CC3 energy : -107.2191017970424127 Iter. 11: Coupled cluster CC3 energy : -107.2191018011371852 CC3 energy converged to within 0.10D-07 is -107.219101801137 Final 2-norm of the CC vector function: 3.18553955D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9376722459 Total RSTAR energy: -107.2109911764 Total CC3 energy: -107.2191018011 +--------------------------------------------+ ! 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= 0.360380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2763992255 7.5212055214 2 0.3471257382 9.4457718325 3 0.3585892149 9.7577089011 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.942702575600933 @@ 1 2 -106.871976062892671 @@ 1 3 -106.860512586204493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4983 % Double Excitation Contribution : 8.5017 % ||T1||/||T2|| : 3.2806 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 | | 0.819866 | | 1 1 | 2 2 | 30 | | 0.328937 | | 1 1 | 3 2 | 31 | | -0.270618 | | 1 1 | 4 2 | 32 | | 0.213827 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.061278 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.068025 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.074054 | | 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.064192 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.068025 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.074054 | | 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.064192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.191310 Printed all double excitations greater than 0.058315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7207 % Double Excitation Contribution : 7.2793 % ||T1||/||T2|| : 3.5690 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 | | -0.571972 | | 2 2 | 2 1 | 58 | | 0.332886 | | 3 3 | 1 1 | 72 | | 0.571972 | | 3 3 | 2 1 | 73 | | -0.332886 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.063456 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.060419 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.063456 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.060419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.192583 Printed all double excitations greater than 0.053960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0071 % Double Excitation Contribution : 7.9929 % ||T1||/||T2|| : 3.3928 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 | | 0.215410 | | 1 1 | 2 2 | 30 | | -0.621975 | | 1 1 | 3 2 | 31 | | -0.287669 | | 1 1 | 6 2 | 34 | | 0.192420 | | 2 2 | 1 1 | 57 | | 0.373508 | | 3 3 | 1 1 | 72 | | 0.373508 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 16 2 2 1 | 44 2 | 948 | -0.014810 | | 1 1 1 1 | 2 4 2 1 | 30 4 | 439 | 0.013139 | | 1 1 1 1 | 2 6 2 1 | 30 6 | 441 | -0.018144 | | 1 1 1 1 | 2 8 2 1 | 30 8 | 443 | -0.016449 | | 1 1 1 1 | 2 13 2 1 | 30 13 | 448 | -0.018970 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.016932 | | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.013061 | | 1 1 1 1 | 12 1 2 2 | 40 29 | 809 | 0.012166 | | 1 1 1 1 | 15 1 2 2 | 43 29 | 932 | -0.011460 | | 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.015583 | | 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.015611 | | 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | -0.013749 | | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.053926 | | 1 1 1 1 | 8 2 2 2 | 36 30 | 660 | 0.032399 | | 1 1 1 1 | 10 2 2 2 | 38 30 | 733 | 0.018939 | | 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | -0.030020 | | 1 1 1 1 | 13 2 2 2 | 41 30 | 850 | -0.027619 | | 1 1 1 1 | 14 2 2 2 | 42 30 | 891 | -0.025588 | | 1 1 1 1 | 15 2 2 2 | 43 30 | 933 | 0.029656 | | 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | -0.025337 | | 1 1 1 1 | 8 3 2 2 | 36 31 | 661 | 0.015753 | | 1 1 1 1 | 12 3 2 2 | 40 31 | 811 | -0.014921 | | 1 1 1 1 | 13 3 2 2 | 41 31 | 851 | -0.011678 | | 1 1 1 1 | 14 3 2 2 | 42 31 | 892 | -0.011792 | | 1 1 1 1 | 15 3 2 2 | 43 31 | 934 | 0.014414 | | 1 1 1 1 | 6 6 2 2 | 34 34 | 595 | 0.014487 | | 2 1 2 1 | 10 2 1 1 | 66 2 | 2147 | -0.015516 | | 2 1 2 1 | 1 13 1 1 | 57 13 | 1609 | 0.011684 | | 2 1 2 1 | 1 1 1 2 | 57 29 | 1625 | -0.012491 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.019309 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.020053 | | 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.017841 | | 2 1 2 1 | 9 1 1 2 | 65 29 | 2109 | 0.012117 | | 2 1 2 1 | 1 2 1 2 | 57 30 | 1626 | 0.022795 | | 2 1 2 1 | 2 2 1 2 | 58 30 | 1683 | -0.043219 | | 2 1 2 1 | 3 2 1 2 | 59 30 | 1741 | 0.055636 | | 2 1 2 1 | 4 2 1 2 | 60 30 | 1800 | 0.040963 | | 2 1 2 1 | 7 2 1 2 | 63 30 | 1983 | 0.023868 | | 2 1 2 1 | 8 2 1 2 | 64 30 | 2046 | 0.026292 | | 2 1 2 1 | 9 2 1 2 | 65 30 | 2110 | -0.038116 | | 2 1 2 1 | 2 3 1 2 | 58 31 | 1684 | -0.020901 | | 2 1 2 1 | 3 3 1 2 | 59 31 | 1742 | 0.025065 | | 2 1 2 1 | 4 3 1 2 | 60 31 | 1801 | 0.020253 | | 2 1 2 1 | 8 3 1 2 | 64 31 | 2047 | 0.012973 | | 2 1 2 1 | 9 3 1 2 | 65 31 | 2111 | -0.017048 | | 2 1 2 1 | 1 4 1 2 | 57 32 | 1628 | 0.015541 | | 2 1 2 1 | 2 4 1 2 | 58 32 | 1685 | -0.014717 | | 2 1 2 1 | 3 4 1 2 | 59 32 | 1743 | 0.012092 | | 2 1 2 1 | 1 6 1 2 | 57 34 | 1630 | 0.016592 | | 2 1 2 1 | 3 6 1 2 | 59 34 | 1745 | -0.012556 | | 2 1 2 1 | 9 6 1 2 | 65 34 | 2114 | 0.012758 | | 2 1 2 1 | 1 8 1 2 | 57 36 | 1632 | -0.016571 | | 2 1 2 1 | 1 12 1 2 | 57 40 | 1636 | 0.013181 | | 2 1 2 1 | 1 14 1 2 | 57 42 | 1638 | 0.011987 | | 2 1 2 1 | 1 15 1 2 | 57 43 | 1639 | -0.013064 | | 3 1 3 1 | 10 2 1 1 | 81 2 | 3242 | -0.015516 | | 3 1 3 1 | 1 13 1 1 | 72 13 | 2569 | 0.011684 | | 3 1 3 1 | 1 1 1 2 | 72 29 | 2585 | -0.012491 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.019309 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.020053 | | 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.017841 | | 3 1 3 1 | 9 1 1 2 | 80 29 | 3189 | 0.012117 | | 3 1 3 1 | 1 2 1 2 | 72 30 | 2586 | 0.022795 | | 3 1 3 1 | 2 2 1 2 | 73 30 | 2658 | -0.043219 | | 3 1 3 1 | 3 2 1 2 | 74 30 | 2731 | 0.055636 | | 3 1 3 1 | 4 2 1 2 | 75 30 | 2805 | 0.040963 | | 3 1 3 1 | 7 2 1 2 | 78 30 | 3033 | 0.023868 | | 3 1 3 1 | 8 2 1 2 | 79 30 | 3111 | 0.026292 | | 3 1 3 1 | 9 2 1 2 | 80 30 | 3190 | -0.038116 | | 3 1 3 1 | 2 3 1 2 | 73 31 | 2659 | -0.020901 | | 3 1 3 1 | 3 3 1 2 | 74 31 | 2732 | 0.025065 | | 3 1 3 1 | 4 3 1 2 | 75 31 | 2806 | 0.020253 | | 3 1 3 1 | 8 3 1 2 | 79 31 | 3112 | 0.012973 | | 3 1 3 1 | 9 3 1 2 | 80 31 | 3191 | -0.017048 | | 3 1 3 1 | 1 4 1 2 | 72 32 | 2588 | 0.015541 | | 3 1 3 1 | 2 4 1 2 | 73 32 | 2660 | -0.014717 | | 3 1 3 1 | 3 4 1 2 | 74 32 | 2733 | 0.012092 | | 3 1 3 1 | 1 6 1 2 | 72 34 | 2590 | 0.016592 | | 3 1 3 1 | 3 6 1 2 | 74 34 | 2735 | -0.012556 | | 3 1 3 1 | 9 6 1 2 | 80 34 | 3194 | 0.012758 | | 3 1 3 1 | 1 8 1 2 | 72 36 | 2592 | -0.016571 | | 3 1 3 1 | 1 12 1 2 | 72 40 | 2596 | 0.013181 | | 3 1 3 1 | 1 14 1 2 | 72 42 | 2598 | 0.011987 | | 3 1 3 1 | 1 15 1 2 | 72 43 | 2599 | -0.013064 | | 2 2 2 2 | 1 1 1 1 | 57 57 | 1653 | -0.019664 | | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.039676 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.038429 | | 2 2 2 2 | 4 1 1 1 | 60 57 | 1827 | -0.031176 | | 2 2 2 2 | 7 1 1 1 | 63 57 | 2010 | -0.014174 | | 2 2 2 2 | 8 1 1 1 | 64 57 | 2073 | -0.020079 | | 2 2 2 2 | 9 1 1 1 | 65 57 | 2137 | 0.026867 | | 2 2 2 2 | 2 2 1 1 | 58 58 | 1711 | -0.014050 | | 2 2 2 2 | 3 2 1 1 | 59 58 | 1769 | 0.017945 | | 2 2 2 2 | 4 2 1 1 | 60 58 | 1828 | 0.016459 | | 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.036095 | | 3 2 3 2 | 2 1 1 1 | 73 57 | 2685 | 0.035593 | | 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | -0.033325 | | 3 2 3 2 | 4 1 1 1 | 75 57 | 2832 | -0.026461 | | 3 2 3 2 | 7 1 1 1 | 78 57 | 3060 | -0.011627 | | 3 2 3 2 | 8 1 1 1 | 79 57 | 3138 | -0.015697 | | 3 2 3 2 | 9 1 1 1 | 80 57 | 3217 | 0.020831 | | 3 2 3 2 | 1 2 1 1 | 72 58 | 2614 | 0.035593 | | 3 2 3 2 | 2 2 1 1 | 73 58 | 2686 | -0.024928 | | 3 2 3 2 | 3 2 1 1 | 74 58 | 2759 | 0.014959 | | 3 2 3 2 | 4 2 1 1 | 75 58 | 2833 | 0.013919 | | 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | -0.033325 | | 3 2 3 2 | 2 3 1 1 | 73 59 | 2687 | 0.014959 | | 3 2 3 2 | 1 4 1 1 | 72 60 | 2616 | -0.026461 | | 3 2 3 2 | 2 4 1 1 | 73 60 | 2688 | 0.013919 | | 3 2 3 2 | 1 7 1 1 | 72 63 | 2619 | -0.011627 | | 3 2 3 2 | 1 8 1 1 | 72 64 | 2620 | -0.015697 | | 3 2 3 2 | 1 9 1 1 | 72 65 | 2621 | 0.020831 | | 3 3 3 3 | 1 1 1 1 | 72 72 | 2628 | -0.019664 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.039676 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.038429 | | 3 3 3 3 | 4 1 1 1 | 75 72 | 2847 | -0.031176 | | 3 3 3 3 | 7 1 1 1 | 78 72 | 3075 | -0.014174 | | 3 3 3 3 | 8 1 1 1 | 79 72 | 3153 | -0.020079 | | 3 3 3 3 | 9 1 1 1 | 80 72 | 3232 | 0.026867 | | 3 3 3 3 | 2 2 1 1 | 73 73 | 2701 | -0.014050 | | 3 3 3 3 | 3 2 1 1 | 74 73 | 2774 | 0.017945 | | 3 3 3 3 | 4 2 1 1 | 75 73 | 2848 | 0.016459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.191841 Printed all double excitations greater than 0.011309 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= 0.358589 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276403 7.521310 2 0.347127 9.445805 3 0.358591 9.757764 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.860510574768043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5041 % Double Excitation Contribution : 8.4959 % ||T1||/||T2|| : 3.2818 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 | | 0.819892 | | 1 1 | 2 2 | 30 | | 0.328963 | | 1 1 | 3 2 | 31 | | -0.270614 | | 1 1 | 4 2 | 32 | | 0.213830 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.061249 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.067985 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.074021 | | 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.064166 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.067985 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.074021 | | 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.064166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.191316 Printed all double excitations greater than 0.058296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7243 % Double Excitation Contribution : 7.2757 % ||T1||/||T2|| : 3.5699 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 | | -0.571998 | | 2 2 | 2 1 | 58 | | 0.332866 | | 3 3 | 1 1 | 72 | | 0.571998 | | 3 3 | 2 1 | 73 | | -0.332866 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.063431 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.060402 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.063431 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.060402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.192587 Printed all double excitations greater than 0.053947 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0119 % Double Excitation Contribution : 7.9881 % ||T1||/||T2|| : 3.3939 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 | | 0.215427 | | 1 1 | 2 2 | 30 | | -0.621988 | | 1 1 | 3 2 | 31 | | -0.287700 | | 1 1 | 6 2 | 34 | | 0.192414 | | 2 2 | 1 1 | 57 | | 0.373513 | | 3 3 | 1 1 | 72 | | 0.373513 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 16 2 2 1 | 44 2 | 948 | -0.014809 | | 1 1 1 1 | 2 4 2 1 | 30 4 | 439 | 0.013136 | | 1 1 1 1 | 2 6 2 1 | 30 6 | 441 | -0.018140 | | 1 1 1 1 | 2 8 2 1 | 30 8 | 443 | -0.016446 | | 1 1 1 1 | 2 13 2 1 | 30 13 | 448 | -0.018966 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.016924 | | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.013055 | | 1 1 1 1 | 12 1 2 2 | 40 29 | 809 | 0.012164 | | 1 1 1 1 | 15 1 2 2 | 43 29 | 932 | -0.011459 | | 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.015573 | | 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.015603 | | 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | -0.013742 | | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.053904 | | 1 1 1 1 | 8 2 2 2 | 36 30 | 660 | 0.032388 | | 1 1 1 1 | 10 2 2 2 | 38 30 | 733 | 0.018934 | | 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | -0.030013 | | 1 1 1 1 | 13 2 2 2 | 41 30 | 850 | -0.027615 | | 1 1 1 1 | 14 2 2 2 | 42 30 | 891 | -0.025583 | | 1 1 1 1 | 15 2 2 2 | 43 30 | 933 | 0.029653 | | 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | -0.025328 | | 1 1 1 1 | 8 3 2 2 | 36 31 | 661 | 0.015748 | | 1 1 1 1 | 12 3 2 2 | 40 31 | 811 | -0.014919 | | 1 1 1 1 | 13 3 2 2 | 41 31 | 851 | -0.011677 | | 1 1 1 1 | 14 3 2 2 | 42 31 | 892 | -0.011791 | | 1 1 1 1 | 15 3 2 2 | 43 31 | 934 | 0.014412 | | 1 1 1 1 | 6 6 2 2 | 34 34 | 595 | 0.014483 | | 2 1 2 1 | 10 2 1 1 | 66 2 | 2147 | -0.015515 | | 2 1 2 1 | 1 13 1 1 | 57 13 | 1609 | 0.011683 | | 2 1 2 1 | 1 1 1 2 | 57 29 | 1625 | -0.012482 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.019297 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.020043 | | 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.017834 | | 2 1 2 1 | 9 1 1 2 | 65 29 | 2109 | 0.012116 | | 2 1 2 1 | 1 2 1 2 | 57 30 | 1626 | 0.022780 | | 2 1 2 1 | 2 2 1 2 | 58 30 | 1683 | -0.043195 | | 2 1 2 1 | 3 2 1 2 | 59 30 | 1741 | 0.055612 | | 2 1 2 1 | 4 2 1 2 | 60 30 | 1800 | 0.040947 | | 2 1 2 1 | 7 2 1 2 | 63 30 | 1983 | 0.023864 | | 2 1 2 1 | 8 2 1 2 | 64 30 | 2046 | 0.026286 | | 2 1 2 1 | 9 2 1 2 | 65 30 | 2110 | -0.038111 | | 2 1 2 1 | 2 3 1 2 | 58 31 | 1684 | -0.020892 | | 2 1 2 1 | 3 3 1 2 | 59 31 | 1742 | 0.025057 | | 2 1 2 1 | 4 3 1 2 | 60 31 | 1801 | 0.020247 | | 2 1 2 1 | 8 3 1 2 | 64 31 | 2047 | 0.012971 | | 2 1 2 1 | 9 3 1 2 | 65 31 | 2111 | -0.017046 | | 2 1 2 1 | 1 4 1 2 | 57 32 | 1628 | 0.015533 | | 2 1 2 1 | 2 4 1 2 | 58 32 | 1685 | -0.014709 | | 2 1 2 1 | 3 4 1 2 | 59 32 | 1743 | 0.012086 | | 2 1 2 1 | 1 6 1 2 | 57 34 | 1630 | 0.016584 | | 2 1 2 1 | 3 6 1 2 | 59 34 | 1745 | -0.012553 | | 2 1 2 1 | 9 6 1 2 | 65 34 | 2114 | 0.012758 | | 2 1 2 1 | 1 8 1 2 | 57 36 | 1632 | -0.016568 | | 2 1 2 1 | 1 12 1 2 | 57 40 | 1636 | 0.013178 | | 2 1 2 1 | 1 14 1 2 | 57 42 | 1638 | 0.011987 | | 2 1 2 1 | 1 15 1 2 | 57 43 | 1639 | -0.013065 | | 3 1 3 1 | 10 2 1 1 | 81 2 | 3242 | -0.015515 | | 3 1 3 1 | 1 13 1 1 | 72 13 | 2569 | 0.011683 | | 3 1 3 1 | 1 1 1 2 | 72 29 | 2585 | -0.012482 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.019297 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.020043 | | 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.017834 | | 3 1 3 1 | 9 1 1 2 | 80 29 | 3189 | 0.012116 | | 3 1 3 1 | 1 2 1 2 | 72 30 | 2586 | 0.022780 | | 3 1 3 1 | 2 2 1 2 | 73 30 | 2658 | -0.043195 | | 3 1 3 1 | 3 2 1 2 | 74 30 | 2731 | 0.055612 | | 3 1 3 1 | 4 2 1 2 | 75 30 | 2805 | 0.040947 | | 3 1 3 1 | 7 2 1 2 | 78 30 | 3033 | 0.023864 | | 3 1 3 1 | 8 2 1 2 | 79 30 | 3111 | 0.026286 | | 3 1 3 1 | 9 2 1 2 | 80 30 | 3190 | -0.038111 | | 3 1 3 1 | 2 3 1 2 | 73 31 | 2659 | -0.020892 | | 3 1 3 1 | 3 3 1 2 | 74 31 | 2732 | 0.025057 | | 3 1 3 1 | 4 3 1 2 | 75 31 | 2806 | 0.020247 | | 3 1 3 1 | 8 3 1 2 | 79 31 | 3112 | 0.012971 | | 3 1 3 1 | 9 3 1 2 | 80 31 | 3191 | -0.017046 | | 3 1 3 1 | 1 4 1 2 | 72 32 | 2588 | 0.015533 | | 3 1 3 1 | 2 4 1 2 | 73 32 | 2660 | -0.014709 | | 3 1 3 1 | 3 4 1 2 | 74 32 | 2733 | 0.012086 | | 3 1 3 1 | 1 6 1 2 | 72 34 | 2590 | 0.016584 | | 3 1 3 1 | 3 6 1 2 | 74 34 | 2735 | -0.012553 | | 3 1 3 1 | 9 6 1 2 | 80 34 | 3194 | 0.012758 | | 3 1 3 1 | 1 8 1 2 | 72 36 | 2592 | -0.016568 | | 3 1 3 1 | 1 12 1 2 | 72 40 | 2596 | 0.013178 | | 3 1 3 1 | 1 14 1 2 | 72 42 | 2598 | 0.011987 | | 3 1 3 1 | 1 15 1 2 | 72 43 | 2599 | -0.013065 | | 2 2 2 2 | 1 1 1 1 | 57 57 | 1653 | -0.019655 | | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.039660 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.038417 | | 2 2 2 2 | 4 1 1 1 | 60 57 | 1827 | -0.031168 | | 2 2 2 2 | 7 1 1 1 | 63 57 | 2010 | -0.014173 | | 2 2 2 2 | 8 1 1 1 | 64 57 | 2073 | -0.020077 | | 2 2 2 2 | 9 1 1 1 | 65 57 | 2137 | 0.026866 | | 2 2 2 2 | 2 2 1 1 | 58 58 | 1711 | -0.014045 | | 2 2 2 2 | 3 2 1 1 | 59 58 | 1769 | 0.017941 | | 2 2 2 2 | 4 2 1 1 | 60 58 | 1828 | 0.016455 | | 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.036075 | | 3 2 3 2 | 2 1 1 1 | 73 57 | 2685 | 0.035576 | | 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | -0.033313 | | 3 2 3 2 | 4 1 1 1 | 75 57 | 2832 | -0.026451 | | 3 2 3 2 | 7 1 1 1 | 78 57 | 3060 | -0.011626 | | 3 2 3 2 | 8 1 1 1 | 79 57 | 3138 | -0.015695 | | 3 2 3 2 | 9 1 1 1 | 80 57 | 3217 | 0.020830 | | 3 2 3 2 | 1 2 1 1 | 72 58 | 2614 | 0.035576 | | 3 2 3 2 | 2 2 1 1 | 73 58 | 2686 | -0.024917 | | 3 2 3 2 | 3 2 1 1 | 74 58 | 2759 | 0.014954 | | 3 2 3 2 | 4 2 1 1 | 75 58 | 2833 | 0.013915 | | 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | -0.033313 | | 3 2 3 2 | 2 3 1 1 | 73 59 | 2687 | 0.014954 | | 3 2 3 2 | 1 4 1 1 | 72 60 | 2616 | -0.026451 | | 3 2 3 2 | 2 4 1 1 | 73 60 | 2688 | 0.013915 | | 3 2 3 2 | 1 7 1 1 | 72 63 | 2619 | -0.011626 | | 3 2 3 2 | 1 8 1 1 | 72 64 | 2620 | -0.015695 | | 3 2 3 2 | 1 9 1 1 | 72 65 | 2621 | 0.020830 | | 3 3 3 3 | 1 1 1 1 | 72 72 | 2628 | -0.019655 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.039660 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.038417 | | 3 3 3 3 | 4 1 1 1 | 75 72 | 2847 | -0.031168 | | 3 3 3 3 | 7 1 1 1 | 78 72 | 3075 | -0.014173 | | 3 3 3 3 | 8 1 1 1 | 79 72 | 3153 | -0.020077 | | 3 3 3 3 | 9 1 1 1 | 80 72 | 3232 | 0.026866 | | 3 3 3 3 | 2 2 1 1 | 73 73 | 2701 | -0.014045 | | 3 3 3 3 | 3 2 1 1 | 74 73 | 2774 | 0.017941 | | 3 3 3 3 | 4 2 1 1 | 75 73 | 2848 | 0.016455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.191846 Printed all double excitations greater than 0.011305 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= 0.347127 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276420 7.521779 2 0.347125 9.445743 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.871977118391598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5412 % Double Excitation Contribution : 8.4588 % ||T1||/||T2|| : 3.2897 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 | | 0.820069 | | 1 1 | 2 2 | 30 | | 0.329017 | | 1 1 | 3 2 | 31 | | -0.270657 | | 1 1 | 4 2 | 32 | | 0.213869 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.061073 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.067696 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.073777 | | 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.063988 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.067696 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.073777 | | 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.063988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.191354 Printed all double excitations greater than 0.058168 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7451 % Double Excitation Contribution : 7.2549 % ||T1||/||T2|| : 3.5755 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 | | -0.572096 | | 2 2 | 2 1 | 58 | | 0.332858 | | 3 3 | 1 1 | 72 | | 0.572096 | | 3 3 | 2 1 | 73 | | -0.332858 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.063272 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.060293 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.063272 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.060293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.192609 Printed all double excitations greater than 0.053870 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.276420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276552 7.525363 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.276552 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276552 7.525372 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.942549466503422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7540 % Double Excitation Contribution : 8.2460 % ||T1||/||T2|| : 3.3357 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 | | 0.820904 | | 1 1 | 2 2 | 30 | | 0.329654 | | 1 1 | 3 2 | 31 | | -0.270719 | | 1 1 | 4 2 | 32 | | 0.214406 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.060043 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.066025 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.072374 | | 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.062935 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.066025 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.072374 | | 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.062935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.191577 Printed all double excitations greater than 0.057432 -------------------------- 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= 0.343327 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2750789198 7.4852781758 2 0.3383071995 9.2058071875 3 0.3441229896 9.3640628864 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.944022881299333 @@ 1 2 -106.880794601603569 @@ 1 3 -106.874978811504519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6217 % Double Excitation Contribution (+/-): 1.1758 % / 2.2025 % ||T1||/||T2|| : 5.3480 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 | | 0.835120 | | 1 1 | 2 2 | 30 | | 0.345883 | | 1 1 | 3 2 | 31 | | -0.274764 | | 1 1 | 4 2 | 32 | | 0.230006 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.037592 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.037592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.196593 Printed all double excitations greater than 0.036760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7633 % Double Excitation Contribution (+/-): 0.9558 % / 1.2809 % ||T1||/||T2|| : 6.6113 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 | | 0.552045 | | 2 2 | 2 1 | 58 | | -0.365278 | | 3 3 | 1 1 | 72 | | 0.552045 | | 3 3 | 2 1 | 73 | | -0.365278 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.006540 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.006668 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.008585 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | -0.006329 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.006325 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.006636 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.015577 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.016180 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.009148 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.008415 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.011184 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.011692 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.007402 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.007669 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.008829 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.009679 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (+) 1693 | -0.006312 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.006634 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | 0.006225 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | -0.007492 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.007398 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.008714 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.008629 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.009778 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | 0.006164 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.006788 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.006540 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | -0.006668 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.008585 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | -0.006329 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.006325 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.006636 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.015577 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.016180 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.009148 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.008415 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.011184 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.011692 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.007402 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.007669 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.008829 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.009679 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (+) 2668 | -0.006312 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.006634 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | 0.006225 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | -0.007492 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.007398 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.008714 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.008629 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.009778 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.006164 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.006788 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.013677 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.023323 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.019316 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.010338 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.014645 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.019775 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.011150 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.010301 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.006324 | | 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.009893 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.011963 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.024190 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.025805 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.012134 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.023256 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.020271 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.018466 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.016357 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.007574 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.008517 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.010186 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.011532 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.013008 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.015388 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.025805 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.012134 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.023477 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.015750 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.009538 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.014719 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.008736 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.007602 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.007893 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007636 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009080 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.023256 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.020271 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.015750 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.009538 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.009344 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.018466 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.016357 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.014719 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.008736 | | 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.007608 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.007574 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.008517 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.010186 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.011532 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | 0.007602 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | -0.007893 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.013008 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.015388 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007636 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009080 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.013677 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.023323 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.019316 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.010338 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.014645 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.019775 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.011150 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.010301 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.006324 | | 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.009893 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.011963 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006721 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007341 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007341 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006721 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007341 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.197751 Printed all double excitations greater than 0.005982 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5854 % Double Excitation Contribution (+/-): 0.5742 % / 1.8404 % ||T1||/||T2|| : 6.3572 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 | | 0.573585 | | 2 2 | 2 1 | 58 | | -0.352207 | | 3 3 | 1 1 | 72 | | -0.573585 | | 3 3 | 2 1 | 73 | | 0.352207 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007038 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.007162 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.009062 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.006491 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.006842 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.015790 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.017566 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.008046 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.009034 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.011319 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.012343 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.006812 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.007692 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.009109 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.010180 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.006585 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | 0.006472 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | -0.007897 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.007612 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.009116 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.008818 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.010233 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.006667 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | 0.007038 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.007162 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.009062 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.006491 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.006842 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.015790 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.017566 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | 0.008046 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | -0.009034 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.011319 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.012343 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.006812 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.007692 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.009109 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.010180 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | -0.006585 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | -0.006472 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | 0.007897 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.007612 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.009116 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.008818 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.010233 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | 0.006667 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.014894 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.024931 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.020526 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.010882 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.015375 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.020709 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.011393 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.010386 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.006278 | | 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.009793 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.011713 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.026997 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.012234 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.028639 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.019825 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.026413 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.015625 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.021281 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.007976 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.009047 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.010337 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.012516 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.013561 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.016182 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | -0.012234 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.028639 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | -0.024943 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.008845 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.016792 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.008090 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.015722 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.006966 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.008519 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007402 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.008865 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.019825 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.026413 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.008845 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.016792 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (-) 2760 | -0.009370 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.015625 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.021281 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.008090 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | 0.015722 | | 3 2 3 2 | 4 4 1 1 | 75 60 | (-) 2835 | -0.007740 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | 0.007976 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | -0.009047 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | 0.010337 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | -0.012516 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | -0.006966 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | 0.008519 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | -0.013561 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | 0.016182 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.007402 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.008865 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.014894 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.024931 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.020526 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | 0.010882 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | 0.015375 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | -0.020709 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.011393 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | -0.010386 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.006278 | | 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | -0.009793 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.011713 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.007005 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007641 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007531 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.007005 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007531 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | -0.007641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.197571 Printed all double excitations greater than 0.006216 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= 0.344123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275088 7.485534 2 0.338313 9.205975 3 0.344129 9.364234 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.874972514570572 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6217 % Double Excitation Contribution (+/-): 1.1758 % / 2.2025 % ||T1||/||T2|| : 5.3480 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 | | 0.835120 | | 1 1 | 2 2 | 30 | | 0.345883 | | 1 1 | 3 2 | 31 | | -0.274765 | | 1 1 | 4 2 | 32 | | 0.230006 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.037592 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.037592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.196593 Printed all double excitations greater than 0.036760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7633 % Double Excitation Contribution (+/-): 0.9558 % / 1.2809 % ||T1||/||T2|| : 6.6113 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 | | 0.552045 | | 2 2 | 2 1 | 58 | | -0.365278 | | 3 3 | 1 1 | 72 | | 0.552045 | | 3 3 | 2 1 | 73 | | -0.365278 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.006540 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.006668 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.008585 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | -0.006329 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.006325 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.006636 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.015577 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.016180 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.009148 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.008415 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.011184 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.011692 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.007402 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.007670 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.008829 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.009679 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (+) 1693 | -0.006312 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.006634 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | 0.006225 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | -0.007492 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.007398 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.008714 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.008629 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.009778 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | 0.006164 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.006788 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.006540 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | -0.006668 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.008585 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | -0.006329 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.006325 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.006636 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.015577 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.016180 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.009148 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.008415 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.011184 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.011692 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.007402 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.007670 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.008829 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.009679 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (+) 2668 | -0.006312 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.006634 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | 0.006225 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | -0.007492 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.007398 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.008714 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.008629 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.009778 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.006164 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.006788 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.013677 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.023323 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.019316 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.010338 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.014645 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.019775 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.011150 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.010301 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.006324 | | 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.009893 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.011963 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.024190 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.025805 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.012134 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.023256 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.020271 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.018466 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.016357 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.007574 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.008517 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.010186 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.011532 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.013008 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.015388 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.025805 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.012134 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.023477 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.015750 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.009538 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.014719 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.008736 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.007602 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.007893 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007636 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009080 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.023256 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.020271 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.015750 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.009538 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.009344 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.018466 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.016357 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.014719 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.008736 | | 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.007608 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.007574 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.008517 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.010186 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.011532 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | 0.007602 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | -0.007893 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.013008 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.015388 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007636 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009080 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.013677 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.023323 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.019316 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.010338 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.014645 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.019775 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.011150 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.010301 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.006324 | | 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.009893 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.011963 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006721 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007341 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007341 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006721 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007341 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.197751 Printed all double excitations greater than 0.005982 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5854 % Double Excitation Contribution (+/-): 0.5742 % / 1.8404 % ||T1||/||T2|| : 6.3572 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 | | 0.573585 | | 2 2 | 2 1 | 58 | | -0.352207 | | 3 3 | 1 1 | 72 | | -0.573585 | | 3 3 | 2 1 | 73 | | 0.352207 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007038 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.007162 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.009062 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.006491 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.006842 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.015790 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.017566 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.008046 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.009034 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.011319 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.012343 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.006812 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.007692 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.009109 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.010180 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.006585 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | 0.006472 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | -0.007897 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.007612 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.009116 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.008818 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.010233 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.006667 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | 0.007038 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.007162 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.009062 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.006491 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.006842 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.015790 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.017566 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | 0.008046 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | -0.009034 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.011319 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.012343 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.006812 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.007692 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.009109 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.010180 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | -0.006585 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | -0.006472 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | 0.007897 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.007612 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.009116 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.008818 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.010233 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | 0.006667 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.014894 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.024931 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.020526 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.010882 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.015375 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.020709 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.011393 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.010386 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.006278 | | 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.009793 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.011713 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.026997 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.012234 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.028639 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.019825 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.026413 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.015625 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.021281 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.007976 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.009047 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.010337 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.012516 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.013561 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.016182 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | -0.012234 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.028639 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | -0.024943 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.008845 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.016792 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.008090 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.015722 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.006966 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.008519 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007402 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.008865 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.019825 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.026413 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.008845 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.016792 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (-) 2760 | -0.009370 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.015625 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.021281 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.008090 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | 0.015722 | | 3 2 3 2 | 4 4 1 1 | 75 60 | (-) 2835 | -0.007740 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | 0.007976 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | -0.009047 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | 0.010337 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | -0.012516 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | -0.006966 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | 0.008519 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | -0.013561 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | 0.016182 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.007402 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.008865 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.014894 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.024931 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.020526 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | 0.010882 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | 0.015375 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | -0.020709 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.011393 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | -0.010386 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.006278 | | 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | -0.009793 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.011713 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.007005 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007641 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007531 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.007005 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007531 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | -0.007641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.197571 Printed all double excitations greater than 0.006216 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= 0.338313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275094 7.485694 2 0.338304 9.205710 Converged root to diff. 0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.880798186234188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6292 % Double Excitation Contribution (+/-): 1.1729 % / 2.1980 % ||T1||/||T2|| : 5.3541 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 | | 0.835167 | | 1 1 | 2 2 | 30 | | 0.345876 | | 1 1 | 3 2 | 31 | | -0.274761 | | 1 1 | 4 2 | 32 | | 0.230023 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.037539 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.037539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.196600 Printed all double excitations greater than 0.036720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7665 % Double Excitation Contribution (+/-): 0.9541 % / 1.2794 % ||T1||/||T2|| : 6.6161 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 | | 0.552065 | | 2 2 | 2 1 | 58 | | -0.365280 | | 3 3 | 1 1 | 72 | | 0.552065 | | 3 3 | 2 1 | 73 | | -0.365280 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.006536 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.006665 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.008584 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | -0.006319 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.006316 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.006626 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.015557 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.016160 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.009140 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.008407 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.011173 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.011681 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.007397 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.007664 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.008824 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.009673 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (+) 1693 | -0.006309 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.006631 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | 0.006223 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | -0.007491 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.007397 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.008712 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.008628 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.009776 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | 0.006163 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.006786 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.006536 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | -0.006665 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.008584 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | -0.006319 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.006316 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.006626 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.015557 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.016160 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.009140 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.008407 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.011173 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.011681 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.007397 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.007664 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.008824 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.009673 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (+) 2668 | -0.006309 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.006631 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | 0.006223 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | -0.007491 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.007397 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.008712 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.008628 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.009776 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.006163 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.006786 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.013657 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.023300 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.019304 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.010335 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.014641 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.019772 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.011139 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.010294 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.006322 | | 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.009890 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.011962 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.024151 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.025770 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.012117 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.023231 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.020247 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.018449 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.016343 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.007571 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.008514 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.010182 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.011529 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.013005 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.015387 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.025770 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.012117 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.023451 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.015738 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.009528 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.014707 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.008730 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.007600 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.007890 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007635 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009079 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.023231 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.020247 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.015738 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.009528 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.009341 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.018449 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.016343 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.014707 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.008730 | | 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.007604 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.007571 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.008514 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.010182 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.011529 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | 0.007600 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | -0.007890 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.013005 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.015387 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007635 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009079 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.013657 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.023300 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.019304 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.010335 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.014641 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.019772 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.011139 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.010294 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.006322 | | 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.009890 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.011962 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006720 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007341 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007341 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006720 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007341 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.197754 Printed all double excitations greater than 0.005978 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.275094 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275193 7.488375 Converged root to diff. -0.000099 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.943909091487498 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7214 % Double Excitation Contribution (+/-): 1.1327 % / 2.1459 % ||T1||/||T2|| : 5.4315 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 | | 0.835464 | | 1 1 | 2 2 | 30 | | 0.346212 | | 1 1 | 3 2 | 31 | | -0.274703 | | 1 1 | 4 2 | 32 | | 0.230373 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.036889 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.036889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.196694 Printed all double excitations greater than 0.036214 ******************************************************************************* -------------------------- 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= 0.363257 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2805606191 7.6344428000 2 0.3451999690 9.3933689859 3 0.3633160292 9.8863320608 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.938541182056781 @@ 2 2 -106.873901832130585 @@ 2 3 -106.855785771916914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9013 % Double Excitation Contribution : 8.0987 % ||T1||/||T2|| : 3.3686 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 | | 0.824327 | | 1 2 | 2 1 | 32 | | 0.333081 | | 1 2 | 3 1 | 33 | | -0.258968 | | 1 2 | 4 1 | 34 | | 0.219720 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.073117 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.080993 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.071213 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.058778 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.064446 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.069925 | | 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.061016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.191730 Printed all double excitations greater than 0.056916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0018 % Double Excitation Contribution : 7.9982 % ||T1||/||T2|| : 3.3916 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 | | 0.803483 | | 2 1 | 2 2 | 17 | | -0.471649 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.064623 | | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.073236 | | 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.058799 | | 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.062781 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.072029 | | 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.057711 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.060663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.191835 Printed all double excitations greater than 0.056562 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4397 % Double Excitation Contribution : 7.5603 % ||T1||/||T2|| : 3.4967 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 | | -0.274235 | | 1 2 | 2 1 | 32 | | 0.788047 | | 1 2 | 3 1 | 33 | | 0.362370 | | 1 2 | 4 1 | 34 | | 0.205797 | | 1 2 | 6 1 | 36 | | -0.212857 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.062573 | | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.079528 | | 1 1 2 1 | 8 15 1 2 | 38 43 | 2726 | -0.059058 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.059449 | | 1 1 2 1 | 21 15 1 2 | 51 43 | 2739 | 0.055046 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.067406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.192291 Printed all double excitations greater than 0.054992 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= 0.363316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280561 7.634445 2 0.345200 9.393372 3 0.363316 9.886335 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.855785654862629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9013 % Double Excitation Contribution : 8.0987 % ||T1||/||T2|| : 3.3686 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 | | 0.824327 | | 1 2 | 2 1 | 32 | | 0.333081 | | 1 2 | 3 1 | 33 | | -0.258968 | | 1 2 | 4 1 | 34 | | 0.219720 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.073117 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.080993 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.071213 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.058778 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.064446 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.069925 | | 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.061016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.191730 Printed all double excitations greater than 0.056916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0018 % Double Excitation Contribution : 7.9982 % ||T1||/||T2|| : 3.3916 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 | | 0.803483 | | 2 1 | 2 2 | 17 | | -0.471649 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.064623 | | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.073236 | | 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.058799 | | 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.062781 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.072029 | | 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.057711 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.060663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.191835 Printed all double excitations greater than 0.056562 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4397 % Double Excitation Contribution : 7.5603 % ||T1||/||T2|| : 3.4967 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 | | -0.274235 | | 1 2 | 2 1 | 32 | | 0.788047 | | 1 2 | 3 1 | 33 | | 0.362370 | | 1 2 | 4 1 | 34 | | 0.205797 | | 1 2 | 6 1 | 36 | | -0.212857 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.062573 | | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.079528 | | 1 1 2 1 | 8 15 1 2 | 38 43 | 2726 | -0.059058 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.059449 | | 1 1 2 1 | 21 15 1 2 | 51 43 | 2739 | 0.055046 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.067406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.192291 Printed all double excitations greater than 0.054992 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= 0.345200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280569 7.634677 2 0.345215 9.393777 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.873886850349308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9468 % Double Excitation Contribution : 8.0532 % ||T1||/||T2|| : 3.3790 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 | | 0.824537 | | 1 2 | 2 1 | 32 | | 0.333158 | | 1 2 | 3 1 | 33 | | -0.259047 | | 1 2 | 4 1 | 34 | | 0.219750 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.072794 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.080708 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.071008 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.058772 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.064079 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.069610 | | 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.060788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.191778 Printed all double excitations greater than 0.056756 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0493 % Double Excitation Contribution : 7.9507 % ||T1||/||T2|| : 3.4026 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 | | 0.803743 | | 2 1 | 2 2 | 17 | | -0.471718 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.064254 | | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.072910 | | 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.058570 | | 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.062401 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.071698 | | 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.057479 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.060415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.191885 Printed all double excitations greater than 0.056394 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.280569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280598 7.635471 Converged root to diff. -0.000029 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.938503379644530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0996 % Double Excitation Contribution : 7.9004 % ||T1||/||T2|| : 3.4143 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 | | 0.825263 | | 1 2 | 2 1 | 32 | | 0.333425 | | 1 2 | 3 1 | 33 | | -0.259199 | | 1 2 | 4 1 | 34 | | 0.219882 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.071712 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.079765 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.070318 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.058738 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.062823 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.068544 | | 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.059999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.191937 Printed all double excitations greater than 0.056215 ******************************************************************************* -------------------------- 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= 0.359919 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2784251004 7.5763323794 2 0.3433865499 9.3440233415 3 0.3604041982 9.8070971090 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.940676700785062 @@ 2 2 -106.875715251251208 @@ 2 3 -106.858697602902851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2000 % Double Excitation Contribution (+/-): 0.7829 % / 2.0171 % ||T1||/||T2|| : 5.8919 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 | | 0.834883 | | 1 2 | 2 1 | 32 | | 0.358033 | | 1 2 | 3 1 | 33 | | -0.258328 | | 1 2 | 4 1 | 34 | | 0.244656 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.034820 | | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.040041 | | 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.034669 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.035394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197180 Printed all double excitations greater than 0.033466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0383 % Double Excitation Contribution (+/-): 0.9477 % / 2.0140 % ||T1||/||T2|| : 5.7240 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 | | 0.812687 | | 2 1 | 2 2 | 17 | | -0.494963 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.036254 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.036354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.197016 Printed all double excitations greater than 0.034419 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3534 % Double Excitation Contribution (+/-): 0.7344 % / 1.9122 % ||T1||/||T2|| : 6.0650 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 | | -0.312318 | | 1 2 | 2 1 | 32 | | 0.782974 | | 1 2 | 3 1 | 33 | | 0.371037 | | 1 2 | 4 1 | 34 | | 0.229061 | | 1 2 | 6 1 | 36 | | -0.241018 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.037038 | | 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.033698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.197336 Printed all double excitations greater than 0.032537 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= 0.360404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278430 7.576458 2 0.343391 9.344158 3 0.360409 9.807214 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.858693293159789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2000 % Double Excitation Contribution (+/-): 0.7829 % / 2.0171 % ||T1||/||T2|| : 5.8919 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 | | 0.834882 | | 1 2 | 2 1 | 32 | | 0.358035 | | 1 2 | 3 1 | 33 | | -0.258327 | | 1 2 | 4 1 | 34 | | 0.244657 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.034820 | | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.040041 | | 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.034669 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.035394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197180 Printed all double excitations greater than 0.033466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0383 % Double Excitation Contribution (+/-): 0.9477 % / 2.0140 % ||T1||/||T2|| : 5.7240 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 | | 0.812687 | | 2 1 | 2 2 | 17 | | -0.494963 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.036254 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.036354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.197016 Printed all double excitations greater than 0.034419 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3534 % Double Excitation Contribution (+/-): 0.7344 % / 1.9122 % ||T1||/||T2|| : 6.0650 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 | | -0.312321 | | 1 2 | 2 1 | 32 | | 0.782973 | | 1 2 | 3 1 | 33 | | 0.371037 | | 1 2 | 4 1 | 34 | | 0.229060 | | 1 2 | 6 1 | 36 | | -0.241018 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.037038 | | 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.033698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.197336 Printed all double excitations greater than 0.032537 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= 0.343391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278419 7.576179 2 0.343394 9.344217 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.875708123321687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2166 % Double Excitation Contribution (+/-): 0.7771 % / 2.0063 % ||T1||/||T2|| : 5.9099 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 | | 0.834958 | | 1 2 | 2 1 | 32 | | 0.358075 | | 1 2 | 3 1 | 33 | | -0.258358 | | 1 2 | 4 1 | 34 | | 0.244643 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.034668 | | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.039904 | | 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.034571 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.035247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.197197 Printed all double excitations greater than 0.033367 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0569 % Double Excitation Contribution (+/-): 0.9407 % / 2.0024 % ||T1||/||T2|| : 5.7426 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 | | 0.812799 | | 2 1 | 2 2 | 17 | | -0.494985 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.036098 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.036194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.197035 Printed all double excitations greater than 0.034311 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.278419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278408 7.575879 Converged root to diff. 0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.940693358036199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2781 % Double Excitation Contribution (+/-): 0.7558 % / 1.9661 % ||T1||/||T2|| : 5.9782 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 | | 0.835211 | | 1 2 | 2 1 | 32 | | 0.358235 | | 1 2 | 3 1 | 33 | | -0.258364 | | 1 2 | 4 1 | 34 | | 0.244752 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.034099 | | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.039409 | | 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.034199 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.034699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197259 Printed all double excitations greater than 0.032996 ******************************************************************************* -------------------------- 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= 0.363257 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2805606191 7.6344428000 2 0.3451999690 9.3933689859 3 0.3633160292 9.8863320608 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.938541182056781 @@ 3 2 -106.873901832130585 @@ 3 3 -106.855785771916914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9013 % Double Excitation Contribution : 8.0987 % ||T1||/||T2|| : 3.3686 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 | | 0.824327 | | 1 3 | 2 1 | 38 | | 0.333081 | | 1 3 | 3 1 | 39 | | -0.258968 | | 1 3 | 4 1 | 40 | | 0.219720 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.064446 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.069925 | | 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.061016 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.073117 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.080993 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.071213 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.058778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.191730 Printed all double excitations greater than 0.056916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0018 % Double Excitation Contribution : 7.9982 % ||T1||/||T2|| : 3.3916 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 | | 0.803483 | | 3 1 | 2 2 | 17 | | -0.471649 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.062781 | | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.072029 | | 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.057711 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.064623 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.073236 | | 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.058799 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.060663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.191835 Printed all double excitations greater than 0.056562 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4397 % Double Excitation Contribution : 7.5603 % ||T1||/||T2|| : 3.4967 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 | | -0.274235 | | 1 3 | 2 1 | 38 | | 0.788047 | | 1 3 | 3 1 | 39 | | 0.362370 | | 1 3 | 4 1 | 40 | | 0.205797 | | 1 3 | 6 1 | 42 | | -0.212857 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 23 1 2 | 40 51 | 3240 | 0.055046 | | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.067406 | | 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.062573 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.079528 | | 1 1 3 1 | 21 23 1 2 | 57 51 | 3257 | -0.059058 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.059449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.192291 Printed all double excitations greater than 0.054992 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= 0.363316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280561 7.634445 2 0.345200 9.393372 3 0.363316 9.886335 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.855785654862643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9013 % Double Excitation Contribution : 8.0987 % ||T1||/||T2|| : 3.3686 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 | | 0.824327 | | 1 3 | 2 1 | 38 | | 0.333081 | | 1 3 | 3 1 | 39 | | -0.258968 | | 1 3 | 4 1 | 40 | | 0.219720 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.064446 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.069925 | | 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.061016 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.073117 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.080993 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.071213 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.058778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.191730 Printed all double excitations greater than 0.056916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0018 % Double Excitation Contribution : 7.9982 % ||T1||/||T2|| : 3.3916 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 | | 0.803483 | | 3 1 | 2 2 | 17 | | -0.471649 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.062781 | | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.072029 | | 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.057711 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.064623 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.073236 | | 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.058799 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.060663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.191835 Printed all double excitations greater than 0.056562 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4397 % Double Excitation Contribution : 7.5603 % ||T1||/||T2|| : 3.4967 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 | | -0.274235 | | 1 3 | 2 1 | 38 | | 0.788047 | | 1 3 | 3 1 | 39 | | 0.362370 | | 1 3 | 4 1 | 40 | | 0.205797 | | 1 3 | 6 1 | 42 | | -0.212857 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 23 1 2 | 40 51 | 3240 | 0.055046 | | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.067406 | | 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.062573 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.079528 | | 1 1 3 1 | 21 23 1 2 | 57 51 | 3257 | -0.059058 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.059449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.192291 Printed all double excitations greater than 0.054992 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= 0.345200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280569 7.634677 2 0.345215 9.393777 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.873886850349308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9468 % Double Excitation Contribution : 8.0532 % ||T1||/||T2|| : 3.3790 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 | | 0.824537 | | 1 3 | 2 1 | 38 | | 0.333158 | | 1 3 | 3 1 | 39 | | -0.259047 | | 1 3 | 4 1 | 40 | | 0.219750 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.064079 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.069610 | | 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.060788 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.072794 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.080708 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.071008 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.058772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.191778 Printed all double excitations greater than 0.056756 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0493 % Double Excitation Contribution : 7.9507 % ||T1||/||T2|| : 3.4026 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 | | 0.803743 | | 3 1 | 2 2 | 17 | | -0.471718 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.062401 | | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.071698 | | 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.057479 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.064254 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.072910 | | 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.058570 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.060415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.191885 Printed all double excitations greater than 0.056394 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.280569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280598 7.635471 Converged root to diff. -0.000029 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.938503379644530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0996 % Double Excitation Contribution : 7.9004 % ||T1||/||T2|| : 3.4143 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 | | 0.825263 | | 1 3 | 2 1 | 38 | | 0.333425 | | 1 3 | 3 1 | 39 | | -0.259199 | | 1 3 | 4 1 | 40 | | 0.219882 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.062823 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.068544 | | 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.059999 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.071712 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.079765 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.070318 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.058738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.191937 Printed all double excitations greater than 0.056215 ******************************************************************************* -------------------------- 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= 0.359919 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2784251004 7.5763323794 2 0.3433865499 9.3440233415 3 0.3604041982 9.8070971090 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.940676700785062 @@ 3 2 -106.875715251251208 @@ 3 3 -106.858697602902851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2000 % Double Excitation Contribution (+/-): 0.7829 % / 2.0171 % ||T1||/||T2|| : 5.8919 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 | | 0.834883 | | 1 3 | 2 1 | 38 | | 0.358033 | | 1 3 | 3 1 | 39 | | -0.258328 | | 1 3 | 4 1 | 40 | | 0.244656 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.035394 | | 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.034820 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.040041 | | 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.034669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197180 Printed all double excitations greater than 0.033466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0383 % Double Excitation Contribution (+/-): 0.9477 % / 2.0140 % ||T1||/||T2|| : 5.7240 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 | | 0.812687 | | 3 1 | 2 2 | 17 | | -0.494963 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.036354 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.036254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.197016 Printed all double excitations greater than 0.034419 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3534 % Double Excitation Contribution (+/-): 0.7344 % / 1.9122 % ||T1||/||T2|| : 6.0650 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 | | -0.312318 | | 1 3 | 2 1 | 38 | | 0.782974 | | 1 3 | 3 1 | 39 | | 0.371037 | | 1 3 | 4 1 | 40 | | 0.229061 | | 1 3 | 6 1 | 42 | | -0.241018 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.033698 | | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.037038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.197336 Printed all double excitations greater than 0.032537 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= 0.360404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278430 7.576458 2 0.343391 9.344158 3 0.360409 9.807214 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.858693293159789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2000 % Double Excitation Contribution (+/-): 0.7829 % / 2.0171 % ||T1||/||T2|| : 5.8919 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 | | 0.834882 | | 1 3 | 2 1 | 38 | | 0.358035 | | 1 3 | 3 1 | 39 | | -0.258327 | | 1 3 | 4 1 | 40 | | 0.244657 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.035394 | | 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.034820 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.040041 | | 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.034669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197180 Printed all double excitations greater than 0.033466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0383 % Double Excitation Contribution (+/-): 0.9477 % / 2.0140 % ||T1||/||T2|| : 5.7240 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 | | 0.812687 | | 3 1 | 2 2 | 17 | | -0.494963 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.036354 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.036254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.197016 Printed all double excitations greater than 0.034419 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3534 % Double Excitation Contribution (+/-): 0.7344 % / 1.9122 % ||T1||/||T2|| : 6.0650 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 | | -0.312321 | | 1 3 | 2 1 | 38 | | 0.782973 | | 1 3 | 3 1 | 39 | | 0.371037 | | 1 3 | 4 1 | 40 | | 0.229060 | | 1 3 | 6 1 | 42 | | -0.241018 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.033698 | | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.037038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.197336 Printed all double excitations greater than 0.032537 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= 0.343391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278419 7.576179 2 0.343394 9.344217 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.875708123321687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2166 % Double Excitation Contribution (+/-): 0.7771 % / 2.0063 % ||T1||/||T2|| : 5.9099 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 | | 0.834958 | | 1 3 | 2 1 | 38 | | 0.358075 | | 1 3 | 3 1 | 39 | | -0.258358 | | 1 3 | 4 1 | 40 | | 0.244643 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.035247 | | 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.034668 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.039904 | | 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.034571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.197197 Printed all double excitations greater than 0.033367 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0569 % Double Excitation Contribution (+/-): 0.9407 % / 2.0024 % ||T1||/||T2|| : 5.7426 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 | | 0.812799 | | 3 1 | 2 2 | 17 | | -0.494985 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.036194 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.036098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.197035 Printed all double excitations greater than 0.034311 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.278419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278408 7.575879 Converged root to diff. 0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.940693358036199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2781 % Double Excitation Contribution (+/-): 0.7558 % / 1.9661 % ||T1||/||T2|| : 5.9782 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 | | 0.835211 | | 1 3 | 2 1 | 38 | | 0.358235 | | 1 3 | 3 1 | 39 | | -0.258364 | | 1 3 | 4 1 | 40 | | 0.244752 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.034699 | | 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.034099 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.039409 | | 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.034199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197259 Printed all double excitations greater than 0.032996 ******************************************************************************* -------------------------- 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= 0.428712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3471261393 9.4457827455 2 0.3485673701 9.4850006296 3 0.4284391319 11.6584218281 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.871975661849120 @@ 4 2 -106.870534431082959 @@ 4 3 -106.790662669260570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2382 % Double Excitation Contribution : 7.7618 % ||T1||/||T2|| : 3.4473 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 | | 0.570520 | | 2 3 | 2 1 | 29 | | -0.331929 | | 3 2 | 1 1 | 13 | | 0.570520 | | 3 2 | 2 1 | 14 | | -0.331929 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.056100 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.056100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.192081 Printed all double excitations greater than 0.055720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4460 % Double Excitation Contribution : 7.5540 % ||T1||/||T2|| : 3.4983 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 | | 0.572834 | | 2 3 | 2 1 | 29 | | -0.329942 | | 3 2 | 1 1 | 13 | | -0.572836 | | 3 2 | 2 1 | 14 | | 0.329943 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.055807 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.055807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.192298 Printed all double excitations greater than 0.054969 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2768 % Double Excitation Contribution : 7.7232 % ||T1||/||T2|| : 3.4566 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 | | 0.352593 | | 2 3 | 2 1 | 29 | | 0.554422 | | 3 2 | 1 1 | 13 | | 0.352555 | | 3 2 | 2 1 | 14 | | 0.554362 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | 89 | 0.013549 | | 3 2 1 1 | 2 10 1 2 | 2 25 | 1538 | 0.013550 | | 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.014818 | | 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | 0.014611 | | 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | 0.014613 | | 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.014820 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.014141 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.018395 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.027114 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.019111 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.052154 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.045410 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.020220 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.031105 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.038832 | | 4 1 1 1 | 4 5 1 2 | 4 33 | 5444 | -0.015350 | | 4 1 1 1 | 5 5 1 2 | 5 33 | 5445 | 0.013036 | | 4 1 1 1 | 6 5 1 2 | 6 33 | 5446 | 0.014739 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.025185 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.015259 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.012224 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.012248 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.012410 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.012152 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.025476 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.032817 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.022882 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.012062 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.014164 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.021718 | | 3 1 2 1 | 4 28 1 1 | 16 28 | 5246 | 0.013480 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.032139 | | 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | -0.024349 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.020379 | | 3 1 2 1 | 13 28 1 1 | 25 28 | 5255 | 0.013335 | | 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | 0.016934 | | 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | -0.020580 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.024029 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.044245 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.045473 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.040252 | | 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.016980 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.025676 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.030294 | | 3 1 2 1 | 7 5 1 2 | 19 33 | 5459 | -0.015764 | | 3 1 2 1 | 9 5 1 2 | 21 33 | 5461 | 0.014120 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.011620 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.011618 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.019861 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.029132 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.036599 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.027501 | | 2 1 3 1 | 5 27 1 1 | 32 27 | 5220 | 0.013389 | | 2 1 3 1 | 7 27 1 1 | 34 27 | 5222 | 0.014007 | | 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | 0.017406 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.027238 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.047139 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.025188 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.015261 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.012225 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.012250 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.012411 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.029136 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.036603 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.027504 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.014142 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.018397 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.027117 | | 4 2 1 2 | 4 3 1 1 | 4 59 | 6536 | 0.013482 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.032142 | | 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | -0.024352 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.020381 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.027241 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.047144 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.052160 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.045415 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.020222 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.031108 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.038837 | | 4 2 1 2 | 1 8 2 1 | 7 64 | 6749 | -0.015351 | | 4 2 1 2 | 2 8 2 1 | 8 64 | 6750 | 0.013038 | | 4 2 1 2 | 3 8 2 1 | 9 64 | 6751 | 0.014741 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | -0.012154 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.019113 | | 3 2 2 2 | 8 2 1 1 | 20 58 | 6510 | 0.013390 | | 3 2 2 2 | 10 2 1 1 | 22 58 | 6512 | 0.014009 | | 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | 0.017408 | | 3 2 2 2 | 1 3 1 1 | 13 59 | 6545 | 0.013337 | | 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | 0.016936 | | 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | -0.020582 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.025479 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.032820 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.022884 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.012063 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.014165 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.021720 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.019863 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.024032 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.044249 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.045478 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.040256 | | 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.016982 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.025679 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.030297 | | 2 2 3 2 | 7 7 1 1 | 34 63 | 6734 | -0.015766 | | 2 2 3 2 | 9 7 1 1 | 36 63 | 6736 | 0.014121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.192122 Printed all double excitations greater than 0.011116 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= 0.428439 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347126 9.445774 2 0.348567 9.484991 3 0.428439 11.658409 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 -106.790663130411659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2382 % Double Excitation Contribution : 7.7618 % ||T1||/||T2|| : 3.4473 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 | | 0.570521 | | 2 3 | 2 1 | 29 | | -0.331929 | | 3 2 | 1 1 | 13 | | 0.570521 | | 3 2 | 2 1 | 14 | | -0.331929 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.056100 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.056100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.192081 Printed all double excitations greater than 0.055720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4460 % Double Excitation Contribution : 7.5540 % ||T1||/||T2|| : 3.4983 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 | | 0.572834 | | 2 3 | 2 1 | 29 | | -0.329942 | | 3 2 | 1 1 | 13 | | -0.572836 | | 3 2 | 2 1 | 14 | | 0.329943 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.055807 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.055807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.192298 Printed all double excitations greater than 0.054969 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2768 % Double Excitation Contribution : 7.7232 % ||T1||/||T2|| : 3.4566 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 | | 0.352592 | | 2 3 | 2 1 | 29 | | 0.554423 | | 3 2 | 1 1 | 13 | | 0.352554 | | 3 2 | 2 1 | 14 | | 0.554363 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | 89 | 0.013549 | | 3 2 1 1 | 2 10 1 2 | 2 25 | 1538 | 0.013550 | | 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.014818 | | 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | 0.014611 | | 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | 0.014613 | | 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.014820 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.014140 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.018395 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.027114 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.019111 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.052154 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.045411 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.020220 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.031105 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.038832 | | 4 1 1 1 | 4 5 1 2 | 4 33 | 5444 | -0.015350 | | 4 1 1 1 | 5 5 1 2 | 5 33 | 5445 | 0.013036 | | 4 1 1 1 | 6 5 1 2 | 6 33 | 5446 | 0.014739 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.025185 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.015259 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.012224 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.012248 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.012410 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.012152 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.025476 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.032817 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.022882 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.012062 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.014164 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.021718 | | 3 1 2 1 | 4 28 1 1 | 16 28 | 5246 | 0.013480 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.032139 | | 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | -0.024349 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.020379 | | 3 1 2 1 | 13 28 1 1 | 25 28 | 5255 | 0.013335 | | 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | 0.016934 | | 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | -0.020580 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.024029 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.044245 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.045473 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.040252 | | 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.016980 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.025676 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.030294 | | 3 1 2 1 | 7 5 1 2 | 19 33 | 5459 | -0.015764 | | 3 1 2 1 | 9 5 1 2 | 21 33 | 5461 | 0.014120 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.011619 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.011618 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.019861 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.029132 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.036599 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.027501 | | 2 1 3 1 | 5 27 1 1 | 32 27 | 5220 | 0.013389 | | 2 1 3 1 | 7 27 1 1 | 34 27 | 5222 | 0.014007 | | 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | 0.017406 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.027238 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.047139 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.025187 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.015261 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.012225 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.012250 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.012411 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.029135 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.036603 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.027504 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.014142 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.018397 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.027117 | | 4 2 1 2 | 4 3 1 1 | 4 59 | 6536 | 0.013482 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.032142 | | 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | -0.024352 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.020381 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.027241 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.047144 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.052160 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.045415 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.020222 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.031108 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.038837 | | 4 2 1 2 | 1 8 2 1 | 7 64 | 6749 | -0.015351 | | 4 2 1 2 | 2 8 2 1 | 8 64 | 6750 | 0.013038 | | 4 2 1 2 | 3 8 2 1 | 9 64 | 6751 | 0.014741 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | -0.012154 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.019113 | | 3 2 2 2 | 8 2 1 1 | 20 58 | 6510 | 0.013390 | | 3 2 2 2 | 10 2 1 1 | 22 58 | 6512 | 0.014009 | | 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | 0.017408 | | 3 2 2 2 | 1 3 1 1 | 13 59 | 6545 | 0.013337 | | 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | 0.016936 | | 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | -0.020582 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.025479 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.032820 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.022884 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.012063 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.014165 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.021720 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.019863 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.024032 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.044249 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.045478 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.040256 | | 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.016982 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.025679 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.030297 | | 2 2 3 2 | 7 7 1 1 | 34 63 | 6734 | -0.015766 | | 2 2 3 2 | 9 7 1 1 | 36 63 | 6736 | 0.014121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.192122 Printed all double excitations greater than 0.011116 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= 0.348567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347124 9.445711 2 0.348555 9.484662 Converged root to diff. 0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.870546889789296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4051 % Double Excitation Contribution : 7.5949 % ||T1||/||T2|| : 3.4881 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 | | 0.571171 | | 2 3 | 2 1 | 29 | | -0.332082 | | 3 2 | 1 1 | 13 | | 0.571171 | | 3 2 | 2 1 | 14 | | -0.332082 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.055316 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.055316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9376 Printed all single excitations greater than 0.192255 Printed all double excitations greater than 0.055118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6168 % Double Excitation Contribution : 7.3832 % ||T1||/||T2|| : 3.5418 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 | | 0.573501 | | 2 3 | 2 1 | 29 | | -0.330079 | | 3 2 | 1 1 | 13 | | -0.573501 | | 3 2 | 2 1 | 14 | | 0.330079 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.055011 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.055011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.192475 Printed all double excitations greater than 0.054344 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.347124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347127 9.445794 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 -106.871975232177618 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4087 % Double Excitation Contribution : 7.5913 % ||T1||/||T2|| : 3.4890 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 | | 0.571168 | | 2 3 | 2 1 | 29 | | -0.332100 | | 3 2 | 1 1 | 13 | | 0.571168 | | 3 2 | 2 1 | 14 | | -0.332100 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.055299 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.055299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9376 Printed all single excitations greater than 0.192259 Printed all double excitations greater than 0.055105 ******************************************************************************* -------------------------- 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= 0.426714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3441636695 9.3651698420 2 0.3482156448 9.4754296997 3 0.4267764815 11.6131788109 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.874938131631509 @@ 4 2 -106.870886156297018 @@ 4 3 -106.792325319600266 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5212 % Double Excitation Contribution (+/-): 0.5911 % / 1.8877 % ||T1||/||T2|| : 6.2724 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 | | 0.573454 | | 2 3 | 2 1 | 29 | | -0.352037 | | 3 2 | 1 1 | 13 | | 0.573454 | | 3 2 | 2 1 | 14 | | -0.352037 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.007012 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007012 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007543 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007652 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007652 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007543 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010836 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.015580 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.020696 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.013164 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.015513 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.014074 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.010048 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.011698 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.006678 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.007013 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.016182 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.017948 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.011504 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.012516 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.009192 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.010260 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.006511 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.007938 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007642 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009149 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.008830 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.010246 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012616 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.021046 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.020297 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.024431 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.015959 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.019629 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008040 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009199 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.010427 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.012481 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.013600 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.016273 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.008217 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.009198 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.006900 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.007775 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.006627 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.006676 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | -0.006348 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011862 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.009029 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.013084 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008227 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012347 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007018 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008356 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007421 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008910 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007086 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007193 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009071 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007086 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007193 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009071 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.014670 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023543 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.027829 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.022841 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.007818 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013578 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.006678 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.007013 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.016182 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.017948 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.011504 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.012516 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.009192 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.010260 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.006511 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.007938 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007642 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009149 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023543 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.027829 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.022841 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010836 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.015580 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.020696 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.008217 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.009198 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.006900 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.007775 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.006627 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.007818 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013578 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.015513 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014074 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.010048 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.011698 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.008830 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.010246 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.013164 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.006676 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021046 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.024431 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.019629 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009199 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.012481 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.016273 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.014670 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012616 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | -0.006348 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011862 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.013084 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012347 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008356 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008910 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.020297 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.009029 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.015959 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008227 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008040 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.010427 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007018 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.013600 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.197506 Printed all double excitations greater than 0.006298 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3979 % Double Excitation Contribution (+/-): 0.6264 % / 1.9757 % ||T1||/||T2|| : 6.1180 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 | | 0.586789 | | 2 3 | 2 1 | 29 | | -0.339716 | | 3 2 | 1 1 | 13 | | -0.586789 | | 3 2 | 2 1 | 14 | | 0.339716 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007202 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007202 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007754 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007754 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007754 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007754 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011151 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.016031 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.021259 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.013591 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.015571 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.014024 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.009867 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.011382 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.006866 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.007195 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.016613 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.018435 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.011797 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.012819 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.009397 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.010498 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.006686 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.008150 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007837 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.009373 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.009024 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.010469 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.013442 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021688 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.021361 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.025134 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.016780 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.020143 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.008506 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.009420 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.010942 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.012746 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.014184 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.016605 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.007910 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.008894 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.006704 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.007531 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.011680 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.009183 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.012720 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.008444 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.012096 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.007230 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.008070 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.007436 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.008459 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007271 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007382 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009288 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.007271 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007382 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.009288 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.015837 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.024701 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.028855 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.023645 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.009218 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.014185 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.006866 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.007195 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.016613 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.018435 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.011797 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.012819 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.009397 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.010498 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.006686 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.008150 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007837 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009373 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.024701 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.028855 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.023645 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011151 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.016031 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.021259 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.007910 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.008894 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.006704 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.007531 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.009218 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.014185 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.015571 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014024 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.009867 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.011382 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.009024 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.010469 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.013591 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021688 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.025134 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.020143 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009420 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.012746 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.016605 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.015837 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013442 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011680 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.012720 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012096 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008070 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008459 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.021361 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.009183 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.016780 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008444 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008506 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.010942 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007230 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.014184 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.197381 Printed all double excitations greater than 0.006452 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2871 % Double Excitation Contribution (+/-): 0.7440 % / 1.9690 % ||T1||/||T2|| : 5.9884 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 | | 0.380195 | | 2 3 | 2 1 | 29 | | 0.554032 | | 3 2 | 1 1 | 13 | | 0.380199 | | 3 2 | 2 1 | 14 | | 0.554038 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | -0.006754 | | 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | 0.006754 | | 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007247 | | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007403 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.007402 | | 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007247 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.007619 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.010025 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.014570 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.009366 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.025875 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.021897 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.010073 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.015372 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.019404 | | 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | -0.006745 | | 4 1 1 1 | 6 5 1 2 | 6 33 | (-) 5446 | -0.006712 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.012362 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.013513 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.007706 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.008249 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.006611 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.006662 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.025694 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.015508 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.016541 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.017804 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.014472 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.013075 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.006618 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.007843 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.009830 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.011703 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.006761 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.014333 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.016007 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.010841 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.012166 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.009091 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.010171 | | 3 1 2 1 | 13 28 1 1 | 25 28 | (-) 5255 | -0.006663 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.006978 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.008460 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.008838 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.010294 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.013902 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.018859 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.019915 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.022418 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.011902 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.018915 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.007523 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.008402 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.010293 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.012542 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.012485 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.015081 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.010266 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.016640 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.019772 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.015254 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.006670 | | 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | -0.006954 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.008684 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.014561 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021663 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.012362 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.013513 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.007706 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.008249 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.006610 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.006662 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.016639 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.019771 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.015254 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.007619 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.010025 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.014570 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.006760 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.014332 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.016007 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.010841 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.012166 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.009091 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.010171 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.014561 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021663 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.025874 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.021897 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.010073 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.015372 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.019403 | | 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | -0.006745 | | 4 2 1 2 | 3 8 2 1 | 9 64 | (-) 6751 | -0.006712 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.009366 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.006670 | | 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | -0.006954 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.008684 | | 3 2 2 2 | 1 3 1 1 | 13 59 | (-) 6545 | -0.006663 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.006978 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.008460 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.008838 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.010294 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.015507 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.017803 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.013075 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.007843 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.011703 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.010266 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.025694 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.013902 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.018859 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.022418 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.018915 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.008402 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.012542 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.015081 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.016541 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.019915 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.014472 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.011902 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.007522 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.006618 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.010293 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.009830 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.012484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.197268 Printed all double excitations greater than 0.006588 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= 0.426776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344164 9.365184 2 0.348216 9.475444 3 0.426777 11.613194 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.792324754199441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5212 % Double Excitation Contribution (+/-): 0.5911 % / 1.8877 % ||T1||/||T2|| : 6.2724 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 | | 0.573453 | | 2 3 | 2 1 | 29 | | -0.352038 | | 3 2 | 1 1 | 13 | | 0.573453 | | 3 2 | 2 1 | 14 | | -0.352038 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.007012 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007012 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007543 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007652 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007652 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007543 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010836 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.015580 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.020696 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.013164 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.015513 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.014074 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.010048 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.011698 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.006678 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.007013 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.016182 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.017948 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.011504 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.012516 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.009192 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.010260 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.006511 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.007938 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007642 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009149 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.008830 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.010246 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012616 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.021046 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.020297 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.024431 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.015959 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.019629 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008040 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009199 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.010427 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.012481 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.013600 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.016273 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.008217 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.009198 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.006900 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.007775 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.006627 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.006676 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | -0.006348 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011862 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.009029 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.013084 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008228 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012347 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007018 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008356 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007421 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008910 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007086 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007193 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009071 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007086 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007193 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009071 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.014670 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023543 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.027829 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.022841 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.007818 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013578 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.006678 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.007013 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.016182 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.017948 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.011504 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.012516 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.009192 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.010260 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.006511 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.007938 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007642 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009149 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023543 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.027829 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.022841 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010836 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.015580 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.020696 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.008217 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.009198 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.006900 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.007775 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.006627 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.007818 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013578 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.015513 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014074 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.010048 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.011698 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.008830 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.010246 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.013164 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.006676 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021046 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.024431 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.019629 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009199 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.012481 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.016273 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.014670 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012616 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | -0.006348 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011862 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.013084 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012347 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008356 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008910 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.020297 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.009029 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.015959 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008228 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008040 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.010427 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007018 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.013600 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.197506 Printed all double excitations greater than 0.006298 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3979 % Double Excitation Contribution (+/-): 0.6264 % / 1.9757 % ||T1||/||T2|| : 6.1180 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 | | 0.586789 | | 2 3 | 2 1 | 29 | | -0.339716 | | 3 2 | 1 1 | 13 | | -0.586789 | | 3 2 | 2 1 | 14 | | 0.339716 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007202 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007202 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007754 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007754 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007754 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007754 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011151 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.016031 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.021259 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.013591 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.015571 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.014024 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.009867 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.011382 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.006866 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.007195 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.016613 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.018435 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.011797 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.012819 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.009397 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.010498 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.006686 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.008150 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007837 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.009373 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.009024 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.010469 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.013442 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021688 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.021361 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.025134 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.016780 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.020143 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.008506 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.009420 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.010942 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.012746 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.014184 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.016605 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.007910 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.008894 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.006704 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.007531 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.011680 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.009183 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.012720 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.008444 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.012096 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.007230 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.008070 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.007436 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.008459 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007271 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007382 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009288 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.007271 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007382 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.009288 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.015837 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.024701 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.028855 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.023645 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.009218 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.014185 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.006866 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.007195 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.016613 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.018435 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.011797 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.012819 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.009397 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.010498 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.006686 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.008150 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007837 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009373 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.024701 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.028855 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.023645 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011151 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.016031 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.021259 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.007910 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.008894 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.006704 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.007531 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.009218 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.014185 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.015571 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014024 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.009867 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.011382 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.009024 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.010469 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.013591 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021688 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.025134 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.020143 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009420 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.012746 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.016605 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.015837 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013442 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011680 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.012720 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012096 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008070 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008459 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.021361 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.009183 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.016780 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008444 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008506 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.010942 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007230 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.014184 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.197381 Printed all double excitations greater than 0.006452 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2871 % Double Excitation Contribution (+/-): 0.7440 % / 1.9690 % ||T1||/||T2|| : 5.9884 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 | | 0.380195 | | 2 3 | 2 1 | 29 | | 0.554031 | | 3 2 | 1 1 | 13 | | 0.380200 | | 3 2 | 2 1 | 14 | | 0.554038 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | -0.006754 | | 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | 0.006754 | | 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007247 | | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007402 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.007402 | | 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007247 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.007619 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.010025 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.014570 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.009366 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.025875 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.021897 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.010073 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.015372 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.019404 | | 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | -0.006745 | | 4 1 1 1 | 6 5 1 2 | 6 33 | (-) 5446 | -0.006712 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.012362 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.013513 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.007706 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.008249 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.006611 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.006662 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.025694 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.015508 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.016541 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.017804 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.014472 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.013075 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.006618 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.007843 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.009830 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.011703 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.006761 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.014333 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.016007 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.010841 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.012166 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.009091 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.010171 | | 3 1 2 1 | 13 28 1 1 | 25 28 | (-) 5255 | -0.006663 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.006978 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.008460 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.008838 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.010294 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.013902 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.018859 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.019915 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.022418 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.011902 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.018915 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.007523 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.008402 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.010293 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.012542 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.012485 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.015081 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.010266 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.016640 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.019772 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.015254 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.006670 | | 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | -0.006954 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.008684 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.014561 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021663 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.012362 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.013513 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.007706 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.008249 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.006610 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.006662 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.016639 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.019771 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.015254 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.007619 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.010025 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.014570 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.006760 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.014332 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.016007 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.010841 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.012166 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.009091 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.010171 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.014561 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021663 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.025874 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.021897 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.010073 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.015372 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.019403 | | 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | -0.006745 | | 4 2 1 2 | 3 8 2 1 | 9 64 | (-) 6751 | -0.006712 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.009366 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.006670 | | 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | -0.006954 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.008684 | | 3 2 2 2 | 1 3 1 1 | 13 59 | (-) 6545 | -0.006663 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.006978 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.008460 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.008838 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.010294 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.015507 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.017803 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.013075 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.007843 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.011703 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.010266 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.025694 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.013902 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.018859 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.022418 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.018915 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.008402 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.012542 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.015081 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.016541 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.019915 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.014472 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.011902 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.007522 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.006618 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.010293 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.009830 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.012484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.197268 Printed all double excitations greater than 0.006588 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= 0.348216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344115 9.363853 2 0.348196 9.474897 Converged root to diff. 0.000020 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.870905727213369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5814 % Double Excitation Contribution (+/-): 0.5754 % / 1.8433 % ||T1||/||T2|| : 6.3519 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 | | 0.573709 | | 2 3 | 2 1 | 29 | | -0.352059 | | 3 2 | 1 1 | 13 | | 0.573709 | | 3 2 | 2 1 | 14 | | -0.352059 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.007007 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007007 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007533 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007644 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007644 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007533 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010793 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.015504 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.020667 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.012745 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.015315 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.013924 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.010003 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.011681 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.006503 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.006856 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.015815 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.017594 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.011333 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.012358 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.009117 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.010189 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.006476 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.007902 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007618 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009123 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.008823 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.010239 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012260 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020524 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.019858 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.023986 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.015648 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.019306 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.007982 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009148 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.010344 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.012401 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.013569 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.016243 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.008050 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.009039 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.006815 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.007695 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.006587 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.006667 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011614 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.008854 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.012879 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008099 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012191 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.006968 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008306 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007403 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008894 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007044 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007167 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009068 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007044 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007167 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009068 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.014304 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023075 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.027424 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.022546 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.007624 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013344 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.006503 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.006856 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.015815 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.017594 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.011333 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.012358 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.009117 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.010189 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.006476 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.007902 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007618 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009123 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023075 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.027424 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.022546 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010793 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.015504 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.020667 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.008050 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.009039 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.006815 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.007695 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.006587 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.007624 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013344 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.015315 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.013924 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.010003 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.011681 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.008823 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.010239 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.012745 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.006667 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020524 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.023986 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.019306 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009148 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.012401 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.016243 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.014304 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012260 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011614 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.012879 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012191 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008306 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008894 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.019858 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.008854 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.015648 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008099 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.007982 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.010344 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.006968 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.013569 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.197567 Printed all double excitations greater than 0.006221 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4604 % Double Excitation Contribution (+/-): 0.6093 % / 1.9303 % ||T1||/||T2|| : 6.1948 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 | | 0.587088 | | 2 3 | 2 1 | 29 | | -0.339688 | | 3 2 | 1 1 | 13 | | -0.587088 | | 3 2 | 2 1 | 14 | | 0.339688 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007197 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007197 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007745 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007745 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007745 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007745 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011106 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.015952 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.021225 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.013171 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.015378 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.013879 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.009820 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.011361 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.006684 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.007032 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.016235 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.018069 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.011620 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.012656 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.009320 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.010423 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.006649 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.008113 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007811 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.009346 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.009016 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.010463 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.013067 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021161 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.020905 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.024684 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.016454 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.019814 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.008445 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.009370 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.010852 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.012662 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.014148 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.016575 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.007742 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.008734 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.006615 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.007448 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.006423 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.011454 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.009002 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.012527 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.008317 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.011951 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.007177 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.008021 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.007413 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.008446 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007227 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007354 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009284 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.007227 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007354 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.009284 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.015513 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.024239 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.028436 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.023342 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.009085 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.013981 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.006684 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.007032 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.016235 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.018069 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.011620 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.012656 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.009320 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.010423 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.006649 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.008113 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007811 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009346 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.024239 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.028436 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.023342 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011106 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.015952 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.021225 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.007742 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.008734 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.006615 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.007448 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.009085 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013981 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.015378 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.013879 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.009820 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.011361 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.009016 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.010463 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.013171 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.006423 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021161 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.024684 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.019814 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009370 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.012662 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.016575 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.015513 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013067 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011454 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.012527 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.011951 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008021 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008446 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.020905 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.009002 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.016454 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008317 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008445 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.010852 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007177 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.014148 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.197444 Printed all double excitations greater than 0.006374 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.344115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344128 9.364194 Converged root to diff. -0.000013 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.874973985123503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5846 % Double Excitation Contribution (+/-): 0.5745 % / 1.8409 % ||T1||/||T2|| : 6.3562 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 | | 0.573703 | | 2 3 | 2 1 | 29 | | -0.352080 | | 3 2 | 1 1 | 13 | | 0.573703 | | 3 2 | 2 1 | 14 | | -0.352080 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.007006 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007006 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007533 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007643 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007643 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007533 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010790 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.015501 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.020661 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.012729 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.015308 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.013917 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.010001 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.011677 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.006494 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.006845 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.015798 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.017573 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.011322 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.012346 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.009111 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.010182 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.006474 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.007900 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007614 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009118 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.008819 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.010234 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012245 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020500 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.019836 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.023961 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.015636 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.019293 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.007978 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009145 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.010341 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.012398 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.013564 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.016238 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.008045 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.009032 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.006809 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.007690 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.006583 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.006664 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011603 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.008845 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.012870 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008090 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012182 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.006965 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008304 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007399 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008891 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007039 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007163 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009063 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007039 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007163 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009063 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.014283 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023052 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.027402 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.022533 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.007614 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013334 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.006494 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.006845 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.015798 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.017573 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.011322 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.012346 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.009111 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.010182 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.006474 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.007900 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007614 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009118 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023052 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.027402 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.022533 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010790 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.015501 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.020661 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.008045 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.009032 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.006809 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.007690 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.006583 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.007614 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013334 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.015308 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.013917 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.010001 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.011677 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.008819 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.010234 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.012729 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.006664 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020500 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.023961 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.019293 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009145 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.012398 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.016238 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.014283 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012245 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011603 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.012870 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012182 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008304 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008891 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.019836 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.008845 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.015636 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008090 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.007978 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.010341 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.006965 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.013564 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.197570 Printed all double excitations greater than 0.006217 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9376722459 Total MP2 energy: -107.2127634491 Total CC2 energy: -107.2162497463 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2411455 | 6.56190 | 52925.308 | 92.57 | | ^1A1 | 2 | 0.3197675 | 8.70132 | 70180.858 | 93.14 | | ^1A1 | 3 | 0.3225589 | 8.77727 | 70793.486 | 92.65 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2403988 | 6.54159 | 52761.448 | 97.01 | | ^3A1 | 2 | 0.3134483 | 8.52936 | 68793.946 | 97.70 | | ^3A1 | 3 | 0.3178609 | 8.64944 | 69762.408 | 97.55 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2519544 | 6.85603 | 55297.601 | 92.73 | | ^1B1 | 2 | 0.3103782 | 8.44582 | 68120.135 | 92.59 | | ^1B1 | 3 | 0.3334422 | 9.07342 | 73182.107 | 92.93 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2510630 | 6.83177 | 55101.952 | 97.42 | | ^3B1 | 2 | 0.3092441 | 8.41496 | 67871.234 | 97.10 | | ^3B1 | 3 | 0.3311771 | 9.01179 | 72684.982 | 97.41 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2519544 | 6.85603 | 55297.601 | 92.73 | | ^1B2 | 2 | 0.3103782 | 8.44582 | 68120.135 | 92.59 | | ^1B2 | 3 | 0.3334422 | 9.07342 | 73182.107 | 92.93 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2510630 | 6.83177 | 55101.952 | 97.42 | | ^3B2 | 2 | 0.3092441 | 8.41496 | 67871.234 | 97.10 | | ^3B2 | 3 | 0.3311771 | 9.01179 | 72684.982 | 97.41 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3197674 | 8.70131 | 70180.823 | 92.81 | | ^1A2 | 2 | 0.3210113 | 8.73516 | 70453.846 | 93.04 | | ^1A2 | 3 | 0.3974182 | 10.81430 | 87223.205 | 92.71 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3178628 | 8.64949 | 69762.819 | 97.55 | | ^3A2 | 2 | 0.3206902 | 8.72642 | 70383.362 | 97.42 | | ^3A2 | 3 | 0.3958824 | 10.77251 | 86886.140 | 97.35 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9751042962 2 ^1A1 -106.8964822282 3 ^1A1 -106.8936908891 1 ^3A1 -106.9758509002 2 ^3A1 -106.9028014629 3 ^3A1 -106.8983888252 1 ^1B1 -106.9642953361 2 ^1B1 -106.9058715688 3 ^1B1 -106.8828075288 1 ^3B1 -106.9651867778 2 ^3B1 -106.9070056495 3 ^3B1 -106.8850725988 1 ^1B2 -106.9642953361 2 ^1B2 -106.9058715688 3 ^1B2 -106.8828075288 1 ^3B2 -106.9651867778 2 ^3B2 -106.9070056495 3 ^3B2 -106.8850725988 1 ^1A2 -106.8964823868 2 ^1A2 -106.8952384013 3 ^1A2 -106.8188315790 1 ^3A2 -106.8983869533 2 ^3A2 -106.8955595476 3 ^3A2 -106.8203673586 Total SCF energy: -106.9376722459 Total RSTAR energy: -107.2162497463 Total CCSD energy: -107.2109911764 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2798260 | 7.61445 | 61414.716 | 95.46 | | ^1A1 | 2 | 0.3470663 | 9.44415 | 76172.238 | 95.46 | | ^1A1 | 3 | 0.3603799 | 9.80643 | 79094.235 | 95.49 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2780949 | 7.56735 | 61034.782 | 98.37 | | ^3A1 | 2 | 0.3365951 | 9.15922 | 73874.094 | 98.69 | | ^3A1 | 3 | 0.3433273 | 9.34241 | 75351.641 | 98.59 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2817392 | 7.66651 | 61834.608 | 95.29 | | ^1B1 | 2 | 0.3471828 | 9.44733 | 76197.824 | 95.52 | | ^1B1 | 3 | 0.3632571 | 9.88473 | 79725.716 | 95.47 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2785878 | 7.58076 | 61142.955 | 98.48 | | ^3B1 | 2 | 0.3448535 | 9.38394 | 75686.592 | 98.46 | | ^3B1 | 3 | 0.3599195 | 9.79391 | 78993.197 | 98.51 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2817392 | 7.66651 | 61834.608 | 95.29 | | ^1B2 | 2 | 0.3471828 | 9.44733 | 76197.824 | 95.52 | | ^1B2 | 3 | 0.3632571 | 9.88473 | 79725.716 | 95.47 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2785878 | 7.58076 | 61142.955 | 98.48 | | ^3B2 | 2 | 0.3448535 | 9.38394 | 75686.592 | 98.46 | | ^3B2 | 3 | 0.3599195 | 9.79391 | 78993.197 | 98.51 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3470636 | 9.44408 | 76171.657 | 95.29 | | ^1A2 | 2 | 0.3484358 | 9.48142 | 76472.809 | 95.53 | | ^1A2 | 3 | 0.4287118 | 11.66584 | 94091.367 | 95.39 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3433254 | 9.34236 | 75351.224 | 98.59 | | ^3A2 | 2 | 0.3479025 | 9.46691 | 76355.782 | 98.51 | | ^3A2 | 3 | 0.4267140 | 11.61148 | 93652.892 | 98.50 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9311651372 2 ^1A1 -106.8639249178 3 ^1A1 -106.8506113203 1 ^3A1 -106.9328962445 2 ^3A1 -106.8743960358 3 ^3A1 -106.8676638363 1 ^1B1 -106.9292519702 2 ^1B1 -106.8638083430 3 ^1B1 -106.8477340824 1 ^3B1 -106.9324033724 2 ^3B1 -106.8661376877 3 ^3B1 -106.8510716867 1 ^1B2 -106.9292519702 2 ^1B2 -106.8638083430 3 ^1B2 -106.8477340824 1 ^3B2 -106.9324033724 2 ^3B2 -106.8661376877 3 ^3B2 -106.8510716867 1 ^1A2 -106.8639275688 2 ^1A2 -106.8625554171 3 ^1A2 -106.7822793589 1 ^3A2 -106.8676657341 2 ^3A2 -106.8630886317 3 ^3A2 -106.7842771980 Total SCF energy: -106.9376722459 Total RSTAR energy: -107.2109911764 Total CC3 energy: -107.2191018011 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2765523 | 7.52537 | 60696.221 | 91.75 | | ^1A1 | 2 | 0.3471247 | 9.44574 | 76185.061 | 92.75 | | ^1A1 | 3 | 0.3585912 | 9.75776 | 78701.676 | 92.01 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2751927 | 7.48837 | 60397.818 | 96.72 | | ^3A1 | 2 | 0.3383036 | 9.20571 | 74249.060 | 97.77 | | ^3A1 | 3 | 0.3441293 | 9.36423 | 75527.648 | 97.59 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2805984 | 7.63547 | 61584.235 | 92.10 | | ^1B1 | 2 | 0.3452150 | 9.39378 | 75765.923 | 92.05 | | ^1B1 | 3 | 0.3633161 | 9.88634 | 79738.677 | 92.44 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2784084 | 7.57588 | 61103.590 | 97.28 | | ^3B1 | 2 | 0.3433937 | 9.34422 | 75366.200 | 97.06 | | ^3B1 | 3 | 0.3604085 | 9.80721 | 79100.524 | 97.35 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2805984 | 7.63547 | 61584.235 | 92.10 | | ^1B2 | 2 | 0.3452150 | 9.39378 | 75765.923 | 92.05 | | ^1B2 | 3 | 0.3633161 | 9.88634 | 79738.677 | 92.44 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2784084 | 7.57588 | 61103.590 | 97.28 | | ^3B2 | 2 | 0.3433937 | 9.34422 | 75366.200 | 97.06 | | ^3B2 | 3 | 0.3604085 | 9.80721 | 79100.524 | 97.35 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3471266 | 9.44579 | 76185.475 | 92.41 | | ^1A2 | 2 | 0.3485549 | 9.48466 | 76498.960 | 92.62 | | ^1A2 | 3 | 0.4284387 | 11.65841 | 94031.418 | 92.28 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3441278 | 9.36419 | 75527.325 | 97.58 | | ^3A2 | 2 | 0.3481961 | 9.47490 | 76420.204 | 97.46 | | ^3A2 | 3 | 0.4267770 | 11.61319 | 93666.734 | 97.29 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9425494665 2 ^1A1 -106.8719771184 3 ^1A1 -106.8605105748 1 ^3A1 -106.9439090915 2 ^3A1 -106.8807981862 3 ^3A1 -106.8749725146 1 ^1B1 -106.9385033796 2 ^1B1 -106.8738868503 3 ^1B1 -106.8557856549 1 ^3B1 -106.9406933580 2 ^3B1 -106.8757081233 3 ^3B1 -106.8586932932 1 ^1B2 -106.9385033796 2 ^1B2 -106.8738868503 3 ^1B2 -106.8557856549 1 ^3B2 -106.9406933580 2 ^3B2 -106.8757081233 3 ^3B2 -106.8586932932 1 ^1A2 -106.8719752322 2 ^1A2 -106.8705468898 3 ^1A2 -106.7906631304 1 ^3A2 -106.8749739851 2 ^3A2 -106.8709057272 3 ^3A2 -106.7923247542 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 5814.113 710.317 Date and time (Linux) : Wed Oct 9 17:24:45 2019 Host name : nazare062.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 36 minutes 56 seconds Total wall time used in DALTON: 11 minutes 51 seconds Date and time (Linux) : Wed Oct 9 17:24:45 2019 Host name : nazare062.cluster